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Showing structure for LMDB00826 (17alpha-Estradiol 3-sulphate)
66416 -OEChem-09032120503D 48 51 0 1 0 0 0 0 0999 V2000 -5.4876 0.1991 0.7954 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 1.2999 0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.0816 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 -0.1607 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -0.7466 1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 1.6243 1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 0.6416 0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1839 -0.6912 -0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6731 -0.8035 -0.0452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9771 0.3450 -0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2421 0.4136 0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1034 1.7837 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.7389 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.7294 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -1.0534 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 -2.1455 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.8827 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 0.2386 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -2.2477 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -1.0013 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 1.3435 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -1.0912 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.2381 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 0.0222 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -0.7374 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -0.7095 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 0.1993 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 0.5344 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 1.7239 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 2.7566 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -2.6610 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.0032 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 2.0137 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 2.5022 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -1.1364 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -1.5313 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -2.9844 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -2.2422 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 1.8444 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.9105 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.1117 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -2.4496 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -3.1034 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 1.0304 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 2.3091 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -2.0434 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 2.1122 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 0.2209 -0.3692 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> 66416 > <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> 0001037000000001 > <PUBCHEM_MMFF94_ENERGY> 75.8294 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.903 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113893901539187976 106641 1 18114464555993720049 10688039 33 17895193272788206501 11045977 3 17749394788740022595 11089746 13 17275378798818860825 11796584 16 15140967257746760651 12236239 1 17704069598884782310 12403259 415 18336820905871873676 12422481 6 18336268959724839247 12596602 18 18411421700532967307 12633257 1 18411135878616965765 12670543 26 10519990352757951787 12788726 201 17846513529603631784 13140716 1 18263364865907747751 13533116 47 17918274217005271726 13583140 156 16588847058239310367 13668630 136 12035449432850942985 14251752 14 13398637125536719508 14251764 18 18412543244878793039 14341114 176 18407759222858138934 14341114 328 17775005678541376065 14617045 38 18335423461395911086 14849402 71 18201156675499364937 14955137 171 18260836998549931316 15081414 286 18411981347825725868 15183329 4 9295294915808431451 15196674 1 18336537236377650364 15209294 21 18131071520017562061 15238133 3 17489877028633562977 15295992 7 17916860343577327794 15475509 35 16733249167938097920 17844677 252 16298105389177506237 1813 80 16732983098750614908 18769570 83 15985108491924170491 19141452 34 18411978100255515174 20739085 24 18187377531587369893 21033648 29 18338778062049409784 21267235 1 18335421215307434726 21623969 137 18335707134947425763 21637258 2 14707203344303205449 22182313 1 18189612740073837543 22224240 67 18410855478031055371 23559900 14 18341323462439239526 25147074 1 18191589859491052023 2838139 119 15626224594057168009 335352 9 18410008840992286982 34797466 226 15285650871738455974 350125 39 18409167701332509900 3545911 37 18410007745970447596 392239 28 17967540077555227643 465052 167 17749109984936777898 5104073 3 18338790230044914930 542803 24 17418089923087823508 7495541 125 16008753532439572668 9996256 80 18343579659830333815 > <PUBCHEM_SHAPE_MULTIPOLES> 468.41 14.18 1.99 1.18 10.4 0.35 0.4 -1.86 5.94 -1.07 -0.16 0.62 -0.22 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1001.166 > <PUBCHEM_SHAPE_VOLUME> 262.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00826 (17alpha-Estradiol 3-sulphate)
