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Showing structure for CHEM034862: 1,3,7,12-Tetrahydroxycholan-24-oic acid
194158 -OEChem-03232313353D 70 73 0 1 0 0 0 0 0999 V2000 -0.6658 0.2213 -1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 1.9736 1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -1.2942 -1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 2.9436 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 2.5914 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4025 0.9186 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -1.0626 0.1547 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4381 -0.0359 1.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0504 -0.3599 1.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7670 -0.4063 -0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3071 -0.7564 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6024 -0.4810 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5049 -1.0424 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9758 0.2803 0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0086 -1.3192 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.6158 2.2369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3365 0.0596 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.1254 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 0.3708 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 -0.7214 -1.3808 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1291 -2.5139 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 1.6780 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -1.3656 -0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4972 -2.1863 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 0.6808 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 1.6418 -1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0865 -0.6694 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -1.7226 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 0.7056 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 1.3815 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9486 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -1.3487 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.6073 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 0.4664 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.7993 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.0677 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -1.1661 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -2.3719 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 0.4907 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 1.0217 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -0.7260 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -0.9156 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 0.7939 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.5627 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 1.1662 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.3542 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -3.2157 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -2.8815 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -2.6119 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 2.1678 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 2.3369 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -2.3028 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -2.9526 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -2.3824 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -2.3541 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 1.0702 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.6434 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 1.3609 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 0.3163 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 2.1903 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -1.3149 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 -0.5754 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -0.8650 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -2.5308 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -2.1202 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -0.8073 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 3.2119 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 1.3892 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 0.6106 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 3.0343 -0.8976 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 20 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 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> 194158 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 16 15 27 20 6 13 30 5 26 32 9 23 18 19 1 24 31 4 25 14 12 8 7 17 2 10 22 28 11 29 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 13 0.28 16 0.28 2 -0.68 20 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 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> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002F66E00000003 > <PUBCHEM_MMFF94_ENERGY> 112.6269 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12829493666319123503 10554248 39 18268413673601399095 10674148 151 16878236281936543462 10693767 8 15554449557074540901 11578080 2 18115594879917233444 11954058 11 11311791570169661428 12011746 2 17632864139311763234 12236239 1 17240483577287856131 12422481 6 12901808550188275754 12596602 18 16950284001507144929 12633257 1 12324519900194538936 12892183 10 12829479312844569971 13140716 1 13623802886859338824 13224815 77 17561089141664609634 13533116 47 16515677806364018890 13782708 43 10231754492402709405 14931854 50 17417829373909606676 15183329 4 17418090993315343577 15238133 3 18337378422828822192 15840311 113 17822009766807353349 17349148 13 13901638470938343663 17492 54 17702962442938029148 18222031 100 14908184157160606626 19377110 9 12973606655450669499 1979834 28 14345792729828883155 19958102 18 17561361743460380729 20775438 99 14835249174260846453 21033648 29 18336542811134456921 21279426 13 17346594188667374519 21521239 73 15410602693360534621 21637258 2 10735877257954388793 21641784 216 17560810896588182985 21792934 111 14707469392448446607 22149856 69 14057003751169877645 2215653 11 16559034900042880301 22393880 68 17346308362693685863 23559900 14 16773513373277215018 23569914 152 15478473153746812053 23569914 2 17611137815761112237 29717793 49 14979956969455643729 3004659 81 18202002097352064626 34797466 226 18336840791401674863 34934 24 16153712067419656162 3680242 22 14562806690257603756 392239 28 14923939102356693525 4093350 32 17894915096324928738 5104073 3 15430037694514649497 59682541 52 17060053693152299373 633830 44 18113328713475334243 960060 61 17918000507360638888 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 14.1 2.25 2.2 17.52 0.02 0.74 3.56 9.04 -0.62 -0.14 -1.11 0.73 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1222.865 > <PUBCHEM_SHAPE_VOLUME> 324.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034862: 1,3,7,12-Tetrahydroxycholan-24-oic acid
