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Showing structure for T3D4580: 1,3-Benzenediol
5054 -OEChem-09042104153D 14 14 0 0 0 0 0 0 0999 V2000 2.3866 1.0334 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.0332 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.3531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.3529 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0504 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.0418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.0419 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.7392 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.1376 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.5907 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5972 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.8254 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 1.9879 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 0.3937 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5054 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 2 donor 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> 5 > <PUBCHEM_CONFORMER_ID> 000013BE00000001 > <PUBCHEM_MMFF94_ENERGY> 17.3003 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18122631822980656054 18185500 45 17330273870797653963 20096714 4 18410856516737732299 21040471 1 18410574002399931076 23552423 10 18260550082276859334 241688 4 16898774883131238314 29004967 10 17975140837881171387 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 2.47 1.67 0.59 0 0.45 0 -0.98 0 0 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.042 > <PUBCHEM_SHAPE_VOLUME> 87.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4580: 1,3-Benzenediol