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Showing structure for CHEM028090: 7-Methoxy-2-methylisoflavone
354368 -OEChem-09042105493D 34 36 0 0 0 0 0 0 0999 V2000 0.7089 1.7900 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -2.0718 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 0.4473 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.2367 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.5730 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 0.7656 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -0.9077 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 1.4921 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -0.0302 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -1.5781 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.1116 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 0.1123 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 2.7430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -0.1558 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -0.1593 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -0.4116 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 -0.4150 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 -0.5411 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -0.6243 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -2.6290 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 2.1576 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 3.3427 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 3.3426 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 2.5641 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -2.0555 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -0.0578 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -0.0639 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.5098 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -0.5160 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -0.7402 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -1.2299 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -1.2290 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 -0.1762 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 354368 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.16 10 -0.15 11 -0.15 12 0.08 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.28 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.01 5 0.09 6 0.08 7 0.47 8 -0.06 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 5 6 7 8 rings 6 5 6 10 11 12 14 rings 6 9 15 16 17 18 19 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> 3 > <PUBCHEM_CONFORMER_ID> 0005684000000001 > <PUBCHEM_MMFF94_ENERGY> 70.354 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.476 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18188201113906169728 10366900 7 18410292514844274242 11471102 20 18409728486548079996 11796584 16 16588019100055705131 12011746 2 18408885139686472406 12236239 1 17775567563712147023 12553582 1 18341321253876470376 13140716 1 18194966468331889392 13288520 33 18272089392005914525 13544653 18 18335423452320491357 13583140 156 16950279628512681515 13760787 5 18410295847385714525 13862211 1 18411133641218676622 14386348 63 18040720281328299795 15196674 1 18338798897288618756 15848702 151 17775293724654708039 16945 1 18410574019648560416 17357779 13 18334001792592282133 1813 80 18271260355933425333 19489759 90 16153425043376509703 200 152 18413384328540698325 20510252 161 18271808960875347968 20645477 70 18336259055219479503 21029758 11 18341889701388517880 21033648 29 18114727313587688605 21236236 1 18339924809875141745 21267235 1 18410581665270583062 21641784 216 18114761351525646852 21682296 61 18197222447513588302 23175994 123 18187087273877064829 23402539 116 18343861112941492981 23493267 7 17458053855475583081 23536379 177 15913333481270456982 23559900 14 17313101960172086458 23569914 152 17116331989192216095 26918003 58 18040719177416125211 2748010 2 18267018345663111044 283562 15 18338516335500839073 2871803 45 18334293141513793194 3286 77 16988553654003286817 335352 9 18410855481692689030 34797466 226 16081382850954493222 350125 39 18411703162488294432 474229 33 18410293614213866370 5104073 3 18267298730229552800 602551 16 15267051597155893815 77492 1 17703794756181510721 9709674 26 18339648837052068246 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 11.46 1.82 0.91 5.31 0.86 0 -2.84 -0.02 0.17 0 -1.2 -0.1 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 870.257 > <PUBCHEM_SHAPE_VOLUME> 212 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028090: 7-Methoxy-2-methylisoflavone
