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Showing structure for BMDB0000437 (3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)
5283895 -OEChem-03232312233D 70 73 0 1 0 0 0 0 0999 V2000 0.4424 -1.6544 1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 2.1696 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 1.3345 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 -1.2527 2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -1.0997 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 0.9315 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -0.0557 -0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2599 1.0228 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0518 0.9750 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7051 -0.4366 -0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0636 -0.5585 -1.2251 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4576 0.3366 0.6747 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6543 -1.4431 -0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0325 0.5802 -0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6981 -1.5853 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 2.1121 -0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0737 2.3155 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.8808 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 1.9779 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -1.9279 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 0.0512 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 0.3480 0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8066 -0.2946 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8329 -0.4498 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.1396 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2428 -1.0374 0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8778 0.2256 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -1.8223 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 -0.4118 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -0.0919 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.8383 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 1.1213 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -0.5305 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 0.0847 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -2.2715 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 0.5898 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -2.5354 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -1.6599 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 3.0748 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 3.0704 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 2.7591 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 2.2528 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 2.3087 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 2.2090 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 2.7403 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.7591 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -1.9992 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -0.0071 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.9903 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.7619 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 0.4857 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.0071 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -1.2989 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -0.4506 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 0.4616 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 -3.1108 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -2.1977 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1679 -1.1040 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -1.8628 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 1.3129 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 0.0299 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 2.5780 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -2.1898 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -2.2085 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -2.3039 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 1.1682 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -1.1758 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 0.0033 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -1.4912 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -0.9007 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 22 1 0 0 0 0 3 66 1 0 0 0 0 4 26 1 0 0 0 0 4 67 1 0 0 0 0 5 30 1 0 0 0 0 5 70 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 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 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 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 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283895 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 13 0.28 16 0.28 2 -0.68 22 0.28 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 62 0.4 66 0.4 67 0.4 70 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 7 8 12 17 18 rings 6 11 14 20 22 25 26 rings 6 7 8 9 10 13 15 rings 6 9 10 11 14 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A03700000001 > <PUBCHEM_MMFF94_ENERGY> 111.2565 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.382 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18272940436351003200 10675989 125 16825292326615086013 10906281 52 18340497733301312830 11089746 13 11095882661913445178 12166972 35 17749112218668393340 12236239 1 17821444643420936748 12422481 6 17846499248688990524 12596602 18 17530679897040739816 12633257 1 17418092161182717513 12788726 201 17845087373112390576 13140716 1 18196649820507738467 13224815 77 18334291011479072397 13583140 156 18114450181339709901 13782708 43 16515674516983514370 13914758 101 13110971898873296464 14341114 176 18342176635284018378 14787075 74 18259981570446077104 14849402 71 18264774440316437472 14856354 85 18336549407972712543 14955137 171 18201721773447779608 15183329 4 17346596357847391950 15209289 33 18333726931659270787 15537594 2 18272083886127126358 15685185 35 17317061452997400596 16110190 28 18271806868930790828 17349148 13 17530683203685386154 18608769 82 18334298703423082570 18769570 83 14189581835884761115 18927931 339 18410288125393082687 21150785 3 16081091498138174114 21267235 1 18411697729459705399 23402539 116 18130213930601146508 23522609 53 18263669357920990868 23559900 14 18058713815108710760 23569943 247 17773596019079263142 24771293 8 17986655169431698944 2838139 119 13110964223366299827 335352 9 18412256230043416157 350125 39 18410012152164242672 392239 28 18335993059937595099 5104073 3 18342166821278797705 5265222 85 18341615975434311454 59755656 215 18059856134553589390 7226269 152 17346881147889853377 9896288 288 18129390310915051169 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 15.19 2.27 1.6 19.97 0.45 -0.35 -3.3 2.59 -1.58 0.25 -1.33 -0.31 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1223.976 > <PUBCHEM_SHAPE_VOLUME> 325.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000437 (3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)
