@MOLECULE (3alpha,5beta,6alpha)-3,6-dihydroxy-6-methylcholan-24-oic acid 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1739 2.5668 -0.8547 O.3 1 UNL1111111111 -0.5908 2 O 5.7357 -1.8064 -1.9314 O.3 1 UNL1111111111 -0.5672 3 O -7.6032 0.0310 1.0373 O.3 1 UNL1111111111 -0.5778 4 O -6.0867 1.4798 0.2912 O.2 1 UNL1111111111 -0.5098 5 C 1.0242 0.7990 0.1298 C.3 1 UNL1111111111 -0.1144 6 C 1.7291 -0.5683 0.3253 C.3 1 UNL1111111111 -0.1328 7 C -0.2488 0.5453 -0.6791 C.3 1 UNL1111111111 -0.1413 8 C -1.2482 -0.3734 0.0870 C.3 1 UNL1111111111 0.0760 9 C 3.0476 -0.4051 1.1232 C.3 1 UNL1111111111 0.0680 10 C 3.9843 0.6025 0.3961 C.3 1 UNL1111111111 -0.1466 11 C -2.4629 -0.3345 -0.8914 C.3 1 UNL1111111111 -0.1453 12 C 0.7763 -1.5849 0.9855 C.3 1 UNL1111111111 -0.2768 13 C 1.9351 1.7742 -0.6217 C.3 1 UNL1111111111 -0.3580 14 C -0.5576 -1.7360 0.2327 C.3 1 UNL1111111111 -0.3004 15 C 3.2892 1.9534 0.0826 C.3 1 UNL1111111111 0.3309 16 C -1.1025 1.7566 -1.0746 C.3 1 UNL1111111111 -0.2773 17 C -2.4987 1.1539 -1.3510 C.3 1 UNL1111111111 -0.2840 18 C 3.7956 -1.7596 1.2610 C.3 1 UNL1111111111 -0.2882 19 C 4.5346 0.0299 -0.9243 C.3 1 UNL1111111111 -0.3358 20 C -1.6437 0.1742 1.4638 C.3 1 UNL1111111111 -0.4574 21 C -3.8168 -0.7889 -0.3164 C.3 1 UNL1111111111 -0.0937 22 C 2.7758 0.0613 2.5672 C.3 1 UNL1111111111 -0.4699 23 C 4.2878 -2.3234 -0.0700 C.3 1 UNL1111111111 -0.3337 24 C 5.2434 -1.3072 -0.7048 C.3 1 UNL1111111111 0.1677 25 C 3.1888 2.8968 1.2868 C.3 1 UNL1111111111 -0.5072 26 C -4.9263 -0.5858 -1.3726 C.3 1 UNL1111111111 -0.2717 27 C -3.7715 -2.2618 0.1065 C.3 1 UNL1111111111 -0.4558 28 C -6.3292 -0.7117 -0.7733 C.3 1 UNL1111111111 -0.3456 29 C -6.5983 0.3965 0.1919 C.2 1 UNL1111111111 0.6530 30 H 0.7616 1.2344 1.1204 H 1 UNL1111111111 0.1408 31 H 1.9940 -0.9605 -0.6876 H 1 UNL1111111111 0.1412 32 H 0.0495 0.0194 -1.6222 H 1 UNL1111111111 0.1363 33 H 4.8545 0.8111 1.0642 H 1 UNL1111111111 0.1457 34 H -2.2239 -0.9782 -1.7678 H 1 UNL1111111111 0.1312 35 H 0.5754 -1.2902 2.0317 H 1 UNL1111111111 0.1405 36 H 1.2692 -2.5741 1.0371 H 1 UNL1111111111 0.1345 37 H 2.1147 1.4128 -1.6541 H 1 UNL1111111111 0.1583 38 H 1.4315 2.7512 -0.7335 H 1 UNL1111111111 0.1438 39 H -0.3823 -2.1831 -0.7622 H 1 UNL1111111111 0.1355 40 H -1.2030 -2.4501 0.7739 H 1 UNL1111111111 0.1364 41 H -0.7002 2.2750 -1.9564 H 1 UNL1111111111 0.1322 42 H -1.1444 2.5011 -0.2639 H 1 UNL1111111111 0.1389 43 H -3.2742 1.7153 -0.8019 H 1 UNL1111111111 0.1505 44 H -2.7548 1.2249 -2.4176 H 1 UNL1111111111 0.1292 45 H 3.1433 -2.4984 1.7617 H 1 UNL1111111111 0.1381 46 H 4.6591 -1.6223 1.9423 H 1 UNL1111111111 0.1404 47 H 3.7242 -0.0778 -1.6668 H 1 UNL1111111111 0.1449 48 H 5.2497 0.7500 -1.3785 H 1 UNL1111111111 0.1777 49 H -0.7709 0.3504 2.1008 H 1 UNL1111111111 0.1458 50 H -2.1793 1.1270 1.3764 H 1 UNL1111111111 0.1523 51 H -2.2967 -0.5252 1.9964 H 1 UNL1111111111 0.1415 52 H -4.0570 -0.1597 0.5753 H 1 UNL1111111111 0.1481 53 H 3.6878 0.4315 3.0464 H 1 UNL1111111111 0.1457 54 H 2.0310 0.8621 2.6083 H 1 UNL1111111111 0.1475 55 H 2.3906 -0.7565 3.1861 H 1 UNL1111111111 0.1444 56 H 4.8066 -3.2881 0.0803 H 1 UNL1111111111 0.1476 57 H 3.4429 -2.5419 -0.7465 H 1 UNL1111111111 0.1430 58 H 6.1793 -1.1928 -0.1134 H 1 UNL1111111111 0.1386 59 H 4.1329 2.9279 1.8424 H 1 UNL1111111111 0.1576 60 H 2.9652 3.9214 0.9700 H 1 UNL1111111111 0.1473 61 H 2.3978 2.5955 1.9801 H 1 UNL1111111111 0.1577 62 H 3.8936 3.4715 -1.0688 H 1 UNL1111111111 0.3144 63 H -4.8257 0.4143 -1.8428 H 1 UNL1111111111 0.1576 64 H -4.8012 -1.3186 -2.1912 H 1 UNL1111111111 0.1442 65 H -3.4094 -2.9028 -0.7040 H 1 UNL1111111111 0.1439 66 H -3.1084 -2.4069 0.9677 H 1 UNL1111111111 0.1476 67 H -4.7592 -2.6288 0.4043 H 1 UNL1111111111 0.1408 68 H 5.0280 -1.8842 -2.5958 H 1 UNL1111111111 0.3106 69 H -7.0983 -0.6873 -1.5766 H 1 UNL1111111111 0.1760 70 H -6.4645 -1.6986 -0.2760 H 1 UNL1111111111 0.1834 71 H -7.8399 0.7239 1.6975 H 1 UNL1111111111 0.3544 @BOND 1 1 15 1 2 1 62 1 3 2 24 1 4 2 68 1 5 3 29 1 6 3 71 1 7 4 29 2 8 5 6 1 9 5 7 1 10 5 13 1 11 5 30 1 12 6 9 1 13 6 12 1 14 6 31 1 15 7 8 1 16 7 16 1 17 7 32 1 18 8 11 1 19 8 14 1 20 8 20 1 21 9 10 1 22 9 18 1 23 9 22 1 24 10 15 1 25 10 19 1 26 10 33 1 27 11 17 1 28 11 21 1 29 11 34 1 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 39 1 37 14 40 1 38 15 25 1 39 16 17 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 23 1 45 18 45 1 46 18 46 1 47 19 24 1 48 19 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 20 51 1 53 21 26 1 54 21 27 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 24 1 60 23 56 1 61 23 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 25 61 1 66 26 28 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 27 67 1 72 28 29 1 73 28 69 1 74 28 70 1