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Showing structure for CDB005920 (1,2-Dimethylbenzo[j]fluoranthene)
71404190 -OEChem-12282222053D 38 42 0 0 0 0 0 0 0999 V2000 -0.6205 -0.5184 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 0.4104 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 0.2210 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.6973 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 1.6070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -1.8602 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 0.1067 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -0.1662 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -2.2244 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -1.2580 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 2.6082 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 0.8748 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 2.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 1.2010 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 2.2316 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -3.0414 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 2.5176 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -1.4998 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -3.6626 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 0.5526 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -1.7974 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -0.7728 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -1.5559 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 3.6573 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 3.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 1.0401 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 3.0176 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -3.0646 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -4.0341 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -3.0590 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 3.3523 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -2.3820 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -4.1784 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -4.1800 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -3.7510 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 1.3388 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 -2.8322 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -1.0026 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71404190 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.15 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.14 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 6 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 5 1 2 3 4 5 rings 6 1 2 6 7 9 10 rings 6 2 4 7 13 14 17 rings 6 3 5 8 11 12 15 rings 6 8 12 18 20 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> 04418A9E00000001 > <PUBCHEM_MMFF94_ENERGY> 119.5741 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.694 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18270094896068815170 10411042 1 18050287265035658819 10493431 412 18197786496762015545 10616163 171 18339645641411595358 10693767 8 17697293146163077255 10967382 1 18122343480171858501 1100329 8 18411982425324394961 11578080 2 17201905140983076009 12403259 226 18269552917333020833 12422481 6 18196400124558612651 12553582 1 17762618790753993799 13140716 1 18339651139133063339 138480 1 16825588091068373931 14178342 30 18266160890171364472 14223421 5 18268145551197748560 14790565 3 18123478167646034304 15042514 8 18337396032374167923 15196674 1 18410575076569016484 15442244 35 18410292514733503872 16728300 4 16595606602424566858 16752209 62 18410562985903905379 16945 1 18266458891681303589 17492 89 18337672039625850330 17804303 29 18412267228874321076 1813 80 17240483606973085972 19591789 44 18122063096137953035 19930381 70 17689717454738481423 20028762 73 18201433667342296503 20510252 161 18343303656436035169 20775438 99 16761644304850016327 20905425 154 18197505240538005860 21267235 1 18410020956673048186 21478907 32 18267020755540924375 21501502 16 18337675337891266548 221490 88 18265057006155974578 23184049 29 18339365282862442694 23227448 37 18412825763675312855 2334 1 18194683893891075367 23366157 5 18042121119604457380 23402539 116 18270390595112150012 23558518 356 18261394515258686920 23559900 14 18342736270393196458 238 59 17321505360329929925 2748010 2 18338515377981308813 3091708 16 9128224153694996873 3178227 256 18337686204997588353 335352 9 18338516326699674140 34934 24 18408880703517947106 350125 39 18410298016850562121 352729 6 18412549790683291029 4214541 1 18410575063446971616 46194498 28 16815143272092674951 484989 97 18336259137709672399 5104073 3 18412261744649321944 5309563 4 17688598581245719698 54173680 148 18338517542444333409 6138700 20 17907018379106862238 8809292 202 18408887360131738896 9709674 26 18342460335338995390 > <PUBCHEM_SHAPE_MULTIPOLES> 452.75 7.61 3.94 0.62 4.75 1.3 0 0.41 0 -2.61 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1057.496 > <PUBCHEM_SHAPE_VOLUME> 213.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005920 (1,2-Dimethylbenzo[j]fluoranthene)
