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Showing structure for CHEM024710: 5,7-Dimethoxyisoflavone
6710704 -OEChem-09042103043D 35 37 0 0 0 0 0 0 0999 V2000 0.5614 2.0621 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -2.6313 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.6025 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -1.7441 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 -0.3019 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 1.0194 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 0.5564 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -0.6017 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -1.3245 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.3913 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.3260 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 0.3068 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.0155 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 1.7679 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 0.4764 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 0.1501 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 0.3206 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -0.0055 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 0.0794 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -3.4081 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 1.9738 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 2.3712 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.8054 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 2.6795 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 0.6629 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 0.0800 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 0.3866 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 -0.1933 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -0.0421 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -2.8959 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -3.6224 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -4.3543 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 2.0255 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 2.3628 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 2.5855 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6710704 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 0.03 11 -0.15 12 0.08 13 -0.15 14 -0.07 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 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 -0.36 4 -0.57 5 0.09 6 0.08 7 -0.01 8 0.47 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 5 6 7 8 14 rings 6 10 15 16 17 18 19 rings 6 5 6 9 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 006665B000000002 > <PUBCHEM_MMFF94_ENERGY> 86.137 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.563 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041274487193075784 10090160 65 18407757049483432876 10411042 1 17834958564502647198 10493431 412 18341053020679676240 10967382 1 18411700972112391550 1100329 8 18268711799965939960 11471102 20 18411698777099253748 12107183 9 17407974193375378753 12236239 1 17632860811382171209 12596602 18 17561086921240098043 13140716 1 18268148853927470064 13583140 156 16588567812245059589 13631057 29 18057032730739378055 13862211 1 18412822461061577374 14386348 63 18040722450597858113 14787075 74 18202563999016818488 14790565 3 18266464389492884004 15196674 1 18340488854849810781 15375358 24 18186241718900684859 15375462 189 18131630045954189161 16945 1 18411699863784014844 18681886 176 16558740269729314357 19489759 90 16370722634723570653 200 152 18201997725243934993 204376 136 18409731798205313470 20645477 70 18340482253769965839 21033648 29 18261938722297367853 21054139 6 18270389628771298183 21267235 1 18341057315847588238 21623969 137 18335430088176852243 221490 88 18192997006519902326 22224240 67 18340485672394933464 23402539 116 17632858629069669709 23536379 177 15554456188720433212 23557571 272 17095803227044661981 23559900 14 17314236561677987091 2871803 45 18338518543208649772 335352 9 18412265065218177972 33824 294 18408886209239070938 34797466 226 15123509271781489920 34934 24 18413384349841656503 350125 39 18050291663149890763 4072396 5 18335405860408591376 42630746 31 18342177756666192926 4340502 62 17240482507023348498 4409770 3 15245623533250340833 474 4 18411981403116754120 474229 33 18409730685903657944 5104073 3 18264490589752827265 542803 24 17132117948288863969 59755656 215 18410579449236491182 602551 16 16515696584224664331 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 10.98 2.41 0.94 3.94 1.95 0.04 -3.74 0.22 -2.98 0.31 1.13 0.05 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.866 > <PUBCHEM_SHAPE_VOLUME> 219.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024710: 5,7-Dimethoxyisoflavone
