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Showing structure for LMDB01014 (12beta-Hydroxy-3-oxo-5-beta-cholan-24-oic acid)
154474 -OEChem-10111911303D 66 69 0 1 0 0 0 0 0999 V2000 1.0657 2.4518 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 0.7359 -1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 0.9866 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 -1.0431 0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.0001 0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 -1.1084 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3219 -1.1212 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0331 0.2545 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4207 0.3105 0.9759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1884 -0.3299 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2776 1.3499 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0889 1.4384 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -2.3700 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.8894 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2234 -2.2832 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -1.8785 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.2406 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.1116 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 1.6307 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 0.2723 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2388 0.2389 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -0.7383 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 1.8106 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4347 0.6137 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -0.2027 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 1.8002 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 0.4110 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 0.0119 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 -0.9146 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -1.2713 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.3392 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 -0.0138 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 1.4759 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 2.3847 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.5265 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -3.1256 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.8267 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -0.9147 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -3.2391 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -2.2740 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -2.2736 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -2.2511 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -3.0471 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -2.4627 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -0.0422 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -1.0635 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 0.6781 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 2.5033 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 1.6406 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -0.0740 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2111 0.1854 3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -0.6327 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.1288 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 -1.5079 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 -0.8566 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 1.9304 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 2.7065 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 2.5268 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -1.2939 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 0.0530 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 2.2033 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 2.1306 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 2.2915 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 0.0209 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 1.4961 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 0.7363 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 58 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154474 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 10 7 4 8 9 13 6 3 5 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 11 0.28 2 -0.57 22 0.06 23 0.06 24 0.45 27 0.06 28 0.66 3 -0.65 4 -0.57 58 0.4 66 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 13 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 15 17 rings 6 9 14 19 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00025B6A00000001 > <PUBCHEM_MMFF94_ENERGY> 102.4809 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.01 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17846495915915779203 10675989 125 17109310499479905909 11089746 13 18260544532783396260 11135609 187 18341048498706730965 11315181 36 17918275372161342969 11578080 2 16951674797057163830 11796584 16 16732987526993739842 12011746 2 18343018891413882527 12236239 1 17749391481762916914 12788726 201 18267296544007536657 13583140 156 17313110765134774225 13914758 101 17530959151413687678 14251752 14 17894346679162742540 14466204 15 18411704292232842354 14856354 85 14923953361574510451 15142383 8 17385718085417593772 15183329 4 18333454235859321012 15461852 350 17561079241896608188 15788980 27 17385729118386704066 1601671 61 18409453578856024332 17093844 174 17967812781823734072 17349148 13 18059861662044708329 17980427 23 17274837856067095433 18769570 83 17240483585208079837 200 152 17561363981275212567 20511986 3 18334002896309303410 21150785 3 16558744624672866750 21267235 1 18269009715745078683 21279426 13 18410865326201349814 21709351 56 18336551602526446860 21859007 373 18188191157655435148 22393880 68 18336822091477954407 23402539 116 18333734628330160550 23559900 14 18271239516757366745 23569914 152 16692744034932152220 24771293 8 17988926687208144272 2838139 119 17894908521078269301 3004659 81 18261966219410655108 3009799 131 18411132537269585484 34934 24 18410015394706230659 350125 39 18268444584464950115 3680242 22 18337964411382327970 4169191 19 18200318857104568728 5104073 3 18340220586940052466 59755656 215 18339366267191039374 59755656 520 15502374539126085969 6004065 56 17703501198997995064 6086070 43 18261098716576866421 7226269 152 18333455339434008704 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 15.26 2.22 1.45 15.4 0.41 -0.33 -3.17 2.82 -1.01 0.05 -1.13 -0.15 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1164.113 > <PUBCHEM_SHAPE_VOLUME> 308.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01014 (12beta-Hydroxy-3-oxo-5-beta-cholan-24-oic acid)
