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Showing structure for BMDB0003012 (Aniline)
6115 -OEChem-09032120343D 14 14 0 0 0 0 0 0 0999 V2000 -2.4046 0.0000 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.0002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 1.2079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.2080 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -1.2078 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 2.1558 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.1561 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 2.1486 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.1482 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.0004 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -0.8755 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 0.8756 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6115 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 2 0.1 3 -0.15 4 -0.15 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 cation 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 000017E300000001 > <PUBCHEM_MMFF94_ENERGY> 26.062 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18413102853342454591 20096714 4 18339080509371921546 21040471 1 18194682789768053636 23552423 10 17756721732179929598 29004967 10 18334019375771263993 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 2.25 1.47 0.6 0.8 0 0 0 0 -0.3 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 286.078 > <PUBCHEM_SHAPE_VOLUME> 80.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003012 (Aniline)