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Showing structure for FDB000662 (Gallic acid)
370 -OEChem-09032121083D 18 18 0 0 0 0 0 0 0999 V2000 3.1158 -0.0411 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 2.3803 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -2.4076 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.1764 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 1.0917 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 0.0417 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.0142 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 1.2075 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -1.2081 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 1.2354 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -1.1801 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.0708 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 2.1912 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -2.1299 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.8760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 3.1216 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -2.2390 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 -1.1460 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 370 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.15 11 -0.15 12 0.63 13 0.15 14 0.15 15 0.45 16 0.45 17 0.45 18 0.5 2 -0.53 3 -0.53 4 -0.65 5 -0.57 6 0.09 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 14 > <PUBCHEM_CONFORMER_ID> 0000017200000001 > <PUBCHEM_MMFF94_ENERGY> 30.8768 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.587 > <PUBCHEM_SHAPE_FINGERPRINT> 13380535 76 18051971721354596008 14325111 11 18338516460028510049 16945 1 18410855451559378181 17990270 104 18410011009597330035 193761 8 17473825503503695104 19973954 147 18410576176043876937 20201158 50 18408039593896548051 20645477 70 18341327877449731991 20871998 22 17982454793524611246 21040471 1 18050568748591052992 23402655 69 18268696231142028549 23552423 10 18410013251696547239 241688 4 17906173949585649520 2748010 2 18121222244747179476 5084963 1 18202004381836381145 528886 8 18411413994886858003 53812653 166 18341888580633831064 63268167 104 18338802204213028849 7364860 26 18343019986635823974 > <PUBCHEM_SHAPE_MULTIPOLES> 217.61 4.15 2.08 0.57 2.09 0.04 0 -0.07 0 -1 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 465.41 > <PUBCHEM_SHAPE_VOLUME> 120.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000662 (Gallic acid)