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Showing structure for CHEM008318: Benzo(a)pyrene-7,8-dione
105020 -OEChem-10091909283D 32 36 0 0 0 0 0 0 0999 V2000 -3.9368 -1.9588 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 0.1171 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.1493 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.0265 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 0.9717 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -1.4656 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 0.7466 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -1.0951 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.5744 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 -1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 2.2513 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -2.5632 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 2.4251 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -2.3813 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 1.4890 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -0.9028 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.8523 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -0.8357 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 0.3817 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 1.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 0.3273 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -2.6794 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 3.1593 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 -3.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 3.4378 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -3.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 2.4837 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -1.7539 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 2.8735 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 0.5197 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 2.5230 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 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 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 105020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 0.48 2 -0.57 20 -0.15 21 -0.14 22 0.56 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 7 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 6 3 4 5 8 12 14 rings 6 3 4 6 9 13 15 rings 6 3 5 6 7 10 11 rings 6 4 8 9 16 17 20 rings 6 7 10 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00019A3C00000001 > <PUBCHEM_MMFF94_ENERGY> 74.3354 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.68 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18411702131621998023 10906281 52 18263662756840313784 10967382 1 18410573955466481696 11471102 20 18410853261147104366 11578080 2 16952236621792372831 12011746 2 18410296904348277758 12107183 9 17692254036811620217 12236239 1 17775003479660603689 12403259 226 18339356487012546153 12592029 89 18409451379558449506 12838862 33 18339060667177330712 13140716 1 17978231891278811394 138480 1 18050286968898751498 13862211 1 18410289173444386258 14341114 176 18410863152831352921 14790565 3 18337117885960675636 15196674 1 18410855477329136486 15442244 35 18267585702215859817 15536298 74 18341895177466051726 1601671 61 18410856547129505512 16945 1 18122344855030865636 17492 89 18411700989182419879 1813 80 17167867439163027844 19591789 44 18339079396954338374 200 152 18131628993834952941 20028762 73 18129658737322758855 20645477 70 18342739576674132382 20905425 154 18196655094959400916 21267235 1 18411427180463122646 21279426 13 18266741273006637124 21421861 104 17825102602215215242 221490 88 18336553793081255675 23227448 37 18341893034436127231 2334 1 18410855456075950018 23402539 116 18343013423857367158 23558518 356 17684927295204182978 23559900 14 18412257371882360776 2748010 2 18410858772159902806 3004659 81 18260833666578235198 335352 9 18410573959397511031 34934 24 18338793420804435231 350125 39 18410295847491365269 3545911 37 18410293610066299837 3680242 22 18262516962307405082 4214541 1 18410855438954369441 474 4 18040441018069783892 5104073 3 18410573985167289346 59755656 215 18409167684109962007 6138700 20 18338239259256512966 7364860 26 18412825767785267207 9709674 26 18410017645216599539 9981440 41 17400075769513771560 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.38 2.75 0.61 4.05 0.22 0 -0.6 0 -0.71 0 -0.04 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1036.834 > <PUBCHEM_SHAPE_VOLUME> 222.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008318: Benzo(a)pyrene-7,8-dione
