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Showing structure for BMDB0000361 (3b,7a-Dihydroxy-5b-cholanoic acid)
164673 -OEChem-03232312083D 68 71 0 1 0 0 0 0 0999 V2000 2.2176 -2.3882 1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 0.8902 0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 1.3594 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 -0.6564 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -1.0375 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1182 0.1126 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2014 -0.9122 -0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8758 0.4389 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2642 0.6434 -0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3380 -0.3590 0.6898 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1907 -0.5789 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4760 1.4167 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.6442 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -2.1197 -0.3016 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9819 -2.2928 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -1.8814 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -1.9253 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 1.9463 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 0.2384 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 0.3393 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7237 -0.5843 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.7734 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 1.9266 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.7308 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7774 -0.2732 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 1.8476 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 0.4172 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6711 0.2839 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -0.9950 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.8950 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 0.3667 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.2280 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -0.5034 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 1.3943 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 2.3040 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 1.8971 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 2.5299 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -3.0152 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -3.1458 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -2.5922 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -2.1425 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 -2.4212 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -2.0088 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -2.7445 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 2.8228 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 2.1172 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.3744 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -0.6454 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 1.1013 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 0.1879 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -0.7918 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -1.3965 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 0.8379 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -0.0740 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.6808 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 2.8557 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 1.9124 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 0.6949 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 -1.3373 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 -0.2159 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.8211 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 2.0736 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 2.3272 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 2.3656 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 0.8936 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8605 -0.0727 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 1.4657 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7749 1.2817 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 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 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 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 38 1 0 0 0 0 15 16 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 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 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 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 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 24 58 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 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164673 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 14 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 61 0.4 65 0.4 68 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 15 16 rings 6 5 6 7 8 12 13 rings 6 7 8 9 11 14 17 rings 6 9 11 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 0002834100000001 > <PUBCHEM_MMFF94_ENERGY> 99.4879 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.077 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259982704243954040 11089746 13 18131353024626488409 11796584 16 15068632581945810312 12236239 1 17632578228193043999 12422481 6 17675924309233121471 12596602 18 17418377974012996483 12633257 1 17168145684767235306 12838862 33 18339066164719554512 13140716 1 18193840568383212432 13224815 77 18410577331585232502 13533116 47 18201164247847960430 14178342 30 18337957908459054070 14294032 229 13696969742053729175 14787075 74 18130790049383246411 15131766 46 16445900784157419460 15142383 8 16950275209139020444 15183329 4 18410860958461929789 17980427 23 18191019209215169860 1813 80 16877671174785634077 18335252 98 15339121277616881973 20157964 124 18343022172958982359 20511986 3 18342446054799530831 20715895 44 18408040718993194393 21033648 29 17822291254600218397 21150785 3 15841549695734684465 21452121 103 18343586214097834618 21792934 111 18264199232303982633 21859007 373 17677036942060119365 22149856 69 18268454403124127851 22182313 1 18041552534025618726 22224240 67 18343294903767290192 23522609 53 8573872488309011615 23559900 14 18267889266420637230 24771293 8 18202283623478382937 3004659 81 18040444286782612852 335352 9 18411986854152998134 3472631 163 17703789271165570808 34797466 226 16702028582105992033 34934 24 18271807955662966382 350125 39 18334303045945845782 3633792 109 18341892936258248305 4072396 5 18335135401806749394 4093350 32 17059787636643690991 42630746 31 18412827975704516394 4340502 62 18411983563363815751 465052 167 16515691061018008136 5104073 3 18265626398676534697 513532 50 17703520913271976062 59755656 215 18334859398317745334 6004065 56 18200869686564815321 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 15.44 2.24 1.39 17.88 0.63 -0.41 -5.18 1.92 -1.34 0.19 -0.65 -0.18 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.1 > <PUBCHEM_SHAPE_VOLUME> 310.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000361 (3b,7a-Dihydroxy-5b-cholanoic acid)
