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Showing structure for CHEM036236: 11beta-Hydroxyandrost-4-ene-3,17-dione
94141 -OEChem-03232315043D 48 51 0 1 0 0 0 0 0999 V2000 -0.5839 -2.3089 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 -0.7592 -1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 0.3698 -1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 0.8071 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2245 -0.3508 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9771 0.8564 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7705 -0.4500 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7081 -0.4315 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5587 -1.7032 -0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0087 -1.5662 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 2.1465 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 1.9536 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 0.9636 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -0.0057 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 2.0964 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 1.5007 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -1.4210 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -0.8117 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -0.9062 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -1.3037 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.2119 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 0.1122 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 0.6182 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -0.0651 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 0.9893 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.4012 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 -1.3629 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -2.5161 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 2.9434 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 2.4205 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 2.9426 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 2.0128 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 1.9729 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 3.0642 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 1.9161 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 1.7541 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -1.2362 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -2.4564 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -0.1064 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -1.7962 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -0.8412 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.4067 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -1.9855 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.7040 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -1.9609 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -1.5973 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 2.2148 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -3.1688 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 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 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 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 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 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 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 15 33 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> 94141 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 13 -0.28 14 0.45 15 0.14 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 9 0.28 > <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 14 16 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 15 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> 00016FBD00000001 > <PUBCHEM_MMFF94_ENERGY> 68.9542 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.693 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187359952528274457 10498660 4 18260540087582266613 10759866 29 17968093062941883280 10863032 1 17676487224615859819 10967382 1 18413103965707238281 11961588 58 17822288041358006388 12011746 2 18409727374447092701 12236239 1 18113333086110341330 12403259 415 18410566297841019061 12553582 1 18343868818350302848 12788726 201 18198060266177345201 13140716 1 18339074870164622329 13221675 6 18410854390797362802 13224815 77 18187083953286745481 13583140 156 16443068330503436625 14790565 3 18053958246466190641 15099037 51 18342175548646775486 15163728 17 16445008836131295677 15196674 1 18413106134671114540 15238133 3 18115854227048635064 15536298 74 18130217246200153200 16752209 62 18341041930826308673 16945 1 18269549597349609873 17349148 13 16487260979762338791 1813 80 13398634957132123280 18186145 218 18260258621189832285 19862831 5 18412824668279135064 200 152 17561363980436566045 20645476 183 17822010930131612275 20775438 99 16908299334494371239 20871999 31 18411139134212595668 21069387 34 15051728707270449814 21267235 1 18343027704512875950 21285901 2 17987524714759940332 21637258 2 15338844110761459556 221357 26 18343578547433635229 221490 88 18268993261587756466 22393880 68 18339067234008110429 2334 1 18410851066598495601 23402539 116 18343016658363275964 23402655 69 18412266108214761668 23493267 7 18113621191878234499 23559900 14 18130496526607097648 25 1 18335980883003644787 2748010 2 18410565206523505145 2838139 119 16516544351241038692 296302 2 15719111357371675497 3004659 81 18335704880722786734 3286 77 16343694430824821538 335352 9 18197497329018544084 34934 24 18412820305209371912 350125 39 18341334414511359865 3759504 43 17676493864487742626 4028521 119 18409164407134291581 4280585 95 17265829321552792838 4340502 62 16515975778215096625 474 4 17458352982889056972 4921388 177 16878237436454155249 4990 188 18202846534924050996 5104073 3 18412824668336943874 633830 44 18334854966212384311 7364860 26 18058722645329213232 9709674 26 18197490938296922879 9981440 41 17398672788977782792 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.01 2.22 1.16 1.87 0.31 0.34 0.51 -3.49 -0.31 0.26 0.02 -0.29 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.047 > <PUBCHEM_SHAPE_VOLUME> 235.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM036236: 11beta-Hydroxyandrost-4-ene-3,17-dione
