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Showing structure for FDB093710 (Formononetin 7-sulfate)
156960887 -OEChem-12282204203D 36 38 0 0 0 0 0 0 0999 V2000 -5.8279 0.5910 0.2671 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.4548 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 -0.5328 -0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -1.9719 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 0.3903 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 -0.0114 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 0.6290 1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 1.8067 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -0.8535 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 0.2733 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 0.3468 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 -0.9458 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.3036 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -1.9506 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 0.4571 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 1.3503 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -0.6370 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -1.8380 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.2260 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -0.5902 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 1.2547 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -0.5616 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 0.3608 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6963 -0.5517 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.8943 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 1.3929 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 2.2892 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 -2.6913 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 1.9275 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -1.3125 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 1.9749 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 -1.2828 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -0.3837 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 -1.5821 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 -0.3875 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0013 0.5402 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 36 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960887 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 1.67 10 -0.01 11 0.08 12 0.47 13 0.03 14 -0.15 15 -0.15 16 -0.07 17 0.08 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 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 0.15 36 0.5 4 -0.57 5 -0.36 6 -0.68 7 -0.65 8 -0.65 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 6 7 8 anion 6 13 19 20 21 22 23 rings 6 2 9 10 11 12 16 rings 6 9 11 14 15 17 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> -1 > <PUBCHEM_CONFORMER_ID> 095B087700000001 > <PUBCHEM_MMFF94_ENERGY> 79.4793 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.837 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041281044869372545 106641 1 13912328996720014226 10674148 151 18335137597320956712 10906281 52 18262535770011177486 11045977 3 18272366520565548488 11089746 13 17489585675358476969 11315181 36 17846500360953612377 11524674 6 17418372514999287678 11578080 2 14116423562446979433 11646440 116 18412553123868381825 12236239 1 17632574967806457783 12403259 415 18335125506413622260 12616971 3 17385725841432276222 12838862 33 18262219080703329285 13140716 1 18043534017546564133 13668630 136 14562528458149792664 13914758 101 16271938077419157384 14617045 38 18334294258522152098 14790565 3 18261959647240377325 14856354 85 15936417745191658075 15048467 5 17775286062353800459 15183329 4 17917994953461692234 15537594 2 17603579742407285866 15716309 27 12612750220279599585 17093844 174 18412822516790520979 19141452 34 18343018938511232646 19489759 90 13758078502180588495 19784866 170 18259981570129799651 200 152 17346880066111962562 20281389 69 18409164424293431961 21033648 29 18129930308631372704 21130935 74 18343298193665415610 21150785 3 13110960928957142920 21267235 1 18261395602397433863 21279426 13 18266457594542814229 21304253 13 18412262852203088756 21781051 124 17531549640429081146 220451 1 17312816091887138738 22122407 14 16773804756669462952 22182313 1 17969496014125257679 22224240 67 18259982695273970947 23035841 295 18187361034907486146 23198884 109 17060340713058070843 23402539 116 18131063865837162839 23536379 177 17203611479865830783 23559900 14 18340481287840180336 23569914 2 16625410127816314689 23569943 247 18194683666164019962 2838139 119 16774080670101628297 293599 30 18410291406853656487 3004659 81 18113898286906363204 3009799 131 11887955440920760259 335352 9 18335701667121528175 34934 24 18409161112900215287 350125 39 18335698300226019644 3545911 37 18408602560882145502 3633792 109 15841284648533101758 38695281 34 18060139838460909487 4073 2 18337110185099917362 4093350 32 17489309638079830310 4325135 7 11891333157915972977 4340502 62 15429752882870056432 4463277 17 18408322189812321780 5104073 3 18115868683839981856 5385378 56 18261393295625774803 57583515 80 16056882433246862503 59755656 215 18410294679708608318 59755656 520 18411412925551342855 7226269 152 18342739611482471513 > <PUBCHEM_SHAPE_MULTIPOLES> 456.67 18.06 1.64 0.92 3.39 0.3 -0.13 -2.94 -1.22 -0.8 -0.12 -0.14 -0.15 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 991.313 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093710 (Formononetin 7-sulfate)
