@MOLECULE methyl (1alpha,3alpha,5beta,17alpha)-1,3-dihydroxycholan-24-oate 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7793 2.9032 -1.2359 O.3 1 UNL1111 -0.5690 2 O 4.7520 1.5825 2.8772 O.3 1 UNL1111 -0.5692 3 O -6.4597 1.1511 -0.7973 O.3 1 UNL1111 -0.4241 4 O -5.6564 2.1043 1.0703 O.2 1 UNL1111 -0.5088 5 C 0.2905 -1.7540 0.0299 C.3 1 UNL1111 -0.1419 6 C -0.8640 -0.9710 -0.6495 C.3 1 UNL1111 0.0693 7 C 1.6491 -1.4180 -0.5884 C.3 1 UNL1111 -0.1231 8 C 1.9178 0.0948 -0.3646 C.3 1 UNL1111 -0.1171 9 C 3.2958 0.4877 -0.9513 C.3 1 UNL1111 -0.0030 10 C -2.1328 -1.6469 -0.0244 C.3 1 UNL1111 -0.1355 11 C 4.4067 -0.3691 -0.2700 C.3 1 UNL1111 -0.1134 12 C -0.6145 0.5166 -0.3817 C.3 1 UNL1111 -0.2910 13 C 0.7629 0.9492 -0.9174 C.3 1 UNL1111 -0.2896 14 C -0.1662 -3.2156 -0.0472 C.3 1 UNL1111 -0.2840 15 C 2.7474 -2.2658 0.0711 C.3 1 UNL1111 -0.2824 16 C -1.6998 -3.1376 0.1197 C.3 1 UNL1111 -0.2818 17 C 4.1326 -1.8723 -0.4462 C.3 1 UNL1111 -0.2765 18 C 3.6907 1.9705 -0.6873 C.3 1 UNL1111 0.1451 19 C -0.9455 -1.1979 -2.1709 C.3 1 UNL1111 -0.4625 20 C 4.5515 -0.0461 1.2259 C.3 1 UNL1111 -0.3212 21 C -2.6150 -1.0083 1.2965 C.3 1 UNL1111 -0.0876 22 C 3.3528 0.2726 -2.4729 C.3 1 UNL1111 -0.4665 23 C 3.7454 2.3174 0.8022 C.3 1 UNL1111 -0.3746 24 C 4.8145 1.4446 1.4654 C.3 1 UNL1111 0.1650 25 C -3.4734 0.2511 1.0411 C.3 1 UNL1111 -0.2760 26 C -3.4206 -1.9772 2.1760 C.3 1 UNL1111 -0.4529 27 C -4.7875 -0.0408 0.3101 C.3 1 UNL1111 -0.3457 28 C -5.6367 1.1923 0.2863 C.2 1 UNL1111 0.6027 29 C -7.3520 2.2490 -0.9496 C.3 1 UNL1111 -0.1680 30 H 0.3209 -1.4600 1.1098 H 1 UNL1111 0.1396 31 H 1.6296 -1.6360 -1.6792 H 1 UNL1111 0.1379 32 H 1.9575 0.2684 0.7410 H 1 UNL1111 0.1457 33 H -2.9701 -1.5954 -0.7536 H 1 UNL1111 0.1323 34 H 5.3780 -0.1342 -0.7710 H 1 UNL1111 0.1287 35 H -0.6623 0.7305 0.7026 H 1 UNL1111 0.1414 36 H -1.3985 1.1335 -0.8595 H 1 UNL1111 0.1405 37 H 0.7582 0.9227 -2.0200 H 1 UNL1111 0.1318 38 H 0.9242 2.0114 -0.6334 H 1 UNL1111 0.1642 39 H 0.2975 -3.8337 0.7351 H 1 UNL1111 0.1319 40 H 0.1103 -3.6729 -1.0100 H 1 UNL1111 0.1349 41 H 2.5636 -3.3382 -0.1290 H 1 UNL1111 0.1349 42 H 2.7045 -2.1553 1.1711 H 1 UNL1111 0.1417 43 H -2.2053 -3.7497 -0.6431 H 1 UNL1111 0.1285 44 H -1.9928 -3.5653 1.0883 H 1 UNL1111 0.1391 45 H 4.9092 -2.4584 0.0808 H 1 UNL1111 0.1357 46 H 4.2276 -2.1471 -1.5135 H 1 UNL1111 0.1359 47 H 4.6760 2.1813 -1.1708 H 1 UNL1111 0.1120 48 H -0.0267 -0.8902 -2.6795 H 1 UNL1111 0.1453 49 H -1.1082 -2.2527 -2.4132 H 1 UNL1111 0.1436 50 H -1.7685 -0.6221 -2.6067 H 1 UNL1111 0.1434 51 H 3.6433 -0.3463 1.7874 H 1 UNL1111 0.1673 52 H 5.3701 -0.6429 1.6704 H 1 UNL1111 0.1517 53 H -1.7130 -0.6930 1.8796 H 1 UNL1111 0.1401 54 H 4.3410 0.5133 -2.8791 H 1 UNL1111 0.1440 55 H 3.1413 -0.7706 -2.7383 H 1 UNL1111 0.1572 56 H 2.6125 0.8831 -3.0002 H 1 UNL1111 0.1399 57 H 2.7574 2.1590 1.2769 H 1 UNL1111 0.1743 58 H 3.9592 3.3943 0.9293 H 1 UNL1111 0.1566 59 H 5.8388 1.7393 1.1472 H 1 UNL1111 0.1113 60 H -3.6925 0.7408 2.0145 H 1 UNL1111 0.1594 61 H -2.8966 1.0015 0.4685 H 1 UNL1111 0.1504 62 H -2.7665 -2.6867 2.6954 H 1 UNL1111 0.1419 63 H -4.1414 -2.5565 1.5906 H 1 UNL1111 0.1424 64 H -3.9770 -1.4386 2.9522 H 1 UNL1111 0.1477 65 H 2.5517 2.6714 -2.1569 H 1 UNL1111 0.3172 66 H 4.7578 2.5211 3.1376 H 1 UNL1111 0.3146 67 H -5.3509 -0.8548 0.8160 H 1 UNL1111 0.1794 68 H -4.5977 -0.4113 -0.7197 H 1 UNL1111 0.1769 69 H -7.9036 1.9970 -1.8622 H 1 UNL1111 0.1439 70 H -6.7871 3.1798 -1.0677 H 1 UNL1111 0.1396 71 H -8.0201 2.3165 -0.0846 H 1 UNL1111 0.1389 @BOND 1 1 18 1 2 1 65 1 3 2 24 1 4 2 66 1 5 3 28 1 6 3 29 1 7 4 28 2 8 5 6 1 9 5 7 1 10 5 14 1 11 5 30 1 12 6 10 1 13 6 12 1 14 6 19 1 15 7 8 1 16 7 15 1 17 7 31 1 18 8 9 1 19 8 13 1 20 8 32 1 21 9 11 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 21 1 26 10 33 1 27 11 17 1 28 11 20 1 29 11 34 1 30 12 13 1 31 12 35 1 32 12 36 1 33 13 37 1 34 13 38 1 35 14 16 1 36 14 39 1 37 14 40 1 38 15 17 1 39 15 41 1 40 15 42 1 41 16 43 1 42 16 44 1 43 17 45 1 44 17 46 1 45 18 23 1 46 18 47 1 47 19 48 1 48 19 49 1 49 19 50 1 50 20 24 1 51 20 51 1 52 20 52 1 53 21 25 1 54 21 26 1 55 21 53 1 56 22 54 1 57 22 55 1 58 22 56 1 59 23 24 1 60 23 57 1 61 23 58 1 62 24 59 1 63 25 27 1 64 25 60 1 65 25 61 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 28 1 70 27 67 1 71 27 68 1 72 29 69 1 73 29 70 1 74 29 71 1