@MOLECULE (5beta,7alpha,12beta)-7,12-dihydroxy-3-oxocholan-24-oic acid 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1785 2.2006 1.0662 O.3 1 UNL1111111111 -0.5695 2 O 2.5401 -2.4109 0.5377 O.3 1 UNL1111111111 -0.5670 3 O 6.6263 0.6687 1.1100 O.2 1 UNL1111111111 -0.4706 4 O -7.2864 1.3881 -1.1226 O.3 1 UNL1111111111 -0.5773 5 O -6.2796 -0.4755 -1.8042 O.2 1 UNL1111111111 -0.5142 6 C -0.9671 -0.0601 0.3998 C.3 1 UNL1111111111 0.0290 7 C 0.0881 -1.2033 0.3217 C.3 1 UNL1111111111 -0.1426 8 C 1.2186 -0.8493 -0.6412 C.3 1 UNL1111111111 -0.1533 9 C 1.9507 0.3966 -0.0801 C.3 1 UNL1111111111 -0.1155 10 C 3.1127 0.8057 -1.0208 C.3 1 UNL1111111111 0.0615 11 C -2.0298 -0.7344 1.3168 C.3 1 UNL1111111111 -0.1271 12 C -0.2377 1.1381 1.0320 C.3 1 UNL1111111111 0.1337 13 C 0.9743 1.5589 0.1763 C.3 1 UNL1111111111 -0.3522 14 C -0.7622 -2.4491 0.0330 C.3 1 UNL1111111111 -0.2758 15 C 4.1228 -0.3712 -1.1366 C.3 1 UNL1111111111 -0.0853 16 C 2.1905 -2.0316 -0.7849 C.3 1 UNL1111111111 0.1522 17 C -2.0770 -2.2024 0.8141 C.3 1 UNL1111111111 -0.2783 18 C 3.4357 -1.6657 -1.6036 C.3 1 UNL1111111111 -0.3496 19 C 3.8722 2.0493 -0.4954 C.3 1 UNL1111111111 -0.2819 20 C -1.5451 0.3370 -0.9571 C.3 1 UNL1111111111 -0.4421 21 C -3.3815 -0.0047 1.4219 C.3 1 UNL1111111111 -0.0945 22 C 2.6027 1.1700 -2.4277 C.3 1 UNL1111111111 -0.4679 23 C 4.8748 -0.6318 0.1783 C.3 1 UNL1111111111 -0.4103 24 C 4.5618 1.8138 0.8467 C.3 1 UNL1111111111 -0.3835 25 C 5.4801 0.6237 0.7393 C.2 1 UNL1111111111 0.4912 26 C -4.3930 -0.3618 0.3195 C.3 1 UNL1111111111 -0.2717 27 C -4.0081 -0.2950 2.7963 C.3 1 UNL1111111111 -0.4546 28 C -5.3574 0.8004 0.0643 C.3 1 UNL1111111111 -0.3455 29 C -6.2983 0.4531 -1.0405 C.2 1 UNL1111111111 0.6503 30 H 0.5471 -1.3448 1.3367 H 1 UNL1111111111 0.1568 31 H 0.8006 -0.6229 -1.6495 H 1 UNL1111111111 0.1482 32 H 2.3950 0.0991 0.9046 H 1 UNL1111111111 0.1544 33 H -1.5961 -0.7495 2.3500 H 1 UNL1111111111 0.1337 34 H 0.0649 0.9239 2.0805 H 1 UNL1111111111 0.1132 35 H 1.5037 2.3873 0.6808 H 1 UNL1111111111 0.1390 36 H 0.6074 1.9730 -0.7823 H 1 UNL1111111111 0.1588 37 H -0.2568 -3.3680 0.3654 H 1 UNL1111111111 0.1383 38 H -0.9572 -2.5647 -1.0440 H 1 UNL1111111111 0.1347 39 H 4.8821 -0.0876 -1.9095 H 1 UNL1111111111 0.1356 40 H 1.6696 -2.9054 -1.2436 H 1 UNL1111111111 0.1115 41 H -2.9468 -2.3921 0.1690 H 1 UNL1111111111 0.1427 42 H -2.1708 -2.8944 1.6642 H 1 UNL1111111111 0.1314 43 H 3.1475 -1.5643 -2.6684 H 1 UNL1111111111 0.1495 44 H 4.1609 -2.5008 -1.5754 H 1 UNL1111111111 0.1437 45 H 3.1823 2.9103 -0.4187 H 1 UNL1111111111 0.1445 46 H 4.6300 2.3537 -1.2461 H 1 UNL1111111111 0.1456 47 H -2.0583 -0.5034 -1.4378 H 1 UNL1111111111 0.1475 48 H -0.7751 0.6865 -1.6519 H 1 UNL1111111111 0.1398 49 H -2.2636 1.1607 -0.8401 H 1 UNL1111111111 0.1616 50 H -3.1567 1.0939 1.3633 H 1 UNL1111111111 0.1625 51 H 2.0474 0.3479 -2.8902 H 1 UNL1111111111 0.1479 52 H 3.4291 1.4203 -3.1018 H 1 UNL1111111111 0.1462 53 H 1.9321 2.0356 -2.3985 H 1 UNL1111111111 0.1480 54 H 5.6595 -1.3984 0.0230 H 1 UNL1111111111 0.1657 55 H 4.1855 -1.0623 0.9412 H 1 UNL1111111111 0.1970 56 H 3.8217 1.6389 1.6529 H 1 UNL1111111111 0.1679 57 H 5.1316 2.7141 1.1550 H 1 UNL1111111111 0.1695 58 H -0.7663 3.0164 1.4038 H 1 UNL1111111111 0.3097 59 H -3.8711 -0.6206 -0.6245 H 1 UNL1111111111 0.1607 60 H -4.9579 -1.2743 0.5929 H 1 UNL1111111111 0.1494 61 H 3.1786 -3.1475 0.5270 H 1 UNL1111111111 0.3120 62 H -4.1445 -1.3700 2.9532 H 1 UNL1111111111 0.1435 63 H -4.9875 0.1830 2.8973 H 1 UNL1111111111 0.1409 64 H -3.3785 0.0832 3.6086 H 1 UNL1111111111 0.1405 65 H -5.9203 1.0615 0.9866 H 1 UNL1111111111 0.1819 66 H -4.7975 1.7260 -0.2000 H 1 UNL1111111111 0.1841 67 H -7.9389 1.2159 -1.8418 H 1 UNL1111111111 0.3539 @BOND 1 1 12 1 2 1 58 1 3 2 16 1 4 2 61 1 5 3 25 2 6 4 29 1 7 4 67 1 8 5 29 2 9 6 7 1 10 6 11 1 11 6 12 1 12 6 20 1 13 7 8 1 14 7 14 1 15 7 30 1 16 8 9 1 17 8 16 1 18 8 31 1 19 9 10 1 20 9 13 1 21 9 32 1 22 10 15 1 23 10 19 1 24 10 22 1 25 11 17 1 26 11 21 1 27 11 33 1 28 12 13 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 17 1 33 14 37 1 34 14 38 1 35 15 18 1 36 15 23 1 37 15 39 1 38 16 18 1 39 16 40 1 40 17 41 1 41 17 42 1 42 18 43 1 43 18 44 1 44 19 24 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1 50 21 26 1 51 21 27 1 52 21 50 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 25 1 57 23 54 1 58 23 55 1 59 24 25 1 60 24 56 1 61 24 57 1 62 26 28 1 63 26 59 1 64 26 60 1 65 27 62 1 66 27 63 1 67 27 64 1 68 28 29 1 69 28 65 1 70 28 66 1