@MOLECULE (1alpha,3alpha,5beta,7alpha)-1,3,7-trihydroxycholan-24-oic acid 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5562 -2.7106 -0.3738 O.3 1 UNL1111111111 -0.5623 2 O 3.6461 2.6909 0.8000 O.3 1 UNL1111111111 -0.5670 3 O 4.8303 -1.3779 2.9411 O.3 1 UNL1111111111 -0.5682 4 O -6.8046 -1.1790 2.3059 O.3 1 UNL1111111111 -0.5769 5 O -7.5205 -0.5908 0.2811 O.2 1 UNL1111111111 -0.5114 6 C -0.2896 -0.6597 -0.7885 C.3 1 UNL1111111111 -0.1295 7 C 1.1641 -0.4559 -1.2077 C.3 1 UNL1111111111 -0.1916 8 C -1.0409 0.6973 -0.6458 C.3 1 UNL1111111111 0.0674 9 C 1.8822 0.3595 -0.1026 C.3 1 UNL1111111111 -0.1116 10 C 3.3567 0.6000 -0.5089 C.3 1 UNL1111111111 -0.0074 11 C -2.4886 0.1844 -0.3745 C.3 1 UNL1111111111 -0.1395 12 C 4.0763 -0.7756 -0.6502 C.3 1 UNL1111111111 -0.1125 13 C -0.3697 1.4389 0.5162 C.3 1 UNL1111111111 -0.2989 14 C 1.1244 1.6613 0.2205 C.3 1 UNL1111111111 -0.2848 15 C 1.8414 -1.8205 -1.4270 C.3 1 UNL1111111111 0.1532 16 C -1.1954 -1.4852 -1.7123 C.3 1 UNL1111111111 -0.2819 17 C -2.6250 -1.0344 -1.3346 C.3 1 UNL1111111111 -0.2761 18 C 3.3562 -1.6973 -1.6470 C.3 1 UNL1111111111 -0.3471 19 C 4.1781 1.4073 0.5385 C.3 1 UNL1111111111 0.1460 20 C -0.9985 1.5501 -1.9187 C.3 1 UNL1111111111 -0.4587 21 C 4.2420 -1.4969 0.6970 C.3 1 UNL1111111111 -0.3149 22 C -3.6279 1.1974 -0.5772 C.3 1 UNL1111111111 -0.0924 23 C 3.4658 1.3640 -1.8392 C.3 1 UNL1111111111 -0.4665 24 C 4.2322 0.7267 1.9073 C.3 1 UNL1111111111 -0.3756 25 C 4.9384 -0.6212 1.7457 C.3 1 UNL1111111111 0.1647 26 C -5.0120 0.5326 -0.4166 C.3 1 UNL1111111111 -0.2714 27 C -3.5056 2.3841 0.3864 C.3 1 UNL1111111111 -0.4539 28 C -5.2241 -0.1013 0.9598 C.3 1 UNL1111111111 -0.3404 29 C -6.6205 -0.6164 1.0777 C.2 1 UNL1111111111 0.6458 30 H -0.2836 -1.1682 0.2109 H 1 UNL1111111111 0.1493 31 H 1.1999 0.1064 -2.1689 H 1 UNL1111111111 0.1468 32 H 1.8781 -0.2550 0.8328 H 1 UNL1111111111 0.1397 33 H -2.5250 -0.1788 0.6786 H 1 UNL1111111111 0.1342 34 H 5.1018 -0.5776 -1.0556 H 1 UNL1111111111 0.1340 35 H -0.4878 0.8678 1.4553 H 1 UNL1111111111 0.1388 36 H -0.8544 2.4149 0.6950 H 1 UNL1111111111 0.1395 37 H 1.2318 2.3834 -0.6070 H 1 UNL1111111111 0.1325 38 H 1.5867 2.1422 1.1092 H 1 UNL1111111111 0.1633 39 H 1.3680 -2.3525 -2.2888 H 1 UNL1111111111 0.1371 40 H -1.0501 -2.5660 -1.5557 H 1 UNL1111111111 0.1471 41 H -0.9799 -1.2865 -2.7726 H 1 UNL1111111111 0.1308 42 H -3.1917 -0.7651 -2.2390 H 1 UNL1111111111 0.1343 43 H -3.1800 -1.8495 -0.8468 H 1 UNL1111111111 0.1339 44 H 3.5402 -1.3417 -2.6785 H 1 UNL1111111111 0.1447 45 H 3.8004 -2.7131 -1.6010 H 1 UNL1111111111 0.1595 46 H 5.2124 1.5731 0.1480 H 1 UNL1111111111 0.1130 47 H 0.0277 1.7574 -2.2382 H 1 UNL1111111111 0.1431 48 H -1.5014 1.0482 -2.7523 H 1 UNL1111111111 0.1471 49 H -1.4881 2.5171 -1.7631 H 1 UNL1111111111 0.1425 50 H 3.2629 -1.8224 1.1086 H 1 UNL1111111111 0.1536 51 H 4.8162 -2.4348 0.5613 H 1 UNL1111111111 0.1585 52 H -3.5754 1.5898 -1.6241 H 1 UNL1111111111 0.1377 53 H 4.5076 1.5803 -2.0995 H 1 UNL1111111111 0.1448 54 H 3.0438 0.7900 -2.6728 H 1 UNL1111111111 0.1561 55 H 2.9212 2.3139 -1.8083 H 1 UNL1111111111 0.1429 56 H 3.2137 0.5946 2.3212 H 1 UNL1111111111 0.1735 57 H 4.7557 1.3787 2.6308 H 1 UNL1111111111 0.1592 58 H 6.0210 -0.4947 1.5254 H 1 UNL1111111111 0.1148 59 H 1.9338 -2.3926 0.4757 H 1 UNL1111111111 0.3159 60 H -5.8023 1.2883 -0.6064 H 1 UNL1111111111 0.1522 61 H -5.1578 -0.2314 -1.2062 H 1 UNL1111111111 0.1506 62 H -3.3254 2.0576 1.4157 H 1 UNL1111111111 0.1444 63 H -2.6761 3.0416 0.1014 H 1 UNL1111111111 0.1445 64 H -4.4146 2.9957 0.3842 H 1 UNL1111111111 0.1448 65 H 3.4422 3.1633 -0.0298 H 1 UNL1111111111 0.3179 66 H 5.0904 -0.8510 3.7181 H 1 UNL1111111111 0.3175 67 H -4.5005 -0.9288 1.1345 H 1 UNL1111111111 0.1846 68 H -5.0227 0.6322 1.7716 H 1 UNL1111111111 0.1836 69 H -7.7124 -1.5407 2.4453 H 1 UNL1111111111 0.3547 @BOND 1 1 15 1 2 1 59 1 3 2 19 1 4 2 65 1 5 3 25 1 6 3 66 1 7 4 29 1 8 4 69 1 9 5 29 2 10 6 7 1 11 6 8 1 12 6 16 1 13 6 30 1 14 7 9 1 15 7 15 1 16 7 31 1 17 8 11 1 18 8 13 1 19 8 20 1 20 9 10 1 21 9 14 1 22 9 32 1 23 10 12 1 24 10 19 1 25 10 23 1 26 11 17 1 27 11 22 1 28 11 33 1 29 12 18 1 30 12 21 1 31 12 34 1 32 13 14 1 33 13 35 1 34 13 36 1 35 14 37 1 36 14 38 1 37 15 18 1 38 15 39 1 39 16 17 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 19 24 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 25 1 52 21 50 1 53 21 51 1 54 22 26 1 55 22 27 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 25 1 61 24 56 1 62 24 57 1 63 25 58 1 64 26 28 1 65 26 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 27 64 1 70 28 29 1 71 28 67 1 72 28 68 1