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Showing structure for LMDB00484 (7a-Hydroxyandrost-4-ene-3,17-dione)
65542 -OEChem-03232315103D 48 51 0 1 0 0 0 0 0999 V2000 0.3900 2.3594 -0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 -1.0636 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 0.0005 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.6434 0.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2951 -0.5726 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8966 0.6380 -0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6956 -0.6587 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6834 -0.6393 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5007 -1.9072 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -1.8144 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 1.9819 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9132 1.7497 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 0.7284 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 1.9149 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.2701 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 1.2375 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -1.7701 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -0.9452 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -0.9243 2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.4486 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 0.9319 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -0.1713 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 0.5023 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -0.3789 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 0.6931 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.2700 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.6782 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.6851 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -2.7639 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 2.7772 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 2.7131 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 1.8875 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.8330 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 2.8477 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 1.5755 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 1.5291 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -2.7269 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -1.9367 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -1.8644 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -1.0778 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -0.1504 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -1.9479 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -0.8158 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.2541 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.3367 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -2.2569 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 1.9193 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 3.2309 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 48 1 0 0 0 0 2 15 2 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 11 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 17 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 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65542 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.28 13 -0.28 14 0.14 15 0.45 16 0.06 2 -0.57 20 0.06 21 -0.14 22 0.49 3 -0.57 47 0.15 48 0.4 7 0.06 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 6 7 12 15 16 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 14 rings 6 8 13 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0001000600000001 > <PUBCHEM_MMFF94_ENERGY> 67.4567 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17968376848885487947 104564 63 18269843012346355697 10498660 4 18260259716353959861 10759866 29 17750230314086460408 10863032 1 17967256373047521354 10967382 1 18339913917974696505 11578080 2 17389066046399949124 12011746 2 18409445886680295813 12236239 1 17967808324127819706 12553582 1 18343588425488943146 12670546 177 18335426772456968068 12788726 201 18126005962079078113 13134695 92 15769772485435380584 13140716 1 18265890263801891817 13221675 6 18410009978673115435 13224815 77 18259704497256956819 14790565 3 17838066900779952321 15163728 17 16589970643870788101 15196674 1 18412538795545881765 15210252 30 17822011999621180892 15238133 3 17968642822723879472 15536298 74 18201711894547874689 15635459 17 18341610429766589502 1601671 61 18338516335432279953 16752209 62 18269827640858603513 16945 1 18340200915952321904 17357779 13 18341041978213328437 17492 54 18334022704803428790 1813 80 13614530649562732784 18186145 218 17988920068082558187 19862831 5 18410856546760188417 200 152 16917352528078571678 20645477 70 18200586007489134085 20691752 17 17894624825371227561 20871999 31 18411142424104835902 21069387 34 14764341643615592615 21267235 1 18413395344931592903 21285901 2 18128821841358611180 21637258 2 15697723602181693182 221357 26 18272084998623642453 22182313 1 18123479538267128842 22393880 68 18339631296310426237 22907989 373 17970050172270627053 2334 1 18410285908999949873 23402539 116 17967257499093674956 23419403 2 15812369863623719743 23493267 7 18041002825514574987 23557571 272 17985536759604266346 23559900 14 17988914600294200624 2748010 2 18410564098321573129 2838139 119 16154569721523858924 296302 2 14707208824692018039 3004659 81 18264210223621684830 3060560 45 18342166795772763446 3323516 105 18342460361140122532 34934 24 18409158926893288712 350125 39 18411985728998387537 4280585 95 17264425236746154566 474 4 16950573211387165750 6786 2 11767863783317010176 7364860 26 18058442286901516256 9709674 26 18198334246683413383 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 8.18 2.23 1.41 0.77 0.46 -0.46 -0.78 3.67 0.15 0 -0.62 -0.25 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 940.999 > <PUBCHEM_SHAPE_VOLUME> 236.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00484 (7a-Hydroxyandrost-4-ene-3,17-dione)
