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Showing structure for FDB029113 (11beta-Hydroxytestosterone)
9817955 -OEChem-03252319143D 50 53 0 1 0 0 0 0 0999 V2000 0.6709 -2.5081 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.6715 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 0.7642 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 0.8168 -0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8829 -0.4557 0.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6396 0.5543 -0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1582 -0.3488 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6721 -0.5562 -0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0489 -1.3706 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -1.6543 0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0893 0.1338 0.7877 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2428 1.7311 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.8864 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 1.2829 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 0.8004 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.6731 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.2180 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 -1.1960 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8483 -1.4658 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -1.0984 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 1.2203 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 0.3373 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.3209 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 0.0339 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 0.2010 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.9230 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -2.3188 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -2.2096 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -0.6013 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 1.6646 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 2.7799 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 2.4820 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 2.4796 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 2.1145 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 0.9390 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 1.2057 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 2.6513 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -1.5761 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.5855 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -2.0826 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -0.6969 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -2.2516 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -1.3966 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -1.2002 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -2.5208 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -1.4810 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -1.6852 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -3.3233 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 2.1930 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.0728 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9817955 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 2 5 17 15 8 9 6 10 12 16 7 13 11 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.28 11 0.28 15 -0.28 16 0.14 2 -0.68 20 0.06 21 -0.14 22 0.49 3 -0.57 48 0.4 49 0.15 50 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 16 rings 6 8 15 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0095CF6300000001 > <PUBCHEM_MMFF94_ENERGY> 73.8009 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.876 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18261387879782076137 10863032 1 17203603834797754758 11132069 177 18260828202741466069 11640471 11 15626219173655608360 11796584 16 14851605484156655705 11961588 58 13326558696981626272 12011746 2 18260551087357014767 12236239 1 15410889657131298052 12251169 10 18259706709529169393 12403814 3 18335410271303106815 12553582 1 17822014215860539773 12633257 1 18270664459591552168 12714826 92 16153698834952062245 13140716 1 18115875272636343833 13214271 11 18260263053817634367 13224815 77 18261104188338580870 13583140 156 16372102564692243060 13675066 3 18341898519077286667 14178342 30 18261671596769138835 14223421 5 18044089064527915887 14341114 328 17458064880345272288 14787075 74 16950850309554863696 14790565 3 18189065355124711676 15209294 21 18272087223168788473 15309172 13 18411971477447326590 1601671 61 18334864917609365452 16945 1 17821998818117842998 1813 80 16153434930517845567 18186145 218 17917424358962174050 19049666 15 18120928413091750444 19784866 170 18261114058384410579 20028762 73 18118415170646996067 20261772 1 18335699468103572874 21033648 29 18201709635733012441 21267235 1 18041010530970759795 21421861 104 17096640994247743841 21503847 285 17704074001622192152 22182313 1 18115866292049327293 22854114 59 18410856555724689073 23184049 59 18411700984849496485 23402539 116 18040709294944511059 23557571 272 17968949573841479567 23559900 14 17751076903638366158 2748010 2 18335687322242047788 296302 2 16128372696496382232 34934 24 18114736054267648221 350125 39 18189617134052285882 4340502 62 17775575243235303527 465052 167 17168438142049213953 474 4 17988922305491598184 5104073 3 18115584825367444641 633830 44 17560509703342281784 6442390 28 18409450318997426426 8272917 22 16988571156116123086 90316 7 17385714769112497933 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 8.6 2.07 1.4 1.91 0.21 -0.1 -1.32 3.11 -0.06 -0.32 -0.05 -0.09 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.649 > <PUBCHEM_SHAPE_VOLUME> 237.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029113 (11beta-Hydroxytestosterone)
