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Showing structure for BMDB0096248 (5alpha-Pregnan-3beta,20alpha-diol disulfate)
5748360 -OEChem-12282202523D 67 70 0 1 0 0 0 0 0999 V2000 6.6969 -0.9886 -0.6916 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 0.1503 -0.1877 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -0.1929 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -1.0168 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 -1.0113 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6942 -0.6846 -0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -0.1583 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -2.3590 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5565 0.8161 1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 0.9209 -1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.9105 -0.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4479 1.3056 0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5360 -0.2181 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4435 0.1281 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9486 -0.6487 0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6579 0.8737 1.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8356 0.6368 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4454 -1.3954 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -0.9451 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 2.1189 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 2.4231 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 1.7277 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 2.2137 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -1.6461 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -0.4959 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 0.3416 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -1.3340 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 0.1427 0.9859 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0946 -1.9369 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -0.6649 0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1147 0.9868 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 0.5393 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 1.6443 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 0.2211 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 1.1060 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 1.0534 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 -1.9791 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -2.0812 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 -0.5545 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.8149 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 2.8563 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 2.6178 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 3.4143 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 2.3428 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.6194 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.3991 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 2.2161 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 3.0339 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -1.2424 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -2.5994 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 1.2937 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -0.0032 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -1.4071 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -0.8177 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 0.1986 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -2.2864 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -1.5623 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -0.7193 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -0.7858 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -2.5267 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -2.5760 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -0.2096 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 1.5078 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 0.3658 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 1.7400 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9084 -1.2804 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5852 -1.3987 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 3 28 1 0 0 0 0 4 30 1 0 0 0 0 5 66 1 0 0 0 0 6 67 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 28 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 36 1 0 0 0 0 18 19 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 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5748360 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 9 4 8 6 13 5 2 11 10 14 12 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 1.67 10 -0.65 2 1.67 28 0.28 3 -0.46 30 0.28 4 -0.46 5 -0.68 6 -0.68 66 0.5 67 0.5 7 -0.65 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 4 2 6 9 10 anion 5 12 14 16 21 23 rings 6 11 12 13 14 18 19 rings 6 11 13 15 17 20 22 rings 6 15 17 24 26 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0057B68800000007 > <PUBCHEM_MMFF94_ENERGY> 92.9512 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.106 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18260833691905193717 11181472 205 14780369160985551407 12107698 1 18412546496264169972 12166972 35 18131633400413773384 12236239 1 18200872980688297089 12838862 33 18115566241476327961 13533116 47 16271931493260906902 13685833 64 18202284689209676214 13782708 43 18059574732280683934 13914758 101 17131558262721292209 14117953 113 18335419071786074767 14170010 4 18272650160632920720 14216079 64 18342458123462375854 14251764 18 13254796841258878659 14251764 46 17560799935815123466 14294032 229 17460029587518752293 14955137 171 18342177799410442896 15131766 46 15982543473278982088 15183329 4 18333169453198603681 15301273 46 18343582936404642088 15361156 5 18188497985332924751 15840311 113 18261110833534417445 15849732 13 18272367594581503775 16087824 20 18114739319161192901 16728433 281 16155369994411916533 18335252 98 9367344847540638685 20105231 36 18260556614500630595 21033648 29 18129080381774476736 21130935 74 18201155554623312915 21150785 3 15719395040367738724 21267235 1 18333734628435753041 21781051 124 17749686171789917867 21792961 116 17676762085321789714 221357 26 18408603656594704168 23559900 14 18334855064743541352 23569917 315 18272375317313627735 23569943 247 18125164831937839178 249057 3 18334575771936959227 3004659 81 17967812768801954804 335352 9 18260265274373729135 34797466 226 18410012161461078604 350125 39 18040428889124571721 3545911 37 18187078455992298763 3552219 110 13768208260158589615 3633792 109 17418100875739997715 4017518 198 17989209256726601151 4073 2 17677614326960616810 4325135 7 17094959939806050686 439807 62 18335141952370997058 59755656 215 18260264131453830330 9831232 110 18410862074895477294 > <PUBCHEM_SHAPE_MULTIPOLES> 598.71 21.32 2.09 1.3 10.69 0.38 0.23 -4.31 3.02 -0.93 0.08 -1.22 -0.22 1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.017 > <PUBCHEM_SHAPE_VOLUME> 347.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096248 (5alpha-Pregnan-3beta,20alpha-diol disulfate)
