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Showing structure for CHEM007913: Benz(a)anthracene-7,12-dione
17253 -OEChem-10091909173D 30 33 0 0 0 0 0 0 0999 V2000 -0.2441 2.2909 -0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -2.7585 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 0.0738 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -1.2581 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 0.3632 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.8148 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.5119 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.1438 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -0.7327 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -1.5948 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -2.3108 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.0468 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 1.6563 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 1.8440 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.8177 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -0.5206 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 1.8527 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 0.7637 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 1.5389 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 0.2099 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -3.3476 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -2.8895 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 2.5564 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 2.8889 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -1.8468 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -1.3641 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 2.8608 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 0.9102 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 2.3386 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 -0.0265 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17253 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.4 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 -0.15 2 -0.57 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 3 0.09 30 0.15 4 0.09 6 0.09 7 0.09 8 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 6 3 4 5 9 11 12 rings 6 3 4 6 7 8 10 rings 6 5 9 13 16 17 18 rings 6 6 7 14 15 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000436500000001 > <PUBCHEM_MMFF94_ENERGY> 69.8976 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.511 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16969985862513218375 10493431 412 18411983585049811345 10608611 8 18410009892773834293 10616163 171 18339081604562565614 10967382 1 18410573963887604782 11132069 177 18409725196793204264 11370993 70 18411978057231540699 11578080 2 13684648674539651401 12011746 2 18410575063225244013 12236239 1 17918272022593117749 12251169 10 18410292510327779764 12390115 104 18198358431887331136 12403814 3 17749103400799529269 13132413 78 18340207483142109101 13140716 1 18409724101792698418 13583140 156 16661187209506761340 138480 1 17690561883816316359 14787075 74 18201153351600131633 14790565 3 18410583893789488660 15196674 1 18410575076073163827 15442244 35 18267020553360768594 15536298 74 18342177726263824686 16945 1 18337663105940465102 1813 80 17022905644492884732 19591789 44 18410293566837136510 19784866 170 18335143093892729320 200 152 18202274806527000909 20510252 161 18272091556801580105 20739085 24 18048062699814936241 21267235 1 18410302410090532803 21421861 104 17896873271216303930 23227448 37 18341611550753190479 2334 1 18265894846753600622 23402539 116 18342730836431249415 23463225 33 18335702719388495741 23559900 14 18271525274217501798 2748010 2 18264775372254937591 335352 9 18339079281507374846 34934 24 18408880745950895603 350125 39 18337110073562252940 3545911 37 18411703183677742056 4214541 1 18411418414382046080 474 4 17894917373005540924 5104073 3 18409449158986504938 59755656 215 18341900650161917478 633830 44 17986956241652532357 69090 78 18411979161228130639 7097593 13 17753310003523342914 7364860 26 18269838623301203246 9709674 26 18412549803268012895 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.61 2.63 0.63 0.16 0.61 0 -2.85 0.95 -0.09 -0.12 0.01 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 920.629 > <PUBCHEM_SHAPE_VOLUME> 205.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007913: Benz(a)anthracene-7,12-dione
