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Showing structure for BMDB0063699 (17alpha-Estradiol 3-sulfate)
11530890 -OEChem-12282220343D 48 51 0 1 0 0 0 0 0999 V2000 -5.4976 0.0654 0.7049 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 0.8082 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 -0.0373 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 -0.2710 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -0.9850 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4591 1.4502 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.6678 0.5733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2186 -0.6001 -0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7015 -0.7497 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0137 0.4744 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2651 0.4787 0.3883 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1059 1.8832 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -1.7096 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.8087 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -1.0340 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.0334 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.7225 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.3410 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -2.1937 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -0.9296 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 1.4613 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -1.0404 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 1.3361 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 0.0862 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -0.5286 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.7833 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.4581 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 1.0778 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 1.9482 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 2.8121 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.5518 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 -2.1008 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 1.9702 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.6528 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -1.2344 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -1.4431 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -2.9146 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -2.0010 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 1.6254 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.7493 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -0.1313 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -2.5201 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.9866 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 0.1521 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 2.4555 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -2.0186 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 2.2224 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 0.2025 -0.5135 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 11 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 4 48 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 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 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 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11530890 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.67 10 0.14 11 0.28 18 -0.14 19 0.14 2 -0.68 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.27 4 -0.68 44 0.4 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.65 6 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 11 13 15 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 12 14 rings 6 9 10 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 00AFF28A00000001 > <PUBCHEM_MMFF94_ENERGY> 76.7069 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.9 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187919625717528880 10354089 29 18413389843320832968 10447042 23 9655579604347618992 10688039 33 18040996211207456125 11045977 3 17967535696646471939 11089746 13 16988554702349866233 11578080 2 16156501335119565455 11796584 16 15719396135864046131 12035758 1 18270100367588325738 12236239 1 17489866046422909095 12403259 415 18341600512930170420 12422481 6 18410013213216077383 12592029 89 18408319960803552970 12596602 18 16732982024724148312 12633257 1 18341890822395639405 12788726 201 17774735207213557784 13140716 1 18265614458182232223 13533116 47 17846499193002498358 13583140 156 16878764076706628671 13668630 136 12973607725024289617 14251752 14 12895077292668583639 14251764 18 18341609347424184070 14341114 176 18334295357648365670 14617045 38 18408888438770098878 14849402 71 18201156675520476968 14955137 171 18334863826466275788 15183329 4 9007063448692828507 15196674 1 18337382752118796628 15209294 21 17988925561583132353 15238133 3 17203616981772009825 15295992 7 17774431806370167850 15475509 35 16805867525701617632 15475509 8 17987257589670054412 1601671 61 18410289220905155164 17844677 252 16660081101046758613 1813 80 16950565462907591380 18769570 83 15554450682371926315 20261772 1 18410006662942603550 20739085 24 18334022704445447173 21033648 29 18267564888593886056 21267235 1 18336264545010317662 21623969 137 18408609153963016915 21637258 2 15285629997933282928 22182313 1 18264203613228653743 22224240 67 18413386558087894731 23402539 116 14620788310339748924 23522609 53 18265359289870374892 23536379 177 15267346223085087525 23559900 14 18200584904584365540 25147074 1 18265898149620446687 2838139 119 15123512489149448841 29717793 49 12107781887162082843 335352 9 18412259545578671270 34797466 226 15574724577577181006 350125 39 18410575076131719012 4325135 7 11386365941922586914 465052 167 17967813847139030202 5104073 3 18340476889387429410 542803 24 17418371402338434884 59755656 215 17988935439738914302 633830 44 17060043891809920228 7495541 125 17022624195222726012 9996256 80 18343580759336647879 > <PUBCHEM_SHAPE_MULTIPOLES> 468.41 14.03 1.95 1.2 11.58 0.26 0.48 -0.73 4.66 -0.86 -0.17 0.23 -0.17 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1001.254 > <PUBCHEM_SHAPE_VOLUME> 262.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063699 (17alpha-Estradiol 3-sulfate)
