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Showing structure for BMDB0109688 (Equol 4'-sulfate)
29979373 -OEChem-12282204193D 35 37 0 1 0 0 0 0 0999 V2000 -5.6766 -0.7664 0.1750 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 1.7342 0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 0.5974 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -0.4492 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 -1.7525 -0.6720 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.0142 -0.4036 -0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -1.0589 1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.7067 -0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4821 -0.7004 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.5749 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -0.6208 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.6779 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.5692 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -1.7584 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.1460 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.1828 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 0.6284 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -1.7004 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -0.5066 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.1193 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.1560 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 0.6243 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.1315 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -1.2642 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -1.2594 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 2.5797 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 1.1711 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -2.6954 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 1.5344 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -0.1802 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 1.5614 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.5895 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 1.4846 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -0.2197 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3848 0.4518 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 1 5 -1 M END > <PUBCHEM_COMPOUND_CID> 29979373 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 10 6 19 16 12 14 11 15 3 7 5 4 9 17 13 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.63 10 0.28 11 -0.14 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 28 0.15 29 0.15 3 -0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.53 5 -0.82 6 -0.82 7 -0.82 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 6 11 13 14 17 18 19 rings 6 12 15 16 20 21 22 rings 6 2 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 01C972ED00000002 > <PUBCHEM_MMFF94_ENERGY> 69.3783 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.774 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18262229019959376448 10366900 7 17603305938284383304 106641 1 17704065218825255474 11089746 13 13551193294670818230 11315181 36 15285649780653030900 11524674 6 17561081423751135519 11578080 2 16628254766682358546 12166972 35 18410858784802848256 12236239 1 17060337418301463064 12403259 118 16128385869957762329 12516196 113 18343300358149103984 12596602 18 16917067788811009763 12616971 3 16845565443913567828 13073987 5 18200593592928646304 13288520 33 18187083958272789685 13402501 40 18334861614500342914 13533116 47 18202565098591587472 13685833 64 18412545401321582130 13782708 43 18187362112744187930 13885169 127 18340204099509947261 1420 363 18260269650686966779 14294032 229 16010420259725487085 14341114 176 18202285800936383756 14350574 20 18408885131159919212 14386348 63 18260550000572117504 14528608 73 11819279965971629472 14849402 71 17417241178191414632 15048467 5 8430317939545899307 15183329 4 11169908394670995743 15716309 27 18413107264395225935 17492 89 17982171124426364774 17844677 252 18342462538763005377 17857418 61 18272087214747834167 18222031 100 17022903458154174740 18927931 339 17603590729677167355 19489759 90 16877662340190854013 200 152 18201997707399349697 20028762 73 18060698407321037118 20281389 69 12391514174208871819 20645477 70 18340487777509247862 21049683 271 18409733997825584140 21150785 3 13262401081294270771 21267235 1 18130510743765940190 21623969 137 18343866597947357766 22224240 67 17489863847816748814 23198884 109 11818990786541105359 23402539 116 17312820459736873533 23522609 53 18193588659708887357 23557571 272 17894909607325206229 23559900 14 17168432678529365253 25147074 1 15768912714708840737 26918003 58 17988925574409934033 2838139 119 10953455237245597079 29717793 49 17530967985765841932 34797466 226 17385734586470838228 3545911 37 18272087197789342110 4073 2 18261396697260595523 4325135 7 18342457049535961583 46194498 28 18040716987431658852 465052 167 18201722834446665342 5104073 3 18058444314479203008 542803 24 15985101912134388656 5718773 13 18115865201423871106 59755656 215 17822289076540551283 7226269 152 12967131601399811419 7495541 125 18410012156527632380 > <PUBCHEM_SHAPE_MULTIPOLES> 421.38 16.65 1.6 1.02 4.26 0.21 0.01 7.1 1.16 -0.5 -0.12 0.95 -0.1 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 907.85 > <PUBCHEM_SHAPE_VOLUME> 232.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109688 (Equol 4'-sulfate)
