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Showing structure for CHEM026078: 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol
157009961 -OEChem-03242319343D 81 84 0 1 0 0 0 0 0999 V2000 7.8156 -0.8596 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 1.0327 0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7748 -0.3124 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4807 0.8724 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2535 0.1084 0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8467 2.0235 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -0.6218 0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0809 -0.4402 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 1.5305 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.6878 -0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2391 -1.3679 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.0992 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.9206 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 1.4965 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -1.3997 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -0.8162 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5791 -0.8537 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.5634 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1898 -1.7949 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -0.9621 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.6383 -0.9106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7053 -1.9308 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -0.2192 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 -2.2167 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 1.8430 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.0414 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 0.5240 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 -0.2895 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 1.6792 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 -1.8067 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9640 0.1898 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.8045 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 0.1863 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 3.0612 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 2.0045 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 2.2013 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 1.5452 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 0.8439 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.1927 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.3718 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 2.9836 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 2.3162 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 2.8328 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 1.8482 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 0.8944 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 2.5390 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 1.4701 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -2.3211 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.9027 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -1.0413 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -1.8108 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -0.1610 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 0.4071 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -1.6568 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -2.7517 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -1.0860 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -1.9007 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -0.1932 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -0.4282 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 -2.2676 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -2.7301 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7443 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4133 -0.8905 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -2.7999 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 -2.1901 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 -2.7903 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 2.1519 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 1.6944 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 2.6690 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 0.6342 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 -0.9915 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 -1.5896 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4935 -0.1044 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6054 2.0985 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 2.2304 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 -2.1614 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3360 -2.3135 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -2.1598 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 -0.0499 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1209 1.2743 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 -0.2756 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009961 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 16 7 11 36 39 41 14 25 34 13 17 5 33 21 29 28 8 38 26 27 18 19 9 35 30 23 22 37 31 10 20 12 3 6 24 2 32 15 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 15 -0.29 21 0.28 26 0.14 27 -0.28 28 0.14 29 -0.3 4 0.14 48 0.15 7 0.14 72 0.4 74 0.15 75 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 5 16 23 26 27 28 hydrophobe 5 2 3 5 6 9 rings 6 2 3 4 8 11 15 rings 6 4 7 8 10 12 13 rings 6 7 10 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC82900000001 > <PUBCHEM_MMFF94_ENERGY> 115.4102 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.904 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18187650188827091956 10299344 5 17918277550068263111 11135926 11 17846776287687457343 11719270 70 18201998815680799606 11796584 16 18040436619970974010 12011746 2 18408325484331617624 12107698 1 15626225715048861578 12166972 35 18335702771762118293 12236239 1 17132119039352832728 12516196 113 18131630097414824921 12838862 33 18270387383162804472 13668630 136 18273496779927428647 13782708 43 16917072114101403214 13914758 101 17676204641479473140 14068700 675 16487252184423704057 14294032 229 16127273099744663323 14856354 85 15123508125842723877 14931854 50 18261402105231179542 15082195 135 18335709394385839884 15131766 46 17098353188268560028 15183329 4 18411132520680352073 15198563 99 18041840606437080973 15419008 47 17967810548747423485 15439362 3 17827366785043081412 15461852 350 14779271934417487809 15475509 35 13686034051202017012 15849732 13 18333733532955433391 16090146 7 17023482862227416985 18681886 176 18272645757595064841 20028762 73 17989487398665966078 2026 5 16843900659715225734 21033648 29 18041274486638733184 21150785 3 17894632543543243157 21236236 1 18272656693009542505 21267235 1 18273219689795692347 21792934 111 18343011182691540872 21792961 116 18187650175921064827 221357 26 18413109442502963584 2215653 11 18410855460333909650 22224240 67 9583517607905175357 22956985 138 16126433016662568326 23522609 53 17630917999642180296 23559900 14 18341329010725135680 23569917 315 17846224379652622167 23576562 1 18042118925213195527 249057 3 18411982481074554214 255183 451 17914345576471865742 3004659 81 18408038524286024801 3009799 131 18261110764271075637 335352 9 18341617031210509942 350125 39 18342744026866879776 3633792 109 18410575067689341001 4073 2 18042127707445967018 4098825 35 18334010618849912229 4325135 7 17775005673966866663 4340502 62 12031789162588968524 484989 97 18340209695256235195 504579 68 18341060674580430188 59755656 215 18187363211991947931 59755656 520 17749101227937039219 6081469 158 17894348852637922366 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 21.18 2.21 1.31 15.3 0.18 -0.14 -2.16 6.56 -1 0.14 0.74 0.09 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1314.112 > <PUBCHEM_SHAPE_VOLUME> 357.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026078: 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol
