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Showing structure for BMDB0000889 (Tauroursocholic acid)
21252258 -OEChem-03232312533D 80 83 0 1 0 0 0 0 0999 V2000 -6.3250 -2.8338 -0.0027 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 0.8012 1.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.1639 -2.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -3.6623 0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 1.8487 -0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 -3.7151 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -3.4628 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -2.5016 -0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 0.0481 0.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 2.0031 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2672 0.9312 -1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4059 0.0311 -0.7894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5344 0.8917 -0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7542 0.0394 0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7825 1.6653 -0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4803 1.9539 1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0020 1.9363 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 -0.9659 -0.7213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0355 0.1254 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.9004 -1.8847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1474 1.0424 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -1.7813 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.7579 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 3.4044 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 2.8167 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3524 -1.9127 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 1.0283 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -1.6534 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -2.6104 1.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1789 2.5398 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 3.1085 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 1.3453 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 1.1356 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1279 -0.3807 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3234 -1.3943 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.4514 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.6182 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 1.4929 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 0.8609 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 2.8223 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.7960 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.9290 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.3810 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.7912 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -0.1639 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -1.5417 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 1.7982 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 0.4613 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -2.4589 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -2.4070 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -0.0813 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -1.3827 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 4.2082 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 3.5553 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 3.5385 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 3.7302 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -2.6657 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -1.3351 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 1.6405 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 1.7085 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 0.5232 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.0294 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -2.2222 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 -3.0846 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.8428 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 2.4143 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 3.4339 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -0.8042 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 3.7369 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 3.6714 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.1993 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -4.1105 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 0.4165 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 1.4966 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 -0.4832 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 -0.8084 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7628 0.4936 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3687 -1.7181 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -0.9655 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 -3.4029 -2.1318 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 16 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 68 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 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 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 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 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 21 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 30 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 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 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 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> 21252258 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 55 45 108 25 90 11 81 75 85 15 78 49 61 63 65 105 72 38 80 62 57 48 95 51 100 8 96 7 107 31 66 35 102 67 59 71 53 79 23 87 83 73 43 9 17 29 22 24 74 94 69 26 93 88 110 89 64 58 5 54 98 46 21 101 16 111 27 40 56 33 60 41 1 104 34 47 109 20 91 14 50 97 52 32 37 82 18 19 76 68 70 103 13 4 10 106 12 36 44 84 6 42 39 99 86 77 30 92 28 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.38 16 0.28 2 -0.68 20 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 68 0.4 7 -0.65 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 11 15 19 21 rings 6 10 11 12 13 16 17 rings 6 12 13 14 18 20 22 rings 6 14 18 23 26 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> 014448A200000002 > <PUBCHEM_MMFF94_ENERGY> 110.1138 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.457 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 18196952156151200687 10190206 1 12396581788968135430 10939801 23 18270682103222212942 11135609 12 18341328993988209053 11136131 41 17622153990489727225 11796584 16 18410010992987523865 11963148 33 18052535766646075463 12422481 6 17561359578132102492 12975358 362 10951233159123234475 1361 4 18410572873050606754 13627167 48 11025810755858353311 13782708 43 18409163290474800281 13947930 73 18273210924332054439 14068700 675 18408608045967274585 14211702 104 18411140272922273979 14664723 55 8430051879835243547 15183329 4 15140686860474810601 15352257 5 18413389847863824051 15475509 35 18336542721135335602 15510800 12 18202287965905980031 15684393 108 17459766998182738511 15728490 51 18410853300255731072 16992727 255 8142088666979561663 1979834 28 16845289394129126212 20028762 73 18413110567341686343 20775438 99 17532380961482161776 21223535 225 14635139080787768157 21424621 283 10952048966068282165 21781051 124 17846789486126927406 22122407 14 12319154257317684847 23569914 152 12903476410548646296 24983565 74 18045206155526673858 25222932 49 18334571352621307626 255183 313 16702014297292550095 2747138 104 17775287127864652472 2748736 6 9943528479779229347 2838139 119 7853567981346186393 3388396 114 8641348284360216435 397830 11 18272643562904141488 439807 62 18408042918728677939 465052 167 18341611469808421864 50009960 94 18264468693962157083 5104073 3 18060142054937970289 5718773 13 18409728482970524579 > <PUBCHEM_SHAPE_MULTIPOLES> 678.07 20.09 4.31 1.89 25.83 1.88 -0.37 21.85 4.8 4.3 0.68 -1.99 0.29 -1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1397.71 > <PUBCHEM_SHAPE_VOLUME> 391.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000889 (Tauroursocholic acid)
