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Showing structure for BMDB0096249 (5alpha-Androstan-3alpha,17beta-diol disulfate)
56639109 -OEChem-11122215073D 61 64 0 1 0 0 0 0 0999 V2000 -6.4171 0.3330 -1.0905 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 1.1243 -0.9944 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -0.2950 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.0088 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 -0.7568 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 1.5631 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 0.3372 -2.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 1.7118 -2.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 2.1955 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 0.4584 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -0.5930 0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4078 0.2181 1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7571 0.7391 0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6974 -1.1214 0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7103 -0.3950 0.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5421 0.1166 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6675 -1.6792 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -1.1444 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 1.3642 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 0.4498 -0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6175 1.5998 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.8862 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -1.7750 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 1.5157 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -0.2388 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -2.1797 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -1.4017 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -2.1170 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.9245 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4399 0.1194 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.4377 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.3645 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 0.8135 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -2.5088 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.1046 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.4748 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -1.9738 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.8573 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 2.1261 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.9556 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 2.6349 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 1.2088 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 1.7609 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 0.2682 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -2.6971 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -1.0977 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 1.2589 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 2.4829 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 0.6677 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.8995 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -1.8142 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -2.5047 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -3.0820 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.9228 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.9135 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -2.1774 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -2.9418 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -2.4784 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 -1.2842 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4693 -0.5443 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 2.4124 -2.6637 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 6 2 0 0 0 0 1 7 2 0 0 0 0 2 4 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 20 1 0 0 0 0 4 29 1 0 0 0 0 5 60 1 0 0 0 0 8 61 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56639109 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 40 39 23 30 48 31 26 6 47 38 49 19 46 50 51 37 2 24 27 42 14 28 45 8 13 43 17 18 33 36 35 11 10 32 4 15 21 34 22 16 5 9 12 29 25 3 20 41 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 1.67 10 -0.65 2 1.67 20 0.28 29 0.28 3 -0.46 4 -0.46 5 -0.68 6 -0.65 60 0.5 61 0.5 7 -0.65 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <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 6 7 anion 4 2 8 9 10 anion 5 13 15 20 21 24 rings 6 11 12 13 15 17 18 rings 6 11 12 14 16 19 22 rings 6 14 16 23 25 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 03603E8500000001 > <PUBCHEM_MMFF94_ENERGY> 83.1055 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.106 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11241976970581648902 10366900 7 18272650138794217779 10670039 82 18202287970290975088 10693767 8 16988565672023395030 10906281 52 18271819965034929139 11607047 74 14690283033589988073 11961588 58 18333450949676764986 12011746 2 17989485221195959643 12236239 1 18409167684083880227 13533116 47 12967123921971717294 13540713 4 17628907121507406794 13540713 5 17842568348817806450 13668630 136 15339119043585151749 13673619 4 14836404726626837515 13685833 64 13254801231116382012 13782708 43 13973957719037783213 14251764 30 14261355743248647980 14294032 229 15194467230465922523 14528608 73 18273501165363337720 14739800 52 16081355341641678100 14767858 380 18202001027472223772 14931854 50 18131357388598091236 15082195 135 18343305881572147944 15131766 46 17460037507965343100 15183329 4 17846500318014469368 15196674 1 17774436080062983515 15352257 5 14117518752889418901 15475509 35 12103571840835224756 15510800 12 12679199197759022292 16994733 274 17531246214233080044 17492 54 18343028800325485962 18222031 100 16630803296515756650 18335252 114 18260832601463464412 18608769 82 18271248351626725587 19319366 153 18411132511701047102 2026 5 15338013962397643900 20511986 3 14779534683146850899 21130935 74 13984655928405748705 21150785 3 18333730230573767431 21267235 1 17561361799363300075 21781055 127 14490756668700731974 21792961 116 18271816705018029914 221357 26 17489303079289716305 23081809 10 18201441320303598075 23522609 53 17631195050886783713 23559900 14 18059000796185580545 23569943 247 15193908656530164246 3472631 163 17530969107116328750 34797466 226 18040720242615721263 350125 39 17917709068323799449 4093350 32 16226320418045935786 4258327 124 17896049882772081047 474 4 18187656825342575154 484989 97 18129093601963907463 5104073 3 12324779281632827013 5385378 56 13623519135397461352 59755656 215 17704068482610133807 6058803 2 17769385919929927802 86090 222 13326588366875073476 > <PUBCHEM_SHAPE_MULTIPOLES> 557.55 17.35 2.05 1.84 6.34 0.01 0.58 3.14 12.47 -0.84 -0.33 -0.82 0.28 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1149.469 > <PUBCHEM_SHAPE_VOLUME> 322.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096249 (5alpha-Androstan-3alpha,17beta-diol disulfate)
