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Showing structure for CHEM021318: 3-hydroxybenzo(a)pyrene
25890 -OEChem-10091916043D 33 37 0 0 0 0 0 0 0999 V2000 4.8001 -1.3479 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -0.1230 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.2292 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 0.8758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -1.4896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 0.4837 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.5869 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.8952 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -1.8548 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -2.4711 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -2.1193 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 1.3943 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -1.3124 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 0.9668 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -0.3880 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -2.9130 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 3.0424 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -3.5278 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 3.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -2.9181 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.4686 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 1.2218 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -2.3720 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 1.6970 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -0.7265 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 -0.9022 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25890 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 6 2 3 4 8 11 13 rings 6 2 3 5 6 12 14 rings 6 2 4 5 7 9 10 rings 6 3 6 8 15 16 18 rings 6 7 9 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000652200000001 > <PUBCHEM_MMFF94_ENERGY> 77.7283 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.6 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412255155795104983 10616163 171 18339363097077880591 10906281 52 18337691766504884752 10967382 1 18410573980919787364 1100329 8 18410007771366250666 11471102 20 18410853278311181781 12011746 2 18410576162736878278 12236239 1 17846779611875670261 12403259 226 18338512062372447533 12838862 33 18339059567201544228 13132413 78 18413108364049369557 13140716 1 18410285956481973546 138480 1 18194401095927644770 13862211 1 18410569561493820562 14178342 30 17692232454822568552 14790565 3 18265060304517603172 15196674 1 18410574006631575365 15230672 131 13506978153281468859 15442244 35 18411418427266882984 15536298 74 18342458153189289796 1601671 61 18411702062617281848 16945 1 18266740173336642886 1813 80 17240198850282736548 19591789 44 18410292531654936247 200 152 18131348622601410433 20028762 73 18201995572991320303 20905425 154 18196372507517712222 21267235 1 18411145718366104071 21279426 13 18338516318099138092 21421861 104 17825384085497004395 21452121 103 18271234028279630088 221490 88 18336272348259051867 23227448 37 18341893047521489175 2334 1 18266741466396157540 23402539 116 18343293760683731006 23463225 33 18409166618878976948 23558518 356 17540248070358165466 23559900 14 18341894091620047598 2748010 2 18338518659236057196 2871803 45 18408601439837503140 3004659 81 18260833679399840142 335352 9 18338235968414356502 34934 24 18411412912523496223 350125 39 18410011018757041700 3680242 22 18262798458627063906 4214541 1 18410573968467707457 474 4 18041000699431806141 495365 180 17346027991655276704 5104073 3 18410575106185389129 6138700 20 18337956680293956566 7364860 26 18413389834435486231 9709674 26 18410580612613627671 9981440 41 17257364670581667432 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 8.68 2.71 0.61 3.22 0.08 0 -0.04 0 -0.95 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1005.466 > <PUBCHEM_SHAPE_VOLUME> 215.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021318: 3-hydroxybenzo(a)pyrene
