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Showing structure for BMDB0000377 (3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid)
5283902 -OEChem-03232311463D 70 73 0 1 0 0 0 0 0999 V2000 -1.5730 2.6177 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.9005 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -2.5907 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 0.0483 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6564 0.8978 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -1.0290 -1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 0.1933 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2960 -0.9224 0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0943 -0.7340 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6733 0.6452 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0856 0.9246 -0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5647 -0.3609 0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7316 1.5047 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8642 -0.4198 -0.7179 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6587 1.8061 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.8865 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0554 -2.2114 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.8865 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -1.4473 0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8766 1.8564 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 0.3262 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -0.2282 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 0.2182 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9336 1.6369 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 2.0267 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 0.6844 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0450 -0.4836 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 1.7346 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 0.0846 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8428 -0.1050 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.9014 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -0.7500 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 0.5680 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.2139 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 1.4270 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -0.8434 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.7089 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 2.0802 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.3523 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -3.0584 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -2.4797 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -2.2006 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -2.4407 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -0.9949 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 1.4648 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 2.8490 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.5012 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.5751 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 1.1606 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -1.2017 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5318 0.1978 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 0.0354 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 1.7215 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 1.0877 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.6575 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 2.5713 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 2.6420 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 0.8416 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 3.4025 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -2.5396 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 -1.5561 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -0.3928 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 2.0222 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 2.2498 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 2.1441 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -3.2041 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 0.6517 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1700 -0.4690 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 1.1303 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9198 0.7835 -1.9125 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 60 1 0 0 0 0 3 19 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 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 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 61 1 0 0 0 0 27 62 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> 5283902 > <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 19 0.28 2 -0.68 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 60 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> 0050A03E00000001 > <PUBCHEM_MMFF94_ENERGY> 125.7682 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.374 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187644752100290400 10411042 1 17906456520313043446 10906281 52 18339941379853500131 11089746 13 17917715733611824329 11578080 2 13191493636364059316 11719270 70 18409165510988853114 12011746 2 18410015442409546961 12236239 1 17632582638913395499 12516196 113 18060138751844200153 12596602 18 17060344011123631731 12788726 201 17417542310452379377 12838862 33 18339349851651869392 13140716 1 18122630714974344840 13224815 77 18409450306497068192 13533116 47 18412265000029017602 14117953 113 18333455343786881996 14787075 74 18343303656783915419 15131766 46 16228320623329130828 15142383 8 17022896856984359492 15183329 4 18131069334127043975 15196674 1 18338241457377357312 17492 89 18125725578429917174 17857418 61 18342176661649914467 1813 80 16877951529308714884 19319366 153 18408318891251668778 20028762 73 18200592492974809959 20511986 3 18339633538019785703 20715895 44 18333733541376413028 21033648 29 17313100827055211327 21150785 3 15913328017871421129 21267235 1 18338527344071698114 21279426 13 18264208011449445445 21792934 111 18337380544083620056 21859007 373 17386273295444192295 22149856 69 18269016257723602275 23559900 14 18340485681459745273 24771293 8 18202566202282729312 255183 451 17771356270933105254 3004659 81 18260553320481591016 335352 9 18411987966776238134 34797466 226 16200156516507983401 34934 24 18340770437306166498 350125 39 18336272249464150472 3545911 37 18335425672971421144 3633792 109 18411135797677309729 4073 2 18041849526682662322 4340502 62 18410862074515051686 5104073 3 18264500507095895569 59755656 215 18408046199830510494 6004065 56 18058444473166476889 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 16.27 2.5 1.15 15.86 0.61 -0.28 -2.27 -0.94 -1.75 0.07 0.27 -0.15 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1225.397 > <PUBCHEM_SHAPE_VOLUME> 324.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000377 (3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid)
