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Showing structure for CHEM041122: 16-alpha-Hydroxyandrosterone
53481634 -OEChem-03252319223D 52 55 0 1 0 0 0 0 0999 V2000 4.0054 1.9718 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 1.1123 2.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -0.9260 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -0.5605 -0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 0.3894 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0279 -0.7474 -0.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6353 0.5449 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3620 -0.8067 0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6750 0.6567 -0.9994 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0981 -1.8905 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 1.7454 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -1.6952 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 1.5967 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -1.5899 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 1.4889 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 1.3385 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -1.5027 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.2871 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 1.1395 0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4242 -0.9002 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 0.4493 1.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7438 -1.5273 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -0.0548 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -0.0562 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 0.9303 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.5125 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.4429 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -2.5347 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 2.3036 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 2.3536 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -1.2513 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -2.6720 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 2.5874 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 1.2243 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -2.5692 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -1.8050 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 2.5388 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 1.2919 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 1.6440 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 2.2727 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -2.5369 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -1.5483 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -1.0303 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 1.2018 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.5331 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -0.7787 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 0.2969 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -0.9285 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -2.4558 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.7947 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 1.7203 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 1.9590 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 51 1 0 0 0 0 2 21 1 0 0 0 0 2 52 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481634 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 17 2 16 9 8 14 11 7 10 3 12 13 5 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 18 0.45 19 0.34 2 -0.68 21 0.28 3 -0.57 51 0.4 52 0.4 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 7 8 15 18 19 rings 6 4 5 6 9 11 13 rings 6 4 5 7 8 10 12 rings 6 6 9 14 16 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 033010A200000001 > <PUBCHEM_MMFF94_ENERGY> 68.6035 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17132120130063685407 1100329 8 16315819285656645012 11132069 177 18187649115369824733 11552529 35 18129942407132855871 11578080 2 17983826108290171021 11796584 16 14345799374665646753 11961588 58 14979663365454508905 12173636 292 17275099522854817519 12403814 3 18334571352463129925 12553582 1 17604164687130744775 12596599 1 18410583902595467311 12633257 1 18342731906163033616 12714826 92 15719108063569577111 12892183 10 18269854106763508283 13140716 1 18261664883713928428 13224815 77 18040151820736613382 13296908 3 17822004311460122868 13544653 18 16805328829143562259 13583140 156 15575536081440453700 13675066 3 18410014320858567264 14223421 5 18041556914850224470 14289901 80 17632291315249926398 14790565 3 17536335952131696772 15163728 17 16127276398153140249 15209294 21 18343305893971538929 15309172 13 18260546719001117795 16945 1 18116709621267030343 1813 80 15358275865378947927 18186145 218 18410292502028028150 18981168 100 17202459243156219531 19862831 5 10663825165210423765 19868273 293 14548732876849615127 19930381 70 15831668642117720169 200 152 18264475343204534015 20261772 1 18260553328765525123 20739085 24 18187657898662653084 23227448 37 17203326783922358273 2334 1 18261105309557160556 23557571 272 15430581939921971839 23559900 14 16806728361032029490 2748010 2 18187917331650617908 2838139 119 16055195641436031377 5104073 3 18409158939925773994 57100710 210 14273451500641029147 6049 1 18261678052009694950 633830 44 17632296813335605476 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 8.11 2.14 1.76 1.73 0.13 0.05 0.92 4.38 0.32 -0.21 -1.29 0.06 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 928.78 > <PUBCHEM_SHAPE_VOLUME> 240.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041122: 16-alpha-Hydroxyandrosterone
