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Showing structure for BMDB0006259 (6β-Hydroxytestosterone)
65543 -OEChem-03232314203D 50 53 0 1 0 0 0 0 0999 V2000 5.2800 -1.0982 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 2.3955 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 -0.2454 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 0.5876 0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8607 -0.6034 -0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6706 0.7178 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1330 -0.5892 0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6013 -0.5429 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1039 -1.8891 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.8613 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -0.4038 0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0408 1.7555 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.9295 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 1.1183 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 0.7745 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 2.0537 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1057 -0.5501 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.7461 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -0.6585 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -1.6433 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 0.8460 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 -0.3473 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.4230 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 0.8611 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.6455 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -2.0164 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.7682 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 -1.9585 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -2.7560 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -0.7208 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 2.5449 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 2.2064 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 2.8430 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 1.8507 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.4042 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 1.4643 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 2.8918 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 0.3273 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -1.4337 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -0.5261 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.8148 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.6916 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 0.0229 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -1.6714 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -0.4302 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -2.4704 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -1.7014 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 1.7900 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.0453 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 2.4960 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 16 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 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 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 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65543 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 11 0.28 15 -0.28 16 0.42 2 -0.68 20 0.06 21 -0.14 22 0.49 3 -0.57 48 0.15 49 0.4 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> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001000700000001 > <PUBCHEM_MMFF94_ENERGY> 71.274 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.768 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041007228030087730 10618630 7 18409166636111717069 10967382 1 18411698815653648186 11132069 177 18411702097277661665 11315181 36 11819278832923332542 11578080 2 16880464870639321742 12011746 2 18410853249000667829 12236239 1 17775283889527804939 12251169 10 18342742927270563659 12403259 226 18336819806655832952 12403259 415 18341603816208323168 12403814 3 18341887502760400973 12553582 1 18336536175040797075 12596599 1 17916324855465896923 12633257 1 18342182146006783699 128620 24 17530683216607204626 13140716 1 18266458887312223755 13214271 11 18413385449711824487 13221675 6 18341892969863534559 13224815 77 18411132550101518846 13675066 3 18060415833042778706 14178342 30 18195522598025360152 14223421 5 18337390418218740319 14341114 176 18410294705425307394 14787075 74 18338234980603624225 14790565 3 17833557077597283032 15163728 17 14475863800829225523 15196674 1 18412543240573224242 15209289 33 18407760330675202690 15536298 74 18273500091056913858 16945 1 18339075978128722349 17349148 13 17240202123300718050 17357779 13 18263623195812109461 17492 89 18117835508495485578 1813 80 17458630033806742685 18186145 218 18408878543054523102 19141452 34 18202284740591418023 19591789 44 18412823616207456354 19862831 5 8646774399654027240 200 152 18130494327979013239 20261772 1 18272930539775863682 20510252 161 18272652294720314977 21267235 1 18411427201890532010 21421861 104 18115301164125942218 21637258 2 16081373016233402523 22182313 1 18199187287054080572 23184049 59 18201442501630444775 23402539 116 18410566306156478207 23557571 272 18340773654489755404 23559900 14 18269552737419388226 2748010 2 18341880884126425908 2838139 119 14547907058308615251 2871803 45 18335130994875060394 296302 2 12319734773792341570 335352 9 18411981325749190829 34934 24 18412257329433379859 350125 39 18410857668416981552 5104073 3 18341891922060378818 59755656 215 18338238154901506214 7097593 13 17538552223785790851 9709674 26 18412829070868786678 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.24 2.23 1.13 0.09 0.47 -0.54 -1.43 2.62 -0.08 -0.14 -0.16 0.02 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.659 > <PUBCHEM_SHAPE_VOLUME> 238.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006259 (6β-Hydroxytestosterone)
