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Showing structure for BMDB0011652 (11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid)
53481012 -OEChem-03232317403D 59 62 0 1 0 0 0 0 0999 V2000 -0.5309 1.7393 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 0.9636 -1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4781 0.4255 -1.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 -0.0679 -0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 1.7081 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.2819 0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5409 -1.4475 0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9397 -1.1123 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4193 0.1995 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7990 -0.8216 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9981 1.0275 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5087 0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 1.3689 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8340 -1.9028 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -1.4912 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -2.2951 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -0.0919 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -0.7516 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -2.0222 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 0.1976 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3772 1.6477 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 0.9503 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 1.7875 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9020 -0.7713 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -0.4577 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 0.4767 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 0.5140 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -2.2837 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.9788 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.0305 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 -1.6115 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 1.8642 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 0.9599 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 2.2505 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.9869 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -1.4355 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -0.8476 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -2.3664 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.5133 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 -3.1972 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -0.9712 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 0.0536 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 0.7705 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 -1.9398 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -2.8853 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.8782 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 1.4559 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 2.6107 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 0.9275 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 0.3022 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 1.9777 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 2.4976 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 2.5383 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 2.1073 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -1.6870 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -1.2712 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.8498 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 1.6477 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3276 0.5788 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 20 1 0 0 0 0 2 58 1 0 0 0 0 3 26 2 0 0 0 0 4 27 1 0 0 0 0 4 59 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481012 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 90 107 93 77 133 94 23 55 136 127 37 122 56 86 73 100 30 64 137 18 61 53 25 116 130 44 29 115 60 26 12 75 113 109 15 81 131 59 117 33 92 16 45 71 43 101 128 47 67 97 32 49 72 79 34 98 57 20 111 39 121 36 119 123 62 106 52 65 110 69 83 112 48 51 19 38 134 40 95 91 68 114 66 6 80 10 84 63 104 96 125 78 27 87 28 8 76 138 41 118 50 89 3 31 58 70 105 99 132 13 82 85 135 74 4 7 103 129 46 35 102 88 139 24 17 108 21 124 126 22 42 54 11 14 120 9 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 20 0.28 23 0.06 24 -0.14 25 0.06 26 0.49 27 0.66 3 -0.57 4 -0.65 5 -0.57 52 0.4 55 0.15 58 0.4 59 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 5 6 7 10 14 15 rings 6 12 18 21 23 24 26 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 5 > <PUBCHEM_CONFORMER_ID> 03300E3400000001 > <PUBCHEM_MMFF94_ENERGY> 84.4072 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.152 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17846776295512325131 10498660 4 18260550004962004415 10906281 52 18271819981687271027 11089746 13 17458060486572558006 11315181 36 18202568397057937784 11961588 58 18261104179838375491 12011746 2 18202279212493539935 12236239 1 17458058274944150850 12670546 177 18411135818904103213 12788726 201 18339635617237917417 13288520 33 14908179750977744033 13540713 4 18052810631673106771 13583140 156 16877670062747982233 13690498 29 18266735973566289079 13782708 43 16271656577231838700 13911987 19 17489034863604996316 13914758 101 17894908500083031802 14251764 18 10953749901797231026 14790565 3 17409390376889599601 14849402 71 11963976796216375934 14856354 85 11671775009312447320 14931854 50 18341884148770920365 15183329 4 18334577919811107834 15788980 27 17386011675827120178 18608769 82 18335425707969930987 18681886 176 18339636836654830896 18769570 83 17022900146739670973 19784866 240 14405183988759440953 19958102 18 18339653248110290182 200 152 16845857870977443931 20511986 3 17821995524020624570 20871999 31 18413106130935335961 21150785 3 17989201564265106117 21637258 2 13901903380421203796 21756936 100 15646768986339563093 21792961 116 18410296903953216995 22393880 68 18261948652255701923 23402539 116 18333452058310869254 23522609 53 9150316747806143047 23559900 14 18270956959327656225 23569914 152 16836295182407089684 23569943 247 14115867214316910532 2838139 119 17530964687342099060 3009799 131 18411134753604533452 34934 24 17967248680692457426 4093350 32 16515672309391260960 4340502 62 15430323490713483577 5283173 99 18408885127007694968 5385378 56 12973872668213467961 57527295 17 17774150207461786979 59755656 215 18334580101723111846 59755656 520 14996281439630331424 9981440 41 18113345214492013139 999808 66 10807935981194455420 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 14.37 2.01 1.51 13.59 0.38 -0.42 -4.57 6.85 -1.05 -0.05 -0.8 -0.21 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1123.006 > <PUBCHEM_SHAPE_VOLUME> 288.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011652 (11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid)
