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Showing structure for T3D1700: Chlorothalonil
15910 -OEChem-09292112463D 14 14 0 0 0 0 0 0 0999 V2000 -0.0004 -2.8737 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8227 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 1.8228 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4032 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -1.7306 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.7311 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.4319 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.4321 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.1294 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 0.9628 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.9629 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.6604 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.1532 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 3 0 0 0 0 6 14 3 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15910 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.48 14 0.48 2 -0.18 3 -0.18 4 -0.18 5 -0.56 6 -0.56 7 0.07 8 0.07 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00003E2600000001 > <PUBCHEM_MMFF94_ENERGY> 31.2058 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18122625221457647013 12423570 1 12325970035535055896 13140716 1 18411139091178695792 13380535 76 18051688837454727431 14817 1 11439504956066126721 16945 1 18410856568229925538 193761 8 18410573985151769445 20588541 1 18120656000443085274 20871998 184 18201434714612417182 21501502 16 18410579487004758701 2334 1 18410856593999722829 23463225 33 18409731746391327850 23526114 1 18410575093269026228 23552423 10 18333450932517747606 23559900 14 18126281944752517686 241688 4 18410575054598451136 2748010 2 18410852161593466940 54173680 148 18266179435333739483 7364860 26 18196372747888148504 > <PUBCHEM_SHAPE_MULTIPOLES> 285.63 4.37 3.66 0.62 0 1.03 0 -1.31 0 0 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 571.837 > <PUBCHEM_SHAPE_VOLUME> 162.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1700: Chlorothalonil