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Showing structure for BMDB0006774 (16a-Hydroxyandrost-4-ene-3,17-dione)
440574 -OEChem-03232314433D 48 51 0 1 0 0 0 0 0999 V2000 -4.4329 1.5983 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -1.2385 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 0.4609 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 0.6151 0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8492 0.5759 -0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4192 -0.4936 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5352 -0.7832 0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9127 -0.5186 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2824 -1.8809 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -1.8462 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 1.9864 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 1.6098 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.9014 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 -0.4336 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 1.0562 -0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6389 2.0003 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -1.4562 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -1.1806 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -1.0391 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -1.2879 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.2044 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 0.1499 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.4226 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.7171 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -0.2161 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -2.3002 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -2.5849 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -1.6466 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -2.8358 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 2.7610 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 2.2506 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 2.6072 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 1.6659 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 1.2425 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 1.8799 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 2.9884 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.2565 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -2.5070 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -1.2827 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 -0.4607 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -2.1442 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.9233 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -0.5048 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -2.1039 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -1.9032 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 -1.6022 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 2.2236 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 1.2281 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 2 14 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 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 14 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 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 15 34 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> 440574 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 13 -0.28 14 0.45 15 0.34 16 0.14 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 5 7 12 14 15 rings 6 4 5 6 7 9 10 rings 6 4 6 8 11 13 16 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> 20 > <PUBCHEM_CONFORMER_ID> 0006B8FE00000001 > <PUBCHEM_MMFF94_ENERGY> 61.0612 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.696 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18114177583743713763 10498660 4 18335979792097886437 10759866 29 17968372330263225248 12011746 2 18412261740058954965 12236239 1 18113615677863022946 12403259 226 18200024170528321921 12403259 415 18411974780767995505 12788726 201 18197496225201951913 13221675 6 18411701023467395946 13224815 77 18334296465581084171 13583140 156 17385731274808810529 13944108 23 16822474278671916237 14790565 3 17981901747602712249 15099037 51 18342174444940413639 15163728 17 16517628289195728911 15196674 1 18413388730634178916 15238133 3 18042389275502162912 15536298 74 18130502032823385568 1601671 61 18411136909683520692 16752209 62 18200588086269123369 16945 1 18197214960704258576 17349148 13 16845575331001655815 17959699 21 18113903758219964244 1813 80 13254805637932188984 18186145 218 18411409593025615841 19862831 5 18412545401036849512 200 152 17346599668470468753 20645477 70 18060422434597468796 20775438 99 16766711893627790119 20871999 31 18411139147023761374 21033648 29 18409721889774134969 21069387 34 14692567736546857198 21267235 1 18343029920710862231 21637258 2 15410622428898634396 221357 26 18343015610407209805 221490 88 18268713994314004330 22393880 68 18411408527636206765 23402539 116 18060422382989295748 23402655 69 18411704266410323452 23493267 7 18040999552675538563 23559900 14 18131344245924767384 2748010 2 18411414055338374425 296302 2 15646771201888514714 3004659 81 18335705988840205766 3286 77 16128649739193710594 335352 9 18269838618531170693 34934 24 18412820305209313512 350125 39 18412831283378077561 4028521 119 18408038498711399765 4280585 95 17407974184839211654 4340502 62 16732994089033900529 474 4 17458915950059218692 4921388 177 16805615805767683835 4990 188 18202568371514740588 5104073 3 18412544310035964442 633830 44 17822292431210267198 7364860 26 18059007427509778720 9709674 26 18268143330884214403 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.69 2.13 1.18 2.24 0.23 0.33 0.57 -3.64 -0.41 0.05 -0.11 -0.15 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 940.715 > <PUBCHEM_SHAPE_VOLUME> 236.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006774 (16a-Hydroxyandrost-4-ene-3,17-dione)
