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Showing structure for BMDB0000932 (Tauro-b-muricholic acid)
168408 -OEChem-03232313023D 80 83 0 1 0 0 0 0 0999 V2000 -6.3209 2.8827 -0.0915 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 0.0375 2.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 2.5119 2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 3.4289 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 -1.7975 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 3.8109 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6667 3.4900 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 2.5208 0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 -0.0376 -1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -1.0426 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2967 -0.1692 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6027 -2.1329 0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4011 -1.0621 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6181 -0.2441 -0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9024 -1.7615 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1411 0.7985 0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2969 -2.1082 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.1174 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.7869 1.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0343 -0.2072 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 1.6468 1.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2426 -1.0974 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.5108 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -3.5224 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 1.6949 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -2.8961 -0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7517 -1.2623 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.3732 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.3559 -1.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3224 -2.5705 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.2286 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 -1.3792 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 -1.1215 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1969 0.4315 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 1.4772 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -1.5404 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.4444 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.6618 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.9754 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 0.2533 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -2.9653 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 -1.2156 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.0121 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -3.1113 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.4385 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 0.7069 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.0900 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 2.2846 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -1.8329 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.4918 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -0.1912 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 1.1514 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -3.6252 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -4.3342 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -3.6894 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 1.0845 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 2.4671 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -3.8018 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -1.8330 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 -1.9791 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -0.7863 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.7249 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 1.9193 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 2.8027 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -0.5333 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -2.4149 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -3.4541 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -3.8247 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -3.8419 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -2.3357 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 3.0491 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 3.8515 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -0.4598 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -1.5593 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.4613 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4700 0.8426 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 -0.4203 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 1.8303 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1029 1.0656 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6900 3.5152 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 65 1 0 0 0 0 3 21 1 0 0 0 0 3 71 1 0 0 0 0 4 29 1 0 0 0 0 4 72 1 0 0 0 0 5 33 2 0 0 0 0 6 80 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 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 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 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 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 168408 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 19 219 78 198 73 171 158 139 81 70 86 229 115 181 212 88 145 20 120 187 152 105 53 43 150 169 202 45 222 174 47 76 189 175 123 195 87 17 109 184 95 61 133 75 149 90 77 126 226 67 59 205 29 127 100 10 177 71 92 142 124 102 217 176 63 79 157 62 82 36 57 66 12 103 211 140 117 223 138 9 196 118 33 60 96 68 220 132 116 80 228 40 91 64 148 125 141 194 110 185 146 34 55 160 188 28 156 208 30 210 182 122 41 164 153 108 48 162 11 143 74 84 94 215 130 99 14 93 89 199 135 98 190 46 178 21 69 200 218 131 32 204 170 106 101 192 207 38 167 224 227 26 159 155 173 7 97 166 147 37 65 121 50 24 52 161 27 15 119 216 172 114 13 22 42 58 111 165 191 129 221 18 72 168 154 107 179 31 128 8 54 35 225 49 206 193 201 151 104 134 203 213 2 39 137 5 51 23 16 197 180 136 25 112 1 83 56 209 6 44 183 163 214 113 85 4 186 144 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.38 19 0.28 2 -0.68 21 0.28 29 0.28 3 -0.68 32 0.06 33 0.57 34 0.3 35 0.11 4 -0.68 5 -0.57 6 -0.68 65 0.4 7 -0.65 71 0.4 72 0.4 75 0.37 8 -0.65 80 0.5 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 6 7 8 anion 5 10 12 15 20 22 rings 6 10 11 12 13 17 18 rings 6 11 13 14 16 19 21 rings 6 14 16 23 25 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000291D800000003 > <PUBCHEM_MMFF94_ENERGY> 110.5331 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.467 > <PUBCHEM_SHAPE_FINGERPRINT> 10190206 1 17845947276535230944 10556698 54 17845352424303602737 11181472 205 18260267482799685900 11475781 23 17917703608956214176 11796584 16 9871478603929998495 1200032 147 17821738247395821454 13627167 48 17988372473080598353 13782708 43 10663826260627797663 13944108 23 17983015540486305097 14211702 104 9367337150837561181 14294032 229 18114173108304187948 14347329 18 18341885269820701275 14400156 266 17914059699253844074 14664723 55 18411142399126485573 15082195 135 18272093790063248176 15183329 4 16487260988737563775 15475509 35 10159710070886690270 15510800 12 7997976769344208449 15684393 108 13110096769623379297 15721738 15 17703518700963574118 16728433 281 18342468036052561057 16992727 255 18342178847308473689 1979834 28 13984649374612286354 20058555 10 18409448060298108133 20691028 202 18409446960680647573 20715895 44 18335704979222074550 21033648 29 18189612916320801602 21223535 225 18201145637490962085 21424621 283 18259706700923858979 22122407 14 17677341639550543281 22393880 68 17273134820267826606 23559900 14 16843609520845593026 23569914 152 17271464395510671422 2748736 6 18334850611368481173 2838139 119 18271799142617220887 3918712 181 18334568054150384301 392239 28 15430318087523578631 4058900 60 18336268955615320035 44249763 50 17845360227546554983 465052 167 8790615792804018478 50009960 94 9871183865408261597 5104073 3 15069175822510490602 5718773 13 9583512115016167071 5911458 16 18040437728214974005 59682541 52 16630531742929246102 > <PUBCHEM_SHAPE_MULTIPOLES> 678.07 20.26 4.48 1.95 27.23 1.61 -0.25 21.55 5.88 4.68 0.59 -2.5 0.55 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1397.808 > <PUBCHEM_SHAPE_VOLUME> 392.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000932 (Tauro-b-muricholic acid)
