@MOLECULE 1beta-hydroxycholic acid 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4598 -1.1407 1.4013 O.3 1 UNL1111111111 -0.5719 2 O 1.4840 -0.5924 -2.6959 O.3 1 UNL1111111111 -0.5609 3 O 5.3077 0.5092 1.7630 O.3 1 UNL1111111111 -0.5570 4 O 4.7738 -3.3276 -0.0270 O.3 1 UNL1111111111 -0.5550 5 O -6.7757 -2.5815 -0.0984 O.3 1 UNL1111111111 -0.5748 6 O -7.4899 -0.5272 -0.5772 O.2 1 UNL1111111111 -0.5084 7 C -1.0884 0.9856 0.3533 C.3 1 UNL1111111111 -0.0091 8 C -0.3199 0.5555 -0.9281 C.3 1 UNL1111111111 -0.1203 9 C 1.1342 1.0234 -0.8983 C.3 1 UNL1111111111 -0.1922 10 C 1.8248 0.3113 0.2900 C.3 1 UNL1111111111 -0.1151 11 C 3.3244 0.6913 0.3555 C.3 1 UNL1111111111 -0.0059 12 C -2.5270 0.5167 -0.0143 C.3 1 UNL1111111111 -0.1347 13 C -0.4165 0.2713 1.5408 C.3 1 UNL1111111111 0.1351 14 C 4.0223 0.2507 -0.9579 C.3 1 UNL1111111111 -0.1038 15 C 1.0868 0.5986 1.6115 C.3 1 UNL1111111111 -0.3102 16 C 1.8184 0.6988 -2.2388 C.3 1 UNL1111111111 0.1541 17 C -1.2144 1.0427 -2.0747 C.3 1 UNL1111111111 -0.2839 18 C -2.6495 0.8849 -1.5236 C.3 1 UNL1111111111 -0.2733 19 C 3.3435 0.8653 -2.1914 C.3 1 UNL1111111111 -0.3432 20 C 4.0109 -0.0118 1.5634 C.3 1 UNL1111111111 0.1450 21 C -1.0563 2.4959 0.6053 C.3 1 UNL1111111111 -0.4574 22 C 4.0898 -1.2788 -1.0980 C.3 1 UNL1111111111 -0.3504 23 C -3.6813 1.1096 0.8108 C.3 1 UNL1111111111 -0.0955 24 C 3.5178 2.2016 0.5577 C.3 1 UNL1111111111 -0.4528 25 C 4.0802 -1.5332 1.4209 C.3 1 UNL1111111111 -0.4040 26 C 4.7740 -1.9240 0.1126 C.3 1 UNL1111111111 0.1692 27 C -5.0507 0.6470 0.2688 C.3 1 UNL1111111111 -0.2717 28 C -3.5633 0.7534 2.2972 C.3 1 UNL1111111111 -0.4558 29 C -5.2415 -0.8701 0.3172 C.3 1 UNL1111111111 -0.3406 30 C -6.6070 -1.2325 -0.1687 C.2 1 UNL1111111111 0.6464 31 H -0.3116 -0.5677 -0.9638 H 1 UNL1111111111 0.1550 32 H 1.1800 2.1264 -0.7487 H 1 UNL1111111111 0.1496 33 H 1.7512 -0.7937 0.1192 H 1 UNL1111111111 0.1487 34 H -2.5626 -0.5941 0.0801 H 1 UNL1111111111 0.1252 35 H -0.9143 0.5160 2.5050 H 1 UNL1111111111 0.1155 36 H 5.0736 0.6364 -0.9283 H 1 UNL1111111111 0.1320 37 H 1.5261 -0.0185 2.4224 H 1 UNL1111111111 0.1555 38 H 1.2180 1.6532 1.9119 H 1 UNL1111111111 0.1474 39 H 1.3884 1.3318 -3.0541 H 1 UNL1111111111 0.1357 40 H -1.0537 0.4466 -2.9883 H 1 UNL1111111111 0.1522 41 H -0.9999 2.0879 -2.3431 H 1 UNL1111111111 0.1339 42 H -3.2164 1.8190 -1.6587 H 1 UNL1111111111 0.1369 43 H -3.1992 0.1030 -2.0688 H 1 UNL1111111111 0.1368 44 H 3.5876 1.9436 -2.2459 H 1 UNL1111111111 0.1456 45 H 3.7705 0.4167 -3.1124 H 1 UNL1111111111 0.1605 46 H 3.5182 0.2789 2.5215 H 1 UNL1111111111 0.1433 47 H -1.5651 2.7604 1.5381 H 1 UNL1111111111 0.1429 48 H -0.0330 2.8824 0.6717 H 1 UNL1111111111 0.1499 49 H -1.5498 3.0424 -0.2077 H 1 UNL1111111111 0.1540 50 H 3.0807 -1.7103 -1.2287 H 1 UNL1111111111 0.1419 51 H 4.6397 -1.5511 -2.0210 H 1 UNL1111111111 0.1598 52 H -3.6520 2.2248 0.7150 H 1 UNL1111111111 0.1410 53 H 3.0592 2.5441 1.4917 H 1 UNL1111111111 0.1465 54 H 4.5834 2.4598 0.6246 H 1 UNL1111111111 0.1593 55 H 3.0874 2.7874 -0.2589 H 1 UNL1111111111 0.1421 56 H 3.0672 -1.9722 1.4749 H 1 UNL1111111111 0.1618 57 H 4.6367 -1.9642 2.2782 H 1 UNL1111111111 0.1722 58 H 5.8658 -1.7023 0.1399 H 1 UNL1111111111 0.1376 59 H -1.3687 -1.4444 1.2149 H 1 UNL1111111111 0.3134 60 H 1.6312 -1.2628 -1.9975 H 1 UNL1111111111 0.3134 61 H -5.8576 1.1439 0.8465 H 1 UNL1111111111 0.1535 62 H -5.1880 1.0084 -0.7705 H 1 UNL1111111111 0.1538 63 H -3.3580 -0.3105 2.4521 H 1 UNL1111111111 0.1425 64 H -2.7596 1.3192 2.7819 H 1 UNL1111111111 0.1430 65 H -4.4873 0.9925 2.8375 H 1 UNL1111111111 0.1505 66 H 5.8997 0.2989 1.0178 H 1 UNL1111111111 0.3112 67 H 3.8658 -3.6795 -0.0962 H 1 UNL1111111111 0.3136 68 H -4.4770 -1.3911 -0.3011 H 1 UNL1111111111 0.1819 69 H -5.0950 -1.2578 1.3494 H 1 UNL1111111111 0.1824 70 H -7.6575 -2.8917 -0.4158 H 1 UNL1111111111 0.3562 @BOND 1 1 13 1 2 1 59 1 3 2 16 1 4 2 60 1 5 3 20 1 6 3 66 1 7 4 26 1 8 4 67 1 9 5 30 1 10 5 70 1 11 6 30 2 12 7 8 1 13 7 12 1 14 7 13 1 15 7 21 1 16 8 9 1 17 8 17 1 18 8 31 1 19 9 10 1 20 9 16 1 21 9 32 1 22 10 11 1 23 10 15 1 24 10 33 1 25 11 14 1 26 11 20 1 27 11 24 1 28 12 18 1 29 12 23 1 30 12 34 1 31 13 15 1 32 13 35 1 33 14 19 1 34 14 22 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 19 1 39 16 39 1 40 17 18 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 20 25 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 26 1 53 22 50 1 54 22 51 1 55 23 27 1 56 23 28 1 57 23 52 1 58 24 53 1 59 24 54 1 60 24 55 1 61 25 26 1 62 25 56 1 63 25 57 1 64 26 58 1 65 27 29 1 66 27 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 28 65 1 71 29 30 1 72 29 68 1 73 29 69 1