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Showing structure for LMDB00832 (2-Methoxyestradiol-17beta 3-sulfate)
441486 -OEChem-10111910563D 52 55 0 1 0 0 0 0 0999 V2000 -5.1518 -0.6240 1.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 1.1536 1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 2.1975 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.3689 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6995 -0.9629 0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -1.8072 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.6368 1.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 0.5315 0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5009 -0.5887 -0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0061 -0.8488 -0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2247 0.4504 -0.6276 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5102 0.4956 0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2890 1.8296 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -1.7256 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 1.6691 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -1.0083 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -1.9963 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.2585 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.2305 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -2.2960 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -1.0669 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 1.3146 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.2501 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 1.1193 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -0.1631 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 2.8199 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -0.2717 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -1.1179 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.6696 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 0.9664 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 2.1296 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 2.6514 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -2.4049 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -2.3212 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.5958 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 2.5970 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -1.3804 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 -1.1932 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -2.9055 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -1.7303 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 1.0939 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.1363 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -0.6429 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -2.8391 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.9576 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.0074 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 2.3336 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 -2.2531 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 2.1139 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 3.2056 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 3.6573 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 -0.3533 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 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 12 1 0 0 0 0 2 46 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 5 52 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441486 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.67 11 0.14 12 0.28 19 -0.14 2 -0.68 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 3 -0.36 4 -0.27 46 0.4 47 0.15 48 0.15 5 -0.68 52 0.5 6 -0.65 7 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 5 8 9 12 14 16 rings 6 10 11 17 19 20 21 rings 6 19 21 22 23 24 25 rings 6 8 9 10 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0006BC8E00000001 > <PUBCHEM_MMFF94_ENERGY> 91.9476 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.979 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18337102462875079488 10319926 262 18189043206020128946 11646440 116 17917992780651430312 11796584 16 16298108709345507395 12236239 1 16917350342029979862 12403259 118 18040436568431411908 12403259 415 18343299245652224140 12422481 6 18341059561978281903 12507560 40 18411135809892045476 12596602 18 17313101969015436448 12633257 1 18201719612609341205 12892183 10 18114175302963293342 13073987 5 18260823766151058280 13140716 1 18196093472003447207 13540713 4 18194690263696945055 13583140 156 17459168777013182303 14341114 176 18413109463719070814 14790565 3 18050843614573665268 14849402 71 17774439520142559592 15042514 8 18266177425701105991 15081414 286 18131072619724680468 15196674 1 18341325609569407788 1601671 61 18411694375501866332 17349148 13 15647061464595289851 17844677 252 18114186328033793468 1813 80 17313103034467974404 18608769 82 18337956804578956762 21033648 144 17417231252194613464 21033648 29 18200295672184893600 21267235 1 18341336605113330182 21279426 13 18198059184451507398 22122407 14 16773530918819948403 22182313 1 18269281179390055655 22224240 67 18201439207670629779 23559900 14 18200869575027268334 29717793 49 12901540235197153410 350125 39 18412266159332609981 3545911 37 18273213110580924284 392239 28 18187089485473914875 465052 167 18187366541039917258 5104073 3 18338231549251711746 542803 24 16415478259520899654 57724786 102 16773225327470170512 59755656 215 18409165472460520847 59755656 520 17060618918926652295 7495541 125 17167865304859466116 9995097 60 18341613668520272341 9996256 80 18130786780523198695 > <PUBCHEM_SHAPE_MULTIPOLES> 503.7 14.27 2.36 1.3 2.23 0.44 -0.48 -0.04 -5.57 0.95 0.65 0.78 0.02 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1073.731 > <PUBCHEM_SHAPE_VOLUME> 283.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00832 (2-Methoxyestradiol-17beta 3-sulfate)
