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Showing structure for FDB093714 (Genistein 7-sulfate)
10291508 -OEChem-12282204213D 34 36 0 0 0 0 0 0 0999 V2000 -5.5280 0.4595 -0.5268 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 1.8143 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 0.1239 0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -2.9164 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -1.9043 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 0.0719 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 0.7990 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -0.7644 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 1.6637 -1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -0.5651 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 0.7294 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4134 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.7881 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 0.3248 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -1.6331 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.9636 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -0.1011 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 1.5912 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -1.3965 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 0.0954 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 0.4690 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.0108 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 0.3841 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 0.1551 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 1.9721 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 2.5288 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -2.2238 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.0204 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.6468 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -0.1683 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 0.4978 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 -2.9650 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 0.1949 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3067 0.1632 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10291508 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 5 6 4 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.67 10 0.09 11 0.08 12 -0.01 13 0.47 14 0.03 15 0.08 16 -0.15 17 0.08 18 -0.07 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.27 30 0.15 31 0.15 32 0.45 33 0.45 34 0.5 4 -0.53 5 -0.57 6 -0.53 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 10 11 15 16 17 19 rings 6 14 20 21 22 23 24 rings 6 2 10 11 12 13 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 10 > <PUBCHEM_CONFORMER_ID> 009D093400000001 > <PUBCHEM_MMFF94_ENERGY> 69.5866 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.909 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18339377296049480507 11315181 36 17703795846417577536 11578080 2 17752456976248581084 11646440 116 18060148660497048913 12011746 2 18343865515224936048 12236239 1 17894633682316114490 12596602 18 15068344514769546405 12788726 201 18341611456248294009 12838862 33 18339908368708430888 13140716 1 18197783403989501512 13533116 47 18271521988720559666 13540713 4 18053938734750518161 13583140 156 17240493528009936065 13862211 1 18342737420637297458 14251752 14 18040150708567014748 14849402 71 12396884210389845486 15048467 5 16370724833329951852 15099037 51 18411701006313841833 15183329 4 18040429997194355949 15196674 1 18268712882017643040 17834072 8 18412545422422054088 19489759 90 17775007881611776809 200 152 16128659651988493251 20281389 69 17530963587767199797 20511986 3 18115303505610838860 20645477 70 16056611907001665556 21267235 1 18270403905717226387 21859007 373 18189032266580826396 22122407 14 16588605157149950420 2215653 11 17918000468901125286 22224240 67 16415474957619477014 23402539 116 18272647969561237815 23536379 177 16587740932224936632 23559900 14 18130220583653707656 23569914 152 16548904811648747253 23569914 2 15578898499409082565 23569943 247 17272592533059324974 23576562 1 18116153461952492093 25147074 1 18197783197794141531 266924 87 18197216945306638385 283562 15 18130232536368383385 2838139 119 17676482848439967277 29717793 49 18259990362528936174 300161 21 18113617919825278552 3004659 81 18261112993770812180 3009799 131 18059855064695613672 335352 9 18411982485348247093 34934 24 18411415111552487931 3545911 37 18412827988694984955 3759504 43 17894635885144318451 4015057 19 17203038707443666505 4072396 5 18410284792577686210 5104073 3 18268718388107682056 5385378 56 18338525119099466563 542803 24 16732701657717007880 59755656 215 18340492179940670126 59755656 520 17676483978053691755 8272917 22 17095520669894428682 > <PUBCHEM_SHAPE_MULTIPOLES> 450.8 15.89 1.7 1.07 1.08 0.79 0.18 -3.33 3.56 -1.38 0.03 0.39 -0.15 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 986.598 > <PUBCHEM_SHAPE_VOLUME> 245.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093714 (Genistein 7-sulfate)
