@MOLECULE 7-oxolithocholic acid 66 69 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6359 2.8294 -0.3834 O.2 1 UNL1111111111 -0.4622 2 O 5.1113 -1.6935 -2.5190 O.3 1 UNL1111111111 -0.5720 3 O -7.0225 -2.1868 -0.0083 O.3 1 UNL1111111111 -0.5741 4 O -4.9029 -2.8327 0.1942 O.2 1 UNL1111111111 -0.5129 5 C -1.0967 0.7156 0.1504 C.3 1 UNL1111111111 0.0680 6 C 0.1821 1.5558 -0.1537 C.3 1 UNL1111111111 -0.1178 7 C 1.6749 -0.3988 0.2517 C.3 1 UNL1111111111 -0.1176 8 C 1.3808 1.0711 0.6538 C.3 1 UNL1111111111 -0.2435 9 C 2.9051 -0.9457 1.0223 C.3 1 UNL1111111111 0.0580 10 C -2.1509 1.5051 -0.6870 C.3 1 UNL1111111111 -0.1428 11 C -0.7982 -0.7151 -0.3196 C.3 1 UNL1111111111 -0.2987 12 C 0.4241 -1.2781 0.4271 C.3 1 UNL1111111111 -0.2720 13 C -0.2808 3.0051 0.0404 C.3 1 UNL1111111111 -0.2806 14 C 4.1470 -0.0497 0.7366 C.3 1 UNL1111111111 -0.0961 15 C -1.7356 2.9941 -0.4796 C.3 1 UNL1111111111 -0.2794 16 C 2.6208 1.8864 0.3652 C.2 1 UNL1111111111 0.4774 17 C 3.2425 -2.3930 0.5875 C.3 1 UNL1111111111 -0.2924 18 C 3.8696 1.4236 1.0763 C.3 1 UNL1111111111 -0.4066 19 C -1.4822 0.7175 1.6336 C.3 1 UNL1111111111 -0.4588 20 C -3.6360 1.2941 -0.3317 C.3 1 UNL1111111111 -0.0891 21 C 4.6066 -0.1464 -0.7279 C.3 1 UNL1111111111 -0.3571 22 C 2.6503 -0.9818 2.5395 C.3 1 UNL1111111111 -0.4672 23 C 3.6634 -2.4921 -0.8769 C.3 1 UNL1111111111 -0.3012 24 C 4.8860 -1.6017 -1.1201 C.3 1 UNL1111111111 0.1688 25 C -4.0453 -0.1778 -0.5159 C.3 1 UNL1111111111 -0.2793 26 C -4.5091 2.1853 -1.2297 C.3 1 UNL1111111111 -0.4549 27 C -5.4449 -0.4561 0.0409 C.3 1 UNL1111111111 -0.3431 28 C -5.6890 -1.9294 0.0839 C.2 1 UNL1111111111 0.6482 29 H 0.4372 1.4335 -1.2384 H 1 UNL1111111111 0.1487 30 H 1.9306 -0.4030 -0.8405 H 1 UNL1111111111 0.1508 31 H 1.1549 1.1361 1.7439 H 1 UNL1111111111 0.1648 32 H -2.0107 1.2372 -1.7588 H 1 UNL1111111111 0.1367 33 H -0.6191 -0.7334 -1.4103 H 1 UNL1111111111 0.1418 34 H -1.6661 -1.3809 -0.1475 H 1 UNL1111111111 0.1454 35 H 0.6324 -2.2985 0.0503 H 1 UNL1111111111 0.1404 36 H 0.1830 -1.3956 1.4992 H 1 UNL1111111111 0.1408 37 H -0.2295 3.3158 1.0943 H 1 UNL1111111111 0.1328 38 H 0.3560 3.7111 -0.5190 H 1 UNL1111111111 0.1575 39 H 4.9814 -0.4083 1.3882 H 1 UNL1111111111 0.1382 40 H -2.4020 3.4958 0.2382 H 1 UNL1111111111 0.1326 41 H -1.8185 3.5484 -1.4265 H 1 UNL1111111111 0.1342 42 H 4.0525 -2.7867 1.2325 H 1 UNL1111111111 0.1387 43 H 2.3767 -3.0553 0.7750 H 1 UNL1111111111 0.1441 44 H 4.7326 2.0574 0.7888 H 1 UNL1111111111 0.1717 45 H 3.7554 1.5602 2.1681 H 1 UNL1111111111 0.1641 46 H -2.3423 0.0655 1.8207 H 1 UNL1111111111 0.1453 47 H -0.6662 0.3620 2.2709 H 1 UNL1111111111 0.1433 48 H -1.7446 1.7243 1.9762 H 1 UNL1111111111 0.1467 49 H -3.7993 1.5870 0.7323 H 1 UNL1111111111 0.1357 50 H 3.8419 0.2795 -1.4084 H 1 UNL1111111111 0.1669 51 H 5.5094 0.4723 -0.8811 H 1 UNL1111111111 0.1427 52 H 1.8433 -1.6791 2.7913 H 1 UNL1111111111 0.1491 53 H 3.5412 -1.3062 3.0887 H 1 UNL1111111111 0.1447 54 H 2.3647 -0.0020 2.9338 H 1 UNL1111111111 0.1452 55 H 3.8999 -3.5374 -1.1511 H 1 UNL1111111111 0.1500 56 H 2.8413 -2.1953 -1.5572 H 1 UNL1111111111 0.1610 57 H 5.7904 -1.9974 -0.6083 H 1 UNL1111111111 0.1098 58 H -3.3136 -0.8397 -0.0019 H 1 UNL1111111111 0.1651 59 H -3.9939 -0.4560 -1.5855 H 1 UNL1111111111 0.1491 60 H -5.5723 2.0727 -0.9964 H 1 UNL1111111111 0.1397 61 H -4.2665 3.2460 -1.1053 H 1 UNL1111111111 0.1448 62 H -4.3735 1.9413 -2.2890 H 1 UNL1111111111 0.1468 63 H -6.2253 0.0535 -0.5654 H 1 UNL1111111111 0.1822 64 H -5.5528 -0.0389 1.0662 H 1 UNL1111111111 0.1786 65 H 5.7782 -1.0478 -2.8121 H 1 UNL1111111111 0.3143 66 H -7.2474 -3.1471 0.0228 H 1 UNL1111111111 0.3549 @BOND 1 1 16 2 2 2 24 1 3 2 65 1 4 3 28 1 5 3 66 1 6 4 28 2 7 5 6 1 8 5 10 1 9 5 11 1 10 5 19 1 11 6 8 1 12 6 13 1 13 6 29 1 14 7 8 1 15 7 9 1 16 7 12 1 17 7 30 1 18 8 16 1 19 8 31 1 20 9 14 1 21 9 17 1 22 9 22 1 23 10 15 1 24 10 20 1 25 10 32 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 35 1 30 12 36 1 31 13 15 1 32 13 37 1 33 13 38 1 34 14 18 1 35 14 21 1 36 14 39 1 37 15 40 1 38 15 41 1 39 16 18 1 40 17 23 1 41 17 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 19 48 1 48 20 25 1 49 20 26 1 50 20 49 1 51 21 24 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 23 24 1 58 23 55 1 59 23 56 1 60 24 57 1 61 25 27 1 62 25 58 1 63 25 59 1 64 26 60 1 65 26 61 1 66 26 62 1 67 27 28 1 68 27 63 1 69 27 64 1