@MOLECULE 3a,6a,12a-trihydroxy-5b-cholan-24-oic acid 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1813 2.2456 0.9582 O.3 1 UNL1111111111 -0.5641 2 O 4.0066 -3.1577 0.4123 O.3 1 UNL1111111111 -0.5667 3 O 5.6057 1.2482 2.0965 O.3 1 UNL1111111111 -0.5696 4 O -7.2131 -0.3856 -1.1716 O.3 1 UNL1111111111 -0.5759 5 O -6.0210 -1.6989 0.1702 O.2 1 UNL1111111111 -0.5130 6 C -1.1043 0.3055 -0.1949 C.3 1 UNL1111111111 0.0098 7 C -0.1586 -0.6949 0.5316 C.3 1 UNL1111111111 -0.1331 8 C 1.1013 -0.9718 -0.2890 C.3 1 UNL1111111111 -0.1277 9 C 1.8774 0.3663 -0.4145 C.3 1 UNL1111111111 -0.1303 10 C 3.1953 0.1733 -1.2110 C.3 1 UNL1111111111 0.0761 11 C -2.3306 0.2900 0.7613 C.3 1 UNL1111111111 -0.1344 12 C -0.3611 1.6494 -0.3073 C.3 1 UNL1111111111 0.1351 13 C 4.0718 -0.9004 -0.5070 C.3 1 UNL1111111111 -0.1903 14 C 0.9965 1.4748 -1.0168 C.3 1 UNL1111111111 -0.3492 15 C -1.0795 -1.8754 0.8664 C.3 1 UNL1111111111 -0.2723 16 C 1.9640 -2.0332 0.4008 C.3 1 UNL1111111111 -0.3157 17 C -2.4351 -1.2053 1.1870 C.3 1 UNL1111111111 -0.2877 18 C 3.2789 -2.2165 -0.3618 C.3 1 UNL1111111111 0.1539 19 C 4.0117 1.4880 -1.2867 C.3 1 UNL1111111111 -0.2895 20 C -1.5012 -0.1564 -1.6013 C.3 1 UNL1111111111 -0.4589 21 C -3.6594 0.8112 0.1837 C.3 1 UNL1111111111 -0.0914 22 C 4.5702 -0.4333 0.8653 C.3 1 UNL1111111111 -0.3026 23 C 2.9213 -0.2654 -2.6617 C.3 1 UNL1111111111 -0.4723 24 C 4.4826 1.9757 0.0829 C.3 1 UNL1111111111 -0.3366 25 C 5.3352 0.8881 0.7493 C.3 1 UNL1111111111 0.1648 26 C -4.7708 0.7017 1.2532 C.3 1 UNL1111111111 -0.2734 27 C -3.5386 2.2731 -0.2655 C.3 1 UNL1111111111 -0.4563 28 C -6.1658 0.7004 0.6201 C.3 1 UNL1111111111 -0.3450 29 C -6.4102 -0.5914 -0.0907 C.2 1 UNL1111111111 0.6517 30 H 0.1597 -0.2395 1.5049 H 1 UNL1111111111 0.1332 31 H 0.8191 -1.3397 -1.3007 H 1 UNL1111111111 0.1432 32 H 2.1634 0.6867 0.6200 H 1 UNL1111111111 0.1434 33 H -2.0768 0.9111 1.6533 H 1 UNL1111111111 0.1503 34 H -0.9756 2.4193 -0.8269 H 1 UNL1111111111 0.1384 35 H 4.9614 -1.0945 -1.1529 H 1 UNL1111111111 0.1330 36 H 1.5349 2.4423 -0.9641 H 1 UNL1111111111 0.1537 37 H 0.8174 1.2820 -2.0897 H 1 UNL1111111111 0.1489 38 H -0.7031 -2.4661 1.7157 H 1 UNL1111111111 0.1373 39 H -1.1689 -2.5727 0.0185 H 1 UNL1111111111 0.1388 40 H 2.1726 -1.7638 1.4540 H 1 UNL1111111111 0.1608 41 H 1.4280 -3.0007 0.4531 H 1 UNL1111111111 0.1571 42 H -3.2552 -1.7138 0.6517 H 1 UNL1111111111 0.1507 43 H -2.6698 -1.2867 2.2585 H 1 UNL1111111111 0.1332 44 H 3.1054 -2.6834 -1.3575 H 1 UNL1111111111 0.1120 45 H 3.4144 2.2756 -1.7817 H 1 UNL1111111111 0.1413 46 H 4.8892 1.3310 -1.9442 H 1 UNL1111111111 0.1380 47 H -2.0706 -1.0935 -1.5614 H 1 UNL1111111111 0.1568 48 H -2.1301 0.5851 -2.1054 H 1 UNL1111111111 0.1426 49 H -0.6307 -0.3354 -2.2409 H 1 UNL1111111111 0.1459 50 H -3.9434 0.1820 -0.6930 H 1 UNL1111111111 0.1382 51 H 3.7318 -0.3128 1.5805 H 1 UNL1111111111 0.1657 52 H 5.2152 -1.2042 1.3312 H 1 UNL1111111111 0.1599 53 H 2.2795 -1.1511 -2.7097 H 1 UNL1111111111 0.1500 54 H 2.4207 0.5255 -3.2310 H 1 UNL1111111111 0.1472 55 H 3.8497 -0.5060 -3.1901 H 1 UNL1111111111 0.1436 56 H 5.0575 2.9125 -0.0195 H 1 UNL1111111111 0.1357 57 H 3.6188 2.2240 0.7314 H 1 UNL1111111111 0.1600 58 H 6.3082 0.7569 0.2293 H 1 UNL1111111111 0.1075 59 H 0.4347 1.7280 1.5117 H 1 UNL1111111111 0.3150 60 H -4.6430 -0.2213 1.8551 H 1 UNL1111111111 0.1602 61 H -4.6813 1.5376 1.9726 H 1 UNL1111111111 0.1487 62 H -3.0077 2.8765 0.4829 H 1 UNL1111111111 0.1586 63 H -2.9880 2.3598 -1.2079 H 1 UNL1111111111 0.1403 64 H -4.5188 2.7326 -0.4259 H 1 UNL1111111111 0.1395 65 H 4.9259 -3.2326 0.1019 H 1 UNL1111111111 0.3115 66 H 6.0511 2.1134 2.1438 H 1 UNL1111111111 0.3120 67 H -6.9478 0.8383 1.3983 H 1 UNL1111111111 0.1753 68 H -6.2888 1.5610 -0.0743 H 1 UNL1111111111 0.1832 69 H -7.4229 -1.2077 -1.6755 H 1 UNL1111111111 0.3539 @BOND 1 1 12 1 2 1 59 1 3 2 18 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 11 1 12 6 12 1 13 6 20 1 14 7 8 1 15 7 15 1 16 7 30 1 17 8 9 1 18 8 16 1 19 8 31 1 20 9 10 1 21 9 14 1 22 9 32 1 23 10 13 1 24 10 19 1 25 10 23 1 26 11 17 1 27 11 21 1 28 11 33 1 29 12 14 1 30 12 34 1 31 13 18 1 32 13 22 1 33 13 35 1 34 14 36 1 35 14 37 1 36 15 17 1 37 15 38 1 38 15 39 1 39 16 18 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 19 24 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 26 1 52 21 27 1 53 21 50 1 54 22 25 1 55 22 51 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