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Showing structure for T3D0172: 1,2-Dichlorobenzene
7239 -OEChem-09292103053D 12 12 0 0 0 0 0 0 0999 V2000 2.0030 1.6182 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6175 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.6976 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -0.6972 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.3947 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.3950 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6970 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -0.6978 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 2.4817 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -2.4820 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.2396 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.2409 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7239 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.18 10 0.15 11 0.15 12 0.15 2 -0.18 3 0.18 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001C4700000001 > <PUBCHEM_MMFF94_ENERGY> 16.3943 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17906736899386381998 16945 1 18410855460196733574 18185500 45 18124029289290326423 21040471 1 18338797934873241477 23552423 10 18334579061649890414 2748010 2 18409448085476710757 29004967 10 18116721909352989401 5084963 1 18129653089482000651 > <PUBCHEM_SHAPE_MULTIPOLES> 168.38 2.74 2.04 0.63 0.27 0 0 0 0 0.88 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 330.292 > <PUBCHEM_SHAPE_VOLUME> 100.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0172: 1,2-Dichlorobenzene