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Showing structure for CHEM007932: Benzo(a)fluoren-11-one
10184 -OEChem-10091909173D 28 31 0 0 0 0 0 0 0999 V2000 0.5033 2.5621 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 0.2610 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -0.9391 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.6420 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 0.2972 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 0.7482 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -2.1552 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -2.1569 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -1.4729 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.3533 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -0.9880 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -0.8861 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 0.5130 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 1.4219 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 0.1912 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -3.0946 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 -2.5533 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 2.4308 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -1.9385 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1419 -1.5200 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 0.9409 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 2.3403 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 0.1472 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 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 18 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 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 M END > <PUBCHEM_COMPOUND_CID> 10184 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 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 0.15 2 0.09 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 6 0.09 7 0.4 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 5 2 3 4 6 7 rings 6 2 3 5 8 9 10 rings 6 4 6 11 12 15 16 rings 6 5 8 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000027C800000001 > <PUBCHEM_MMFF94_ENERGY> 66.2537 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.56 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412816984719980959 10411042 1 16177071506317800070 10608611 8 18340203093701330688 10616163 171 18339927133457717246 10967382 1 18410573955118367558 11132069 177 18411132532916439928 11471102 20 18410289211724285798 11578080 2 16843031198613499235 12011746 2 18408601453075813709 12403259 226 18339636858477807497 12403814 3 17603581924229443213 13132413 78 18411982463847153804 13140716 1 18338516322425721378 13221675 6 18408884061644529651 13380535 76 18411702080008530927 13862211 1 18410568470461377059 14178342 30 17979617246418958602 14790565 3 18339089176801372761 15196674 1 18410855460144012039 15230672 131 13146694568332527091 15375358 24 18343864420277456814 15442244 35 18410855451807239602 15536298 74 18342457041156763506 16945 1 18194683906390939846 17804303 29 18411422838319582805 1813 80 17168142317702630078 18186145 218 18335700503327789540 19591789 44 18337390444015268579 200 152 18060412526366249717 20510252 161 18272090465700480425 20645477 70 18342176631200561006 21029758 11 18343015605890852257 21267235 1 18410583880867260682 21501502 16 18265897054044953062 221490 88 18263932213891875427 2334 1 18410856568250842658 23402539 116 18272362066415248815 23463225 33 18408885118364590598 23558518 356 17827637276916970819 23559900 14 18343019965894424902 2748010 2 18411139116969403454 3004659 81 18261963934620344558 335352 9 18338798884081957438 34934 24 18411131468186660554 350125 39 18410579522113661353 4214541 1 18410856555371241505 474 4 17169276038608203948 495365 180 17418078949968576426 5104073 3 18410293622576584851 69090 78 18341891904849003111 7364860 26 18197779014749605112 77779 3 18410294713514081838 7832392 63 18340201994231881374 8809292 202 18261958543375785979 9709674 26 18413113882919217366 9981440 41 17254555418399170744 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 8.06 2.25 0.61 0.51 0.01 0 -0.71 0 -0.24 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 844.587 > <PUBCHEM_SHAPE_VOLUME> 187.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007932: Benzo(a)fluoren-11-one
