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Showing structure for FDB010508 (4-Hydroxybenzoic acid)
135 -OEChem-09232115533D 16 16 0 0 0 0 0 0 0999 V2000 3.4587 -0.0255 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -1.1936 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.0736 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.0354 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 1.2330 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.1828 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -0.0057 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -1.2034 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.0566 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -2.1383 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 2.1523 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -2.1552 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.8900 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -1.1683 -0.0017 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 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 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 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000008700000001 > <PUBCHEM_MMFF94_ENERGY> 26.4346 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411127065296439266 12032990 46 18411990160797858662 12897270 3 18411417297716728037 14325111 11 18410574011106027136 16945 1 18410573942259904388 193761 8 17545884192768768068 20201158 50 18409165489429315055 21040471 1 18338517572424760384 23235685 24 18410288103807411080 23402655 69 18268695127293280949 23552423 10 18333452062073073487 2748010 2 18266740375231910300 29004967 10 18408608045528839954 5084963 1 18270964655966546417 528886 8 18411412886811688857 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 4.18 1.43 0.59 0.22 0.01 0 -0.01 0 0.14 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.264 > <PUBCHEM_SHAPE_VOLUME> 106.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010508 (4-Hydroxybenzoic acid)