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Showing structure for BMDB0000404 (2b,3a,7a-Trihydroxy-5b-cholanoic acid)
5283847 -OEChem-03232313093D 69 72 0 1 0 0 0 0 0999 V2000 -1.4657 -0.5945 -2.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 2.7688 1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 2.7478 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 2.5898 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3592 0.6073 -0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -0.9436 -0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0063 -1.3487 -0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2025 -0.7365 0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7408 -0.2187 0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2623 -0.5594 0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6172 -0.4174 0.2924 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9448 -0.8218 -0.6853 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5190 0.4260 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 0.1618 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.6507 -1.6685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3930 -1.8694 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.4362 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 -1.8932 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 0.5829 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.9873 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 0.4679 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -0.4431 1.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4295 -1.8142 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 1.8544 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8891 1.5533 -0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0970 -0.1494 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 0.5468 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 1.1838 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 1.3934 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 0.0172 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -2.2756 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.6822 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 0.5818 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 -1.2187 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 1.3558 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 0.6122 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -0.6206 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 1.0726 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -2.5498 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -1.7673 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.9205 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -2.3182 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -0.9811 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.8685 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 -1.9688 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.8232 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 0.2275 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -2.3527 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -2.8252 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -1.7767 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 0.8835 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 0.2391 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -1.4413 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -2.0910 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -2.6922 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -1.6328 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 2.3443 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 1.2619 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -0.8412 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -0.1550 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 -0.9650 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.5000 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 0.1233 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.7734 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.9597 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 2.5407 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 1.2287 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 2.0155 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 2.7342 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 59 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 22 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 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 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283847 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 9 5 7 6 1 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 15 0.28 2 -0.68 24 0.28 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 65 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 8 11 16 17 rings 6 10 12 19 21 24 25 rings 6 6 7 8 9 13 14 rings 6 7 9 10 12 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 0050A00700000003 > <PUBCHEM_MMFF94_ENERGY> 102.1744 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.234 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 12902087770919118504 10498660 4 17561072605655372395 10670039 82 18131917057244412864 11578080 2 18270689653648034519 11796584 16 10735614470216904672 1200032 147 17772770294266763961 12422481 6 14996561729322739931 12596602 18 17385725789771596384 12633257 1 17168145607405050343 12892183 10 14490457674309574562 12954195 1 16056337054621893178 13140716 1 13768796558264952443 13583140 156 18335696127194238091 13690498 29 17344903246609743486 13782708 43 11815901150314225532 14211702 104 9439411246093114476 14251751 18 10807935968446703188 14931854 50 16988267687213750181 15183329 4 16917076564278118438 15188451 53 8142077646330844041 15575132 122 18340771528602601108 17349148 13 9367060116382228954 17492 54 17631717272139674101 17780758 139 11025792107004312943 19377110 9 15647062581065195106 19958102 18 16702034062932603460 20567600 247 12319741349994310452 21267235 1 16844732065776568895 21637258 2 11312056526633053720 21709351 56 17846776343004813504 21756936 100 18261674887130500466 22122407 14 17968104161496845172 22393880 68 17060327552756309366 23379529 103 13971958875697292901 23559900 14 16200429208972938898 23569914 152 15047817534211066540 23569914 2 17757788494893869572 2838139 119 18187648059309510804 392239 28 13623534566866516420 4058900 60 18341898454822270910 4258327 124 18334573551813739053 5104073 3 13985204567770433216 57724786 102 18123754158349453689 59755656 520 16343432773434168143 633830 44 18260824887143323514 6608658 132 18272093760210097512 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 14.23 2.42 2.22 17.87 0.67 0.06 10.2 -5.93 -2.09 -0.72 0.12 0.17 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.744 > <PUBCHEM_SHAPE_VOLUME> 318.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000404 (2b,3a,7a-Trihydroxy-5b-cholanoic acid)
