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Showing structure for LMDB00442 (7a-Hydroxytestosterone)
53477776 -OEChem-03232313423D 50 53 0 1 0 0 0 0 0999 V2000 -5.2596 0.6297 0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 2.1027 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 0.0019 -1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.7670 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1056 -0.5382 0.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8265 0.5635 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0792 -0.5458 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4167 -0.7441 0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3247 -1.6356 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.8483 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 -0.0866 -0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4586 1.4058 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 1.8801 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 0.8713 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 0.6178 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 1.7049 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.0439 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 -1.6566 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -1.4163 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -1.6470 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 0.8572 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -0.2395 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 1.4436 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 0.2548 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -0.2146 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.3943 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 -2.5842 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -2.6093 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -2.2641 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -0.9294 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 2.4987 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.1498 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.2534 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 2.6469 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 1.6929 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 0.3361 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 2.6727 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 1.4494 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.9016 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -1.3579 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 -0.2698 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 -2.6929 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.3280 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.4197 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.9048 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -2.4603 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -2.2379 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -2.0797 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 0.8985 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 2.0312 -0.3529 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 21 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 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477776 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 6 11 8 2 10 7 4 5 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 11 0.28 15 -0.28 16 0.14 2 -0.53 20 0.06 21 0.09 22 0.49 3 -0.57 49 0.4 50 0.45 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 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> 3 > <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> 17 > <PUBCHEM_CONFORMER_ID> 0330019000000001 > <PUBCHEM_MMFF94_ENERGY> 66.1839 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.8 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17968089863486776971 10498660 4 17895183385973567749 10646746 165 17894628149870801212 10759866 29 17894906274578011042 10863032 1 17603579678040674955 11132069 177 18342449395998880384 11471102 20 18273213118764800344 11796584 16 14189571940575601197 12011746 2 18411134732382807341 12173636 292 17095512956101580927 12236239 1 14418129621954530785 12553582 1 18131633365715924264 12670546 177 18412541020143814782 12788726 201 17985825939341453785 128620 24 18260268555280278876 13221675 6 18342455971346001090 13224815 77 18334009505883702691 13583140 156 17822008705064188194 14341114 328 14634868647560064653 14790565 3 18270408166145773953 15196674 1 18342739666847190335 16752209 62 18128808664594183801 16945 1 18131061658208167905 17349148 13 17917706860446916754 1813 80 16702031859155755768 18186145 218 18333730199860149707 19862831 5 18413101758094022140 200 152 17632857516424746007 20645477 70 18272367564073763822 21033648 29 18335690646689575017 21267235 1 18272664436698257974 221357 26 18343014467845890277 231179 274 18186513311252573292 23227448 37 18116996782806847196 23402539 116 17775007847484114164 23493267 7 17894628145517759867 23557571 272 17676213472106385109 23559900 14 18271804674978027768 2748010 2 17982439700893112000 2871803 45 18413110541808694076 296302 2 15719392832374753427 3286 77 15554435293282506066 3323516 105 18341050800023276648 3472631 163 16226322634539184981 34934 24 18272362122624298368 4028521 119 18334573538126671655 474 4 17240491333560858852 5104073 3 18341049704653902571 633830 44 18187079611217220974 9709674 26 18197771309578146039 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.16 2.04 1.34 0.3 0.09 0.14 0.72 -2.8 0.75 0.14 -0.41 -0.05 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 936.391 > <PUBCHEM_SHAPE_VOLUME> 237.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00442 (7a-Hydroxytestosterone)
