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Showing structure for BMDB0001169 (4-Aminophenol)
403 -OEChem-09032119533D 15 15 0 0 0 0 0 0 0999 V2000 -2.7620 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -0.0001 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -1.2079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 1.2082 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -2.1557 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -0.8758 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 0.8753 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -0.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 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> 403 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 15 0.45 2 -0.9 3 0.1 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 cation 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> 4 > <PUBCHEM_CONFORMER_ID> 0000019300000001 > <PUBCHEM_MMFF94_ENERGY> 28.1291 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410858763163727814 18185500 45 18410852183084049671 20096714 4 18338799017194314155 21040471 1 18338516459875204451 23235685 24 18410852170183304000 23402655 69 18195226842820668589 23552423 10 18045228145837368814 29004967 10 18261399935618171313 5084963 1 18343864419971378272 > <PUBCHEM_SHAPE_MULTIPOLES> 153.79 2.9 1.38 0.59 0.1 0 0 0 0 -0.01 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.66 > <PUBCHEM_SHAPE_VOLUME> 88.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001169 (4-Aminophenol)