@MOLECULE (3alpha,5beta,7alpha,12alpha)-7,12-dihydroxy-3-iodocholan-24-oic acid 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 I -4.8825 -1.8297 -0.0213 I 1 UNL111111 -0.1118 2 O 1.5639 -0.6174 -1.5832 O.3 1 UNL111111 -0.5712 3 O -0.5905 0.4010 2.5179 O.3 1 UNL111111 -0.5549 4 O 6.7991 -3.8096 0.3621 O.3 1 UNL111111 -0.5757 5 O 8.1586 -2.0736 0.6649 O.2 1 UNL111111 -0.5152 6 C 2.4974 1.2551 -0.3840 C.3 1 UNL111111 0.0151 7 C 1.5890 1.0330 0.8556 C.3 1 UNL111111 -0.1266 8 C 0.3191 1.8769 0.7909 C.3 1 UNL111111 -0.1977 9 C -0.4985 1.3977 -0.4338 C.3 1 UNL111111 -0.1183 10 C -1.8357 2.1732 -0.5502 C.3 1 UNL111111 0.0642 11 C 3.7200 0.3829 0.0133 C.3 1 UNL111111 -0.1287 12 C 1.7112 0.7910 -1.6251 C.3 1 UNL111111 0.1375 13 C 0.3479 1.5028 -1.7190 C.3 1 UNL111111 -0.3544 14 C -2.6652 2.0027 0.7532 C.3 1 UNL111111 -0.1129 15 C 2.5402 1.2365 2.0430 C.3 1 UNL111111 -0.2783 16 C -0.4785 1.7408 2.0968 C.3 1 UNL111111 0.1550 17 C 3.8843 0.6625 1.5369 C.3 1 UNL111111 -0.2783 18 C -1.8642 2.3941 2.0021 C.3 1 UNL111111 -0.3443 19 C -2.6856 1.6666 -1.7398 C.3 1 UNL111111 -0.2978 20 C 2.9090 2.7213 -0.5854 C.3 1 UNL111111 -0.4622 21 C 5.0275 0.6218 -0.7603 C.3 1 UNL111111 -0.0919 22 C -3.2266 0.5764 0.9256 C.3 1 UNL111111 -0.2997 23 C -1.5886 3.6758 -0.7832 C.3 1 UNL111111 -0.4637 24 C -3.1915 0.2320 -1.5560 C.3 1 UNL111111 -0.2879 25 C -4.0492 0.1782 -0.2942 C.3 1 UNL111111 -0.1016 26 C 6.1822 -0.2238 -0.1822 C.3 1 UNL111111 -0.2701 27 C 4.8555 0.3191 -2.2541 C.3 1 UNL111111 -0.4565 28 C 5.9187 -1.7292 -0.2486 C.3 1 UNL111111 -0.3408 29 C 7.0864 -2.4774 0.3031 C.2 1 UNL111111 0.6477 30 H 1.2844 -0.0473 0.8631 H 1 UNL111111 0.1498 31 H 0.5771 2.9524 0.6615 H 1 UNL111111 0.1517 32 H -0.7495 0.3191 -0.2825 H 1 UNL111111 0.1274 33 H 3.4186 -0.6822 -0.1314 H 1 UNL111111 0.1571 34 H 2.2998 0.9434 -2.5607 H 1 UNL111111 0.1355 35 H -0.2118 1.0773 -2.5756 H 1 UNL111111 0.1507 36 H 0.5186 2.5658 -1.9739 H 1 UNL111111 0.1557 37 H -3.5416 2.6961 0.6790 H 1 UNL111111 0.1364 38 H 2.1802 0.7118 2.9423 H 1 UNL111111 0.1488 39 H 2.6351 2.2980 2.3180 H 1 UNL111111 0.1311 40 H 0.0928 2.1791 2.9513 H 1 UNL111111 0.1399 41 H 4.7020 1.3759 1.7222 H 1 UNL111111 0.1339 42 H 4.1449 -0.2634 2.0722 H 1 UNL111111 0.1364 43 H -1.7436 3.4949 2.0328 H 1 UNL111111 0.1461 44 H -2.4419 2.1318 2.9137 H 1 UNL111111 0.1610 45 H -2.1081 1.7436 -2.6795 H 1 UNL111111 0.1455 46 H -3.5513 2.3446 -1.8782 H 1 UNL111111 0.1443 47 H 3.5003 3.0859 0.2631 H 1 UNL111111 0.1545 48 H 3.5192 2.8454 -1.4871 H 1 UNL111111 0.1443 49 H 2.0431 3.3858 -0.6807 H 1 UNL111111 0.1424 50 H 5.3212 1.6954 -0.6480 H 1 UNL111111 0.1334 51 H -2.4033 -0.1435 1.0983 H 1 UNL111111 0.1498 52 H -3.8363 0.5419 1.8525 H 1 UNL111111 0.1568 53 H -0.9601 4.1118 0.0004 H 1 UNL111111 0.1495 54 H -1.0915 3.8581 -1.7418 H 1 UNL111111 0.1458 55 H -2.5282 4.2382 -0.7936 H 1 UNL111111 0.1456 56 H -3.7675 -0.0735 -2.4526 H 1 UNL111111 0.1516 57 H -2.3384 -0.4707 -1.4971 H 1 UNL111111 0.1500 58 H -4.9419 0.8307 -0.3985 H 1 UNL111111 0.1514 59 H 0.6533 -0.8863 -1.3658 H 1 UNL111111 0.3161 60 H 7.1188 0.0172 -0.7268 H 1 UNL111111 0.1516 61 H 6.3805 0.0753 0.8664 H 1 UNL111111 0.1492 62 H -0.8326 -0.1896 1.7782 H 1 UNL111111 0.3101 63 H 4.2353 -0.5729 -2.4155 H 1 UNL111111 0.1597 64 H 4.3702 1.1494 -2.7770 H 1 UNL111111 0.1363 65 H 5.8187 0.1494 -2.7459 H 1 UNL111111 0.1443 66 H 4.9948 -1.9999 0.3107 H 1 UNL111111 0.1875 67 H 5.7181 -2.0537 -1.2938 H 1 UNL111111 0.1863 68 H 7.5350 -4.3595 0.7228 H 1 UNL111111 0.3537 @BOND 1 64 27 1 2 65 27 1 3 45 19 1 4 35 13 1 5 34 12 1 6 56 24 1 7 63 27 1 8 27 21 1 9 36 13 1 10 46 19 1 11 54 23 1 12 19 24 1 13 19 10 1 14 13 12 1 15 13 9 1 16 12 2 1 17 12 6 1 18 2 59 1 19 24 57 1 20 24 25 1 21 48 20 1 22 67 28 1 23 55 23 1 24 23 10 1 25 23 53 1 26 21 50 1 27 21 26 1 28 21 11 1 29 60 26 1 30 49 20 1 31 20 6 1 32 20 47 1 33 10 9 1 34 10 14 1 35 9 32 1 36 9 8 1 37 58 25 1 38 6 11 1 39 6 7 1 40 25 1 1 41 25 22 1 42 28 26 1 43 28 29 1 44 28 66 1 45 26 61 1 46 33 11 1 47 11 17 1 48 29 4 1 49 29 5 2 50 4 68 1 51 31 8 1 52 37 14 1 53 14 22 1 54 14 18 1 55 8 7 1 56 8 16 1 57 7 30 1 58 7 15 1 59 22 51 1 60 22 52 1 61 17 41 1 62 17 15 1 63 17 42 1 64 62 3 1 65 18 43 1 66 18 16 1 67 18 44 1 68 15 39 1 69 15 38 1 70 16 3 1 71 16 40 1