@MOLECULE (5alpha,6beta)-6-hydroxycholan-24-oic acid 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5825 2.5032 -1.0120 O.3 1 UNL11111111111 -0.5653 2 O 6.9642 0.2009 -1.6546 O.3 1 UNL11111111111 -0.5764 3 O 5.6776 1.6165 -0.5182 O.2 1 UNL11111111111 -0.5105 4 C 0.1016 0.6395 0.8242 C.3 1 UNL11111111111 -0.1400 5 C 0.9693 -0.4836 0.1787 C.3 1 UNL11111111111 0.0746 6 C -1.2732 0.7517 0.1613 C.3 1 UNL11111111111 -0.1126 7 C -2.0101 -0.5937 0.3921 C.3 1 UNL11111111111 -0.1476 8 C -3.4296 -0.5578 -0.2456 C.3 1 UNL11111111111 0.0741 9 C 2.3116 -0.2724 0.9463 C.3 1 UNL11111111111 -0.1470 10 C -4.2027 0.6114 0.4209 C.3 1 UNL11111111111 -0.1857 11 C 0.2489 -1.8090 0.4601 C.3 1 UNL11111111111 -0.2983 12 C -1.1732 -1.7782 -0.1281 C.3 1 UNL11111111111 -0.2752 13 C 1.0210 1.8666 0.7929 C.3 1 UNL11111111111 -0.2774 14 C -2.0556 1.9187 0.7764 C.3 1 UNL11111111111 -0.3544 15 C 2.4264 1.2790 1.0515 C.3 1 UNL11111111111 -0.2855 16 C -3.5096 1.9786 0.2915 C.3 1 UNL11111111111 0.1532 17 C -4.1953 -1.8579 0.1158 C.3 1 UNL11111111111 -0.2925 18 C 1.1734 -0.2934 -1.3288 C.3 1 UNL11111111111 -0.4566 19 C 3.5692 -0.8872 0.3055 C.3 1 UNL11111111111 -0.0897 20 C -5.6459 0.6990 -0.0922 C.3 1 UNL11111111111 -0.2659 21 C -3.3431 -0.4484 -1.7740 C.3 1 UNL11111111111 -0.4574 22 C -5.6551 -1.8132 -0.3558 C.3 1 UNL11111111111 -0.2612 23 C -6.3942 -0.6011 0.2237 C.3 1 UNL11111111111 -0.2685 24 C 4.8084 -0.5652 1.1721 C.3 1 UNL11111111111 -0.2750 25 C 3.4443 -2.4082 0.1571 C.3 1 UNL11111111111 -0.4554 26 C 6.1033 -0.6279 0.3570 C.3 1 UNL11111111111 -0.3454 27 C 6.1786 0.5257 -0.5899 C.2 1 UNL11111111111 0.6523 28 H -0.0649 0.3709 1.8986 H 1 UNL11111111111 0.1348 29 H -1.1510 0.9330 -0.9303 H 1 UNL11111111111 0.1389 30 H -2.1372 -0.7272 1.4941 H 1 UNL11111111111 0.1352 31 H 2.1982 -0.6980 1.9688 H 1 UNL11111111111 0.1300 32 H -4.2464 0.3837 1.5191 H 1 UNL11111111111 0.1416 33 H 0.2046 -1.9972 1.5477 H 1 UNL11111111111 0.1346 34 H 0.8047 -2.6603 0.0304 H 1 UNL11111111111 0.1362 35 H -1.1134 -1.7444 -1.2316 H 1 UNL11111111111 0.1423 36 H -1.6815 -2.7291 0.1183 H 1 UNL11111111111 0.1326 37 H 0.9759 2.3806 -0.1806 H 1 UNL11111111111 0.1415 38 H 0.7440 2.6119 1.5519 H 1 UNL11111111111 0.1325 39 H -1.5540 2.8745 0.5230 H 1 UNL11111111111 0.1595 40 H -2.0395 1.8493 1.8794 H 1 UNL11111111111 0.1457 41 H 3.1525 1.6729 0.3185 H 1 UNL11111111111 0.1554 42 H 2.7991 1.5741 2.0431 H 1 UNL11111111111 0.1297 43 H -4.0786 2.7545 0.8616 H 1 UNL11111111111 0.1342 44 H -4.1619 -2.0176 1.2087 H 1 UNL11111111111 0.1351 45 H -3.6922 -2.7320 -0.3354 H 1 UNL11111111111 0.1339 46 H 0.2204 -0.2275 -1.8642 H 1 UNL11111111111 0.1462 47 H 1.7291 0.6276 -1.5419 H 1 UNL11111111111 0.1522 48 H 1.7317 -1.1277 -1.7649 H 1 UNL11111111111 0.1412 49 H 3.7092 -0.4340 -0.7057 H 1 UNL11111111111 0.1435 50 H -6.1642 1.5593 0.3702 H 1 UNL11111111111 0.1342 51 H -5.6562 0.9062 -1.1788 H 1 UNL11111111111 0.1488 52 H -2.6131 0.3020 -2.0979 H 1 UNL11111111111 0.1362 53 H -3.0421 -1.4019 -2.2228 H 1 UNL11111111111 0.1464 54 H -4.3130 -0.1803 -2.2111 H 1 UNL11111111111 0.1548 55 H -6.1705 -2.7456 -0.0598 H 1 UNL11111111111 0.1270 56 H -5.6947 -1.7847 -1.4608 H 1 UNL11111111111 0.1369 57 H -7.4214 -0.5549 -0.1812 H 1 UNL11111111111 0.1297 58 H -6.5032 -0.7157 1.3181 H 1 UNL11111111111 0.1326 59 H 4.7133 0.4428 1.6255 H 1 UNL11111111111 0.1607 60 H 4.8632 -1.2675 2.0243 H 1 UNL11111111111 0.1444 61 H 4.3926 -2.8607 -0.1513 H 1 UNL11111111111 0.1403 62 H 2.7014 -2.6757 -0.6034 H 1 UNL11111111111 0.1474 63 H 3.1412 -2.8807 1.0973 H 1 UNL11111111111 0.1435 64 H -3.1207 1.9284 -1.6540 H 1 UNL11111111111 0.3167 65 H 6.1821 -1.5913 -0.1930 H 1 UNL11111111111 0.1830 66 H 6.9894 -0.6033 1.0285 H 1 UNL11111111111 0.1753 67 H 7.0630 0.9277 -2.3148 H 1 UNL11111111111 0.3547 @BOND 1 1 16 1 2 1 64 1 3 2 27 1 4 2 67 1 5 3 27 2 6 4 5 1 7 4 6 1 8 4 13 1 9 4 28 1 10 5 9 1 11 5 11 1 12 5 18 1 13 6 7 1 14 6 14 1 15 6 29 1 16 7 8 1 17 7 12 1 18 7 30 1 19 8 10 1 20 8 17 1 21 8 21 1 22 9 15 1 23 9 19 1 24 9 31 1 25 10 16 1 26 10 20 1 27 10 32 1 28 11 12 1 29 11 33 1 30 11 34 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 39 1 38 14 40 1 39 15 41 1 40 15 42 1 41 16 43 1 42 17 22 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 18 48 1 48 19 24 1 49 19 25 1 50 19 49 1 51 20 23 1 52 20 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 21 54 1 57 22 23 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 24 26 1 63 24 59 1 64 24 60 1 65 25 61 1 66 25 62 1 67 25 63 1 68 26 27 1 69 26 65 1 70 26 66 1