@MOLECULE (5beta,17alpha)-3-oxocholan-24-oic acid 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4844 3.0062 -1.2627 O.2 1 UNL1111111111 -0.4775 2 O 4.0400 3.7888 -0.4775 O.3 1 UNL1111111111 -0.5818 3 O 2.2876 2.5464 0.0889 O.2 1 UNL1111111111 -0.5129 4 C 1.2687 -1.5111 0.6942 C.3 1 UNL1111111111 0.0689 5 C 0.3591 -1.6098 -0.5597 C.3 1 UNL1111111111 -0.1405 6 C -1.1275 -1.6304 -0.1926 C.3 1 UNL1111111111 -0.1205 7 C -1.4473 -0.2844 0.5073 C.3 1 UNL1111111111 -0.1251 8 C -2.9519 -0.1771 0.8577 C.3 1 UNL1111111111 0.0653 9 C 2.6956 -1.7158 0.0747 C.3 1 UNL1111111111 -0.1410 10 C 0.9503 -0.1833 1.3873 C.3 1 UNL1111111111 -0.3081 11 C -0.5451 -0.0974 1.7419 C.3 1 UNL1111111111 -0.2750 12 C 0.9135 -2.8223 -1.3156 C.3 1 UNL1111111111 -0.2818 13 C -3.8045 -0.3578 -0.4292 C.3 1 UNL1111111111 -0.0998 14 C -1.9825 -1.8067 -1.4565 C.3 1 UNL1111111111 -0.2796 15 C 2.4333 -2.7741 -1.0397 C.3 1 UNL1111111111 -0.2788 16 C -3.4736 -1.6860 -1.1318 C.3 1 UNL1111111111 -0.2810 17 C -3.2964 1.2003 1.4782 C.3 1 UNL1111111111 -0.2824 18 C 1.0537 -2.6602 1.6978 C.3 1 UNL1111111111 -0.4627 19 C 3.3717 -0.4202 -0.4371 C.3 1 UNL1111111111 -0.0932 20 C -3.3688 -1.2424 1.8889 C.3 1 UNL1111111111 -0.4682 21 C -3.6273 0.8031 -1.4218 C.3 1 UNL1111111111 -0.3996 22 C -3.0575 2.3687 0.5238 C.3 1 UNL1111111111 -0.3841 23 C -3.8043 2.1441 -0.7638 C.2 1 UNL1111111111 0.4942 24 C 4.0488 0.3033 0.7508 C.3 1 UNL1111111111 -0.2748 25 C 4.4362 -0.7041 -1.5066 C.3 1 UNL1111111111 -0.4540 26 C 4.5717 1.6992 0.4027 C.3 1 UNL1111111111 -0.3460 27 C 3.4834 2.6453 0.0168 C.2 1 UNL1111111111 0.6586 28 H 0.5430 -0.7008 -1.1881 H 1 UNL1111111111 0.1418 29 H -1.3353 -2.4731 0.5031 H 1 UNL1111111111 0.1373 30 H -1.2063 0.5365 -0.2130 H 1 UNL1111111111 0.1422 31 H 3.3683 -2.1649 0.8372 H 1 UNL1111111111 0.1297 32 H 1.2146 0.6724 0.7321 H 1 UNL1111111111 0.1686 33 H 1.5511 -0.0662 2.3065 H 1 UNL1111111111 0.1327 34 H -0.7908 -0.8490 2.5127 H 1 UNL1111111111 0.1353 35 H -0.7414 0.8898 2.2018 H 1 UNL1111111111 0.1370 36 H 0.6941 -2.7699 -2.3918 H 1 UNL1111111111 0.1319 37 H 0.4692 -3.7616 -0.9515 H 1 UNL1111111111 0.1354 38 H -4.8800 -0.3833 -0.1233 H 1 UNL1111111111 0.1339 39 H -1.7755 -2.7939 -1.9109 H 1 UNL1111111111 0.1335 40 H -1.6924 -1.0614 -2.2202 H 1 UNL1111111111 0.1390 41 H 2.7990 -3.7595 -0.7111 H 1 UNL1111111111 0.1284 42 H 2.9769 -2.5489 -1.9676 H 1 UNL1111111111 0.1386 43 H -4.0698 -1.7792 -2.0588 H 1 UNL1111111111 0.1355 44 H -3.7876 -2.5323 -0.4919 H 1 UNL1111111111 0.1377 45 H -2.7137 1.3515 2.4068 H 1 UNL1111111111 0.1448 46 H -4.3578 1.1976 1.7971 H 1 UNL1111111111 0.1429 47 H 1.2620 -3.6354 1.2477 H 1 UNL1111111111 0.1448 48 H 1.7073 -2.5447 2.5676 H 1 UNL1111111111 0.1389 49 H 0.0224 -2.6896 2.0638 H 1 UNL1111111111 0.1478 50 H 2.5889 0.2425 -0.8781 H 1 UNL1111111111 0.1523 51 H -3.0897 -2.2503 1.5643 H 1 UNL1111111111 0.1492 52 H -2.8895 -1.0710 2.8583 H 1 UNL1111111111 0.1449 53 H -4.4512 -1.2409 2.0537 H 1 UNL1111111111 0.1436 54 H -4.3447 0.6932 -2.2606 H 1 UNL1111111111 0.1680 55 H -2.6212 0.7678 -1.8903 H 1 UNL1111111111 0.1750 56 H -1.9752 2.4910 0.3093 H 1 UNL1111111111 0.1746 57 H -3.3732 3.3235 0.9916 H 1 UNL1111111111 0.1686 58 H 3.3417 0.3784 1.6002 H 1 UNL1111111111 0.1560 59 H 4.8908 -0.3153 1.1207 H 1 UNL1111111111 0.1436 60 H 3.9812 -1.0259 -2.4511 H 1 UNL1111111111 0.1462 61 H 5.0242 0.1896 -1.7401 H 1 UNL1111111111 0.1403 62 H 5.1321 -1.4849 -1.1832 H 1 UNL1111111111 0.1438 63 H 5.1276 2.1241 1.2694 H 1 UNL1111111111 0.1774 64 H 5.3273 1.6456 -0.4139 H 1 UNL1111111111 0.1836 65 H 3.3793 4.4686 -0.7504 H 1 UNL1111111111 0.3564 @BOND 1 1 23 2 2 2 27 1 3 2 65 1 4 3 27 2 5 4 5 1 6 4 9 1 7 4 10 1 8 4 18 1 9 5 6 1 10 5 12 1 11 5 28 1 12 6 7 1 13 6 14 1 14 6 29 1 15 7 8 1 16 7 11 1 17 7 30 1 18 8 13 1 19 8 17 1 20 8 20 1 21 9 15 1 22 9 19 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 16 1 33 13 21 1 34 13 38 1 35 14 16 1 36 14 39 1 37 14 40 1 38 15 41 1 39 15 42 1 40 16 43 1 41 16 44 1 42 17 22 1 43 17 45 1 44 17 46 1 45 18 47 1 46 18 48 1 47 18 49 1 48 19 24 1 49 19 25 1 50 19 50 1 51 20 51 1 52 20 52 1 53 20 53 1 54 21 23 1 55 21 54 1 56 21 55 1 57 22 23 1 58 22 56 1 59 22 57 1 60 24 26 1 61 24 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 25 62 1 66 26 27 1 67 26 63 1 68 26 64 1