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Showing structure for CHEM023036: 4',7-Dihydroxy-2',5-dimethoxyisoflavone
131750846 -OEChem-09042101583D 37 39 0 0 0 0 0 0 0999 V2000 1.3056 -2.1688 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 2.1040 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 1.3442 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 1.3596 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 -0.9262 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0992 -0.2067 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.0154 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -0.7609 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -0.5999 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 0.2903 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -1.2331 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 0.9012 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -1.8816 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 0.4415 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -1.5415 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -1.5092 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 0.5905 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -0.6282 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 0.5736 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -1.3768 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.3354 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 3.2073 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 2.3717 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -2.7137 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -2.4902 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -2.3248 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 1.3026 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 1.3604 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 -2.0872 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 4.0243 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 3.5459 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 2.9468 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -0.1839 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 2.9962 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 3.0245 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 1.9630 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5651 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 10 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750846 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 8 7 6 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.47 11 0.08 12 0.08 13 -0.07 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 33 0.45 37 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.09 8 -0.01 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 10 11 13 rings 6 7 11 12 15 17 18 rings 6 9 14 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 15 > <PUBCHEM_CONFORMER_ID> 07DA5BBE00000005 > <PUBCHEM_MMFF94_ENERGY> 91.6796 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336537318514941592 10165383 225 17910681186945578288 10366900 7 17967533480100657299 11045977 3 18335143124174142267 11471102 20 18273497879407453138 11595378 159 16805593751121167805 12035758 1 18341598335866561304 12236239 1 16415479350685478275 12403259 226 18408879646444549196 12403259 415 18410848859032836500 12596602 18 15285653121815710255 13134695 92 17489860540908182912 13140716 1 18057598961915587186 13402501 40 18409166597583495085 13583140 156 17533183514818043536 14341114 176 18410017658042992232 14386348 63 18408889529370084059 15196674 1 18271807989927882658 15961568 22 17532373256438057596 17349148 13 17703503324980361442 1813 80 16987179149026481734 18186145 218 18130497600406385046 18785283 64 18265895937802362032 19141452 34 18340491157733230571 200 152 17632576024263060507 20645477 70 18060138695983452958 21033648 29 18340189839353367960 21033650 10 17170696384340152094 21267235 1 18201166468768013094 21279426 13 18194967327304619894 21792961 116 18336832979642374406 22122407 14 17346054337311576019 221357 26 18411979135300201405 22182313 1 18339627997934142464 2297311 6 17967822634658033111 23402539 116 17894910741819031815 23493267 7 18114454561726044168 23557571 272 18040436560168063509 23558518 356 17907005532828044210 23559900 14 18040436606996153879 2838139 119 17060060290739427481 335352 9 18272936037951291822 350125 39 18410017653864329116 3524813 1 18408879629227678861 5104073 3 18265049137406760266 59755656 215 18409731720880389815 6049 1 18335416872204019861 7495541 125 18334861636328119922 9999458 23 18408886273974706334 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 10.69 2.5 1.12 1.98 1.55 0.22 -1.39 -0.92 -0.94 0.34 0.6 0.41 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 970.311 > <PUBCHEM_SHAPE_VOLUME> 233.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023036: 4',7-Dihydroxy-2',5-dimethoxyisoflavone
