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Showing structure for BMDB0011637 (Taurohyocholate)
131750644 -OEChem-03232317053D 80 83 0 1 0 0 0 0 0999 V2000 7.6690 -1.1567 0.7395 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -1.3190 -1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -3.7007 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 -0.9900 -2.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -1.1123 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -2.2298 1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.0631 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 -0.9180 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -0.3310 -1.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 0.8173 -0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8156 -0.1916 0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7248 2.1509 0.6926 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2389 0.4231 0.6477 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2696 -0.6051 1.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1088 3.0639 -0.2534 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2770 -1.9224 0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1509 2.7347 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 1.7460 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -1.5282 -0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9601 1.2617 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -2.5088 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3470 2.6590 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7199 -0.0366 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 1.9824 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -1.7532 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 2.9223 -0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9026 -0.9466 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 0.1327 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -1.1897 -0.7864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0345 1.4538 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 3.8704 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 1.2736 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -0.1887 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -1.6146 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -2.1858 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.2403 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -0.4421 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 0.6852 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 4.1167 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 -2.6721 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 3.0761 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 3.6292 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 1.5560 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 2.2415 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.9858 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 1.3087 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 0.5680 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -2.8130 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 2.6762 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 3.3556 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.9155 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 -0.7216 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 1.4728 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.4036 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 2.9624 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -1.0938 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -2.7172 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 3.2301 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -1.2719 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -1.7546 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -0.0882 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4076 0.4965 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 0.9029 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0432 -1.9070 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 -2.1899 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 1.0129 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.8459 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 4.8667 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 4.0049 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 3.5194 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 -4.3118 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -1.8526 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 1.7146 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 1.7628 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.4994 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 -1.4687 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -2.3089 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 -2.3166 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -3.1590 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 -2.9776 1.4726 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> 131750644 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 39 4 46 58 59 7 66 26 29 28 47 73 48 18 12 41 21 57 6 63 70 23 37 55 25 15 52 53 14 38 61 75 43 8 35 30 44 13 36 72 22 3 33 16 1 9 45 19 40 24 71 31 49 51 56 11 20 34 65 10 64 68 32 50 54 62 67 74 60 27 5 69 42 > <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> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 07DA5AF400000002 > <PUBCHEM_MMFF94_ENERGY> 119.7045 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.565 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 18341888597656029166 10622 236 17843394344154593519 10674148 151 14562526276195675686 10930396 42 18271227370927327474 10939801 23 18341615967145160902 11135609 12 18408316710072595852 11135926 11 18050300446179501508 11456790 92 18200892750918659651 12107183 9 18341068358155849945 12760667 363 18412547599986161143 14068700 675 18343586243587969472 14117953 113 18411416206795594150 14257110 125 9799692589147365558 14705955 166 16988567840411914272 15420108 30 17837224679711037545 15513586 35 14115220791589701218 16110190 28 18343308072078977710 17349148 13 17201940313203770877 17492 89 18049732016253628171 17899979 19 18261106361624122862 18393751 57 12823298996085834588 18603816 31 18130776898188586015 19841028 212 18267586995112467723 21033648 29 13757534222429086161 23559900 14 18268711787086247857 32027 91 18260834851045093408 3383291 50 18341899588820295955 397830 11 17775000168747409440 4098825 35 14056992802638662122 4280585 95 18408885135296468466 5080951 261 18263070034057779532 > <PUBCHEM_SHAPE_MULTIPOLES> 678.07 19.65 3.91 1.85 35.83 1.76 0.49 -18.46 2.18 1.13 -0.55 -1 -0.02 -1.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1399.969 > <PUBCHEM_SHAPE_VOLUME> 392 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011637 (Taurohyocholate)
