@MOLECULE 3a,4b,7a-trihydroxy-5b-cholanoic acid 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4984 -2.2161 0.7890 O.3 1 UNL1111111111111 -0.5845 2 O 5.4724 -0.6228 0.7670 O.3 1 UNL1111111111111 -0.5595 3 O 5.0593 1.6297 2.3367 O.3 1 UNL1111111111111 -0.5469 4 O -7.2854 2.1396 0.1443 O.3 1 UNL1111111111111 -0.5746 5 O -5.1725 2.8092 -0.0547 O.2 1 UNL1111111111111 -0.5133 6 C -0.0534 -1.5479 0.0514 C.3 1 UNL1111111111111 -0.1237 7 C 1.1223 -1.0280 -0.7734 C.3 1 UNL1111111111111 -0.1648 8 C -1.3439 -0.7091 -0.1934 C.3 1 UNL1111111111111 0.0624 9 C 1.4234 0.4165 -0.3059 C.3 1 UNL1111111111111 -0.1252 10 C 2.6202 1.0029 -1.0970 C.3 1 UNL1111111111111 0.0657 11 C -2.3773 -1.5352 0.6337 C.3 1 UNL1111111111111 -0.1429 12 C 3.8706 0.1169 -0.8556 C.3 1 UNL1111111111111 -0.1723 13 C -1.0446 0.7022 0.3315 C.3 1 UNL1111111111111 -0.2972 14 C 0.1674 1.3036 -0.4025 C.3 1 UNL1111111111111 -0.2743 15 C 2.3466 -1.9446 -0.5908 C.3 1 UNL1111111111111 0.1557 16 C -0.5083 -2.9948 -0.1719 C.3 1 UNL1111111111111 -0.2829 17 C -1.9550 -3.0131 0.3708 C.3 1 UNL1111111111111 -0.2796 18 C 3.6148 -1.3534 -1.2164 C.3 1 UNL1111111111111 -0.3440 19 C 2.9511 2.4529 -0.6599 C.3 1 UNL1111111111111 -0.2956 20 C 4.3567 0.2213 0.6075 C.3 1 UNL1111111111111 0.1161 21 C -1.7599 -0.6542 -1.6680 C.3 1 UNL1111111111111 -0.4595 22 C -3.8705 -1.3245 0.3116 C.3 1 UNL1111111111111 -0.0880 23 C 2.3294 1.0600 -2.6081 C.3 1 UNL1111111111111 -0.4653 24 C 3.4330 2.5502 0.7865 C.3 1 UNL1111111111111 -0.3330 25 C 4.6803 1.6826 0.9737 C.3 1 UNL1111111111111 0.0897 26 C -4.2870 0.1377 0.5506 C.3 1 UNL1111111111111 -0.2792 27 C -4.7217 -2.2506 1.1951 C.3 1 UNL1111111111111 -0.4553 28 C -5.6952 0.4244 0.0200 C.3 1 UNL1111111111111 -0.3432 29 C -5.9506 1.8963 0.0306 C.2 1 UNL1111111111111 0.6484 30 H 0.2357 -1.4531 1.1333 H 1 UNL1111111111111 0.1603 31 H 0.8547 -1.0264 -1.8551 H 1 UNL1111111111111 0.1403 32 H 1.7130 0.3599 0.7742 H 1 UNL1111111111111 0.1501 33 H -2.2201 -1.3018 1.7111 H 1 UNL1111111111111 0.1362 34 H 4.6938 0.4890 -1.5141 H 1 UNL1111111111111 0.1374 35 H -1.9165 1.3704 0.1983 H 1 UNL1111111111111 0.1417 36 H -0.8506 0.6710 1.4191 H 1 UNL1111111111111 0.1406 37 H 0.3817 2.3004 0.0275 H 1 UNL1111111111111 0.1336 38 H -0.0941 1.4791 -1.4618 H 1 UNL1111111111111 0.1381 39 H 2.1329 -2.9511 -1.0272 H 1 UNL1111111111111 0.1234 40 H -0.4745 -3.2749 -1.2350 H 1 UNL1111111111111 0.1294 41 H 0.1413 -3.7063 0.3631 H 1 UNL1111111111111 0.1480 42 H -2.0184 -3.5984 1.3001 H 1 UNL1111111111111 0.1328 43 H -2.6286 -3.4956 -0.3529 H 1 UNL1111111111111 0.1311 44 H 4.4929 -1.9622 -0.9075 H 1 UNL1111111111111 0.1684 45 H 3.5587 -1.4582 -2.3166 H 1 UNL1111111111111 0.1463 46 H 2.0642 3.0985 -0.8060 H 1 UNL1111111111111 0.1480 47 H 3.7251 2.8670 -1.3340 H 1 UNL1111111111111 0.1389 48 H 3.6272 -0.2035 1.3400 H 1 UNL1111111111111 0.1667 49 H -2.0072 -1.6506 -2.0490 H 1 UNL1111111111111 0.1451 50 H -0.9616 -0.2547 -2.3028 H 1 UNL1111111111111 0.1442 51 H -2.6352 -0.0118 -1.8104 H 1 UNL1111111111111 0.1441 52 H -4.0499 -1.5837 -0.7583 H 1 UNL1111111111111 0.1350 53 H 1.4839 1.7213 -2.8261 H 1 UNL1111111111111 0.1470 54 H 3.1916 1.4326 -3.1702 H 1 UNL1111111111111 0.1418 55 H 2.0810 0.0737 -3.0136 H 1 UNL1111111111111 0.1497 56 H 2.6372 2.2242 1.4870 H 1 UNL1111111111111 0.1636 57 H 3.6483 3.6017 1.0483 H 1 UNL1111111111111 0.1412 58 H 5.5503 2.0709 0.4021 H 1 UNL1111111111111 0.1170 59 H 3.3986 -1.9903 1.1050 H 1 UNL1111111111111 0.3354 60 H -4.2242 0.3801 1.6279 H 1 UNL1111111111111 0.1486 61 H -3.5658 0.8215 0.0506 H 1 UNL1111111111111 0.1661 62 H -5.7896 -2.1371 0.9852 H 1 UNL1111111111111 0.1391 63 H -4.4747 -3.3046 1.0306 H 1 UNL1111111111111 0.1441 64 H -4.5675 -2.0412 2.2592 H 1 UNL1111111111111 0.1467 65 H 6.3108 -0.1755 0.5505 H 1 UNL1111111111111 0.3198 66 H 5.0348 2.5163 2.7436 H 1 UNL1111111111111 0.3120 67 H -5.8112 0.0425 -1.0182 H 1 UNL1111111111111 0.1785 68 H -6.4647 -0.1123 0.6164 H 1 UNL1111111111111 0.1819 69 H -7.5180 3.0988 0.1457 H 1 UNL1111111111111 0.3545 @BOND 1 1 15 1 2 1 59 1 3 2 20 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 21 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 20 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 19 47 1 49 20 25 1 50 20 48 1 51 21 49 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