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Showing structure for T3D3968: 1-Naphthol
7005 -OEChem-09042100233D 19 20 0 0 0 0 0 0 0999 V2000 -1.6808 -2.1934 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.4711 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 0.9098 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -0.8725 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 1.8484 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -1.4097 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 0.0737 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.4316 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.9930 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.3649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 2.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -2.4811 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 2.3673 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -0.2427 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 2.1678 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -1.7287 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 0.6887 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -2.7253 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7005 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.53 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 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 6 2 3 4 5 8 9 rings 6 2 3 6 7 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001B5D00000001 > <PUBCHEM_MMFF94_ENERGY> 34.0675 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.249 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11897880633621643032 12524768 44 18340772541734516615 12897270 3 18411136978239187844 13380535 76 18340481166868790094 16945 1 18410855438764244516 193761 8 15456495607943616768 19973954 147 18410577305356408252 20871998 184 18201441414803609943 21040471 1 18338517413453065088 21501502 16 18411418423013970780 2334 1 18122625217146816482 23552423 10 18260831544025594844 23559900 14 18199475377441164830 241688 4 18266176321514020745 2748010 2 18194963165185585900 369184 2 18410571756079372248 5084963 1 17986664870691246345 528886 8 18411414024978002808 66348 1 18339359772414081564 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 3.51 2.05 0.61 0.7 0.29 0 -0.04 0 -0.54 0 0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 486.823 > <PUBCHEM_SHAPE_VOLUME> 119.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3968: 1-Naphthol