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Showing structure for CHEM044499: Androstan-3-one, 17-(acetyloxy)-, (5ß,17ß)-
224447 -OEChem-10101915493D 56 59 0 1 0 0 0 0 0999 V2000 -4.2107 0.7131 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 0.5905 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 -0.2396 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -0.9651 -0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2075 0.3704 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9310 -0.8740 0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7910 0.2894 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6418 0.3421 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4254 -0.9070 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3589 1.6121 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 1.6012 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -2.1762 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 0.0560 0.4727 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8765 -2.0710 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.2148 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.4729 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 1.6150 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 0.2173 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.2775 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -0.7819 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 1.7721 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.5306 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 0.4789 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 1.2363 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -1.1039 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 0.4467 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -0.6978 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -0.9861 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 1.6979 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 2.5249 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 1.7411 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 2.4596 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -3.1029 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -2.1710 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 0.3909 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -2.8497 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -2.5262 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -3.0555 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -2.4314 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -1.7981 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.8376 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 2.5196 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 1.5708 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -0.6823 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 1.0780 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 0.2240 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -0.5595 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 1.1949 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 0.1652 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -1.5949 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -0.8486 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 1.9429 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 2.6298 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 0.9069 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 2.3087 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4382 1.0382 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 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 25 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 224447 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 13 0.28 2 -0.57 20 0.06 21 0.06 22 0.45 23 0.66 24 0.06 3 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 6 7 13 14 16 rings 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 15 rings 6 8 9 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00036CBF00000001 > <PUBCHEM_MMFF94_ENERGY> 78.0382 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.581 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261110806915151145 11089746 13 17489870427315989649 11132069 177 18407760347865523687 11796584 16 15430046443621052617 11961588 58 13470397911960251026 12236239 1 17385730213582434628 12403259 415 18334010553971969172 12403814 3 17603301579309042887 12422481 6 17967811626730615597 12553582 1 18334863830724112229 12596602 18 17561367275378381755 12633257 1 17894910762787193274 12788726 201 17968389960909563061 13140716 1 18265049322000799448 13224815 77 18343016726834936766 13533116 47 18129387011889563383 13583140 156 17059771234464638131 13675066 3 18187370930491030571 14178342 30 18339078310401868294 14341114 176 18335695023630034546 14790565 3 17830751102474567596 15142383 8 16081357527911328869 15196674 1 18408892862349127751 15375358 24 18343303686431974367 15788980 27 16515678961900008223 16945 1 18335697183756069158 17349148 13 18114178652842306727 17980427 23 18189888889533687596 1813 80 16588032333366713639 18785283 64 18116160050511853965 19784866 240 14562806617100507776 1979834 28 18411147913294826411 20511986 3 18130490973635948247 20715895 44 18042392539920212941 20775530 9 14925597054549168592 21033648 29 18187366477000705213 21150785 3 15554437523172346841 21267235 1 18263660488475427215 21421861 104 17895465943456026042 21452121 103 18341328903218583954 21756936 100 17698148893096960240 21792934 111 18337108944080981921 21859007 373 17460296781981910925 22149856 69 18268454407540648307 22182313 1 18115863001787867471 23503953 91 18334857246496951523 23559900 14 18342192063244454430 296302 2 17060336344332629799 3004659 81 17749119875929949852 335352 9 18408891702370413174 3472631 163 16702012127970418808 34797466 226 15410615917264307817 34934 24 18343864441704606279 350125 39 18335147440631845726 3680242 22 18187083906126631691 394222 165 17170977021872339988 4072396 5 18334573533989992161 4340502 62 18413392033996980971 465052 167 16370732525584587952 474 4 17775000236860192304 495365 180 17918276432944522542 5104073 3 18114465677143721585 5374978 207 18334860510703926888 58807428 26 18261384555536074058 59755656 215 18337961086703477806 633830 44 17988079014897205372 9777508 108 17831579769375528885 > <PUBCHEM_SHAPE_MULTIPOLES> 476.3 11.77 2.04 1.54 11.49 0.61 -0.3 -3.62 5.46 -0.71 -0.04 -1.41 -0.25 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1010.164 > <PUBCHEM_SHAPE_VOLUME> 263 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044499: Androstan-3-one, 17-(acetyloxy)-, (5ß,17ß)-
