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Showing structure for CHEM022562: 17-Beta-Estradiol-3,17-beta-sulfate
66430 -OEChem-03252318103D 52 55 0 1 0 0 0 0 0999 V2000 6.6235 0.5900 0.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 0.5099 0.8847 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.8464 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 1.7058 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -0.7172 0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 0.9099 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 0.0757 -0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1830 0.2292 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 -0.3895 1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 1.9433 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 0.3122 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9642 -1.0170 -0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4568 -1.0155 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1915 0.1146 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0947 -0.0331 -0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0306 1.4321 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -2.0736 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.4824 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -1.4785 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -2.3496 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 0.6780 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 0.1145 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -2.3287 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -1.0590 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 1.2475 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -1.0536 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.2363 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 0.0875 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -1.1545 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -0.8282 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -0.1236 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -0.0101 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 1.2755 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 2.4044 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -3.0357 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.2430 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 1.8613 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 2.2258 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -1.5295 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -2.0603 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -3.1855 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.5337 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 1.6290 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 0.7957 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -0.0743 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.4447 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -3.1912 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 2.1618 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -1.9533 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 2.1301 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 2.6185 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5391 0.5706 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 4 51 1 0 0 0 0 7 28 1 0 0 0 0 8 52 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66430 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 6 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.67 10 -0.65 14 0.14 15 0.28 2 1.67 22 -0.14 23 0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.08 3 -0.46 4 -0.68 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 52 0.5 6 -0.65 7 -0.27 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 8 9 10 anion 5 11 12 15 17 19 rings 6 11 12 13 14 16 18 rings 6 13 14 20 22 23 24 rings 6 22 24 25 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0001037E00000001 > <PUBCHEM_MMFF94_ENERGY> 79.1291 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.114 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113336418361326328 10165383 225 18341895198999111847 106641 1 18113623408724826691 10670039 82 14405192725451045403 10906281 52 18334585667742459318 11578080 2 17772177863246417906 11646440 116 18411983563506779920 12236239 1 17846777395350961351 12403259 415 18262796255535505903 12788726 201 17703227317438899544 12838862 33 18263342790055603317 13073987 5 18114739322247377437 13533116 47 17917710150212783862 13540713 5 17827085305301080151 13668630 136 11025798699927026297 13782708 43 12540686008103412832 13914758 101 14979964648672662866 14251752 14 13758358855727723222 14251764 18 18409728478243183503 14341114 176 18334859385680880383 14394314 77 18200882777631123633 14617045 38 18408604760285274310 14790565 3 18189334740290197324 14849402 71 18272368715210019065 15131766 46 14978237428434544248 15196674 1 18335412435903671486 15461852 350 17203320123161344365 18608769 82 18334295405109680163 2026 5 11819809879955580632 21033648 29 17988347287223407202 21130935 74 18342173367031132226 21267235 1 18261111816902417422 21521721 280 18341328981403818624 21637258 2 14201398296217829087 22122407 14 17059781129799951857 22224240 67 18409446994829642323 23559900 14 18269824471304841592 23576562 1 12534760803933360312 2838139 119 15769779057136198729 3178227 256 18187369839121262944 335352 9 18336543901655301614 350125 39 18409166623200506660 3545911 37 18409163316365605206 4073 2 17968096460683592522 4093350 32 17418097577236925902 4098825 35 15195298477592006349 4340502 62 16515402958917523722 5104073 3 18336258050144118899 5283156 175 12035445039072888457 5385378 56 18341050722809492882 5758199 1 18413388743513877498 58260988 393 16370998573518988636 59682541 35 18187367662158088353 59755656 520 18131626803296371391 6081469 158 12967135994897816472 6328613 192 18343302608680415992 7226269 152 17917993858814893473 > <PUBCHEM_SHAPE_MULTIPOLES> 536.97 19.38 2 1.21 2.71 0.69 0.32 -7.06 7.24 -0.45 -0.06 0.65 -0.33 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1131.248 > <PUBCHEM_SHAPE_VOLUME> 304.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022562: 17-Beta-Estradiol-3,17-beta-sulfate
