@MOLECULE (7alpha)-7-hydroxy-3-oxochol-4-en-24-oic acid 64 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7131 2.5434 -0.5521 O.3 1 UNL1111111111 -0.5490 2 O 6.9313 0.1958 -1.8298 O.2 1 UNL1111111111 -0.4584 3 O -6.8774 0.7531 -2.3901 O.3 1 UNL1111111111 -0.5763 4 O -7.5340 0.5668 -0.2713 O.2 1 UNL1111111111 -0.5098 5 C -1.0332 -0.5979 0.6470 C.3 1 UNL1111111111 0.0672 6 C -0.2703 0.7504 0.4751 C.3 1 UNL1111111111 -0.1331 7 C 1.2048 0.6115 0.8421 C.3 1 UNL1111111111 -0.1918 8 C 1.8442 -0.4113 -0.1257 C.3 1 UNL1111111111 -0.1239 9 C -2.4889 -0.1298 0.3434 C.3 1 UNL1111111111 -0.1424 10 C -0.4258 -1.5785 -0.3644 C.3 1 UNL1111111111 -0.3001 11 C -1.1241 1.7557 1.2584 C.3 1 UNL1111111111 -0.2823 12 C 3.3613 -0.6051 0.1728 C.3 1 UNL1111111111 0.0334 13 C 1.0811 -1.7503 -0.1020 C.3 1 UNL1111111111 -0.2763 14 C -2.5727 1.2597 1.0432 C.3 1 UNL1111111111 -0.2755 15 C 1.9135 1.9706 0.7175 C.3 1 UNL1111111111 0.1578 16 C -0.9344 -1.1692 2.0663 C.3 1 UNL1111111111 -0.4595 17 C -3.6241 -1.0623 0.8001 C.3 1 UNL1111111111 -0.0918 18 C 4.0523 0.7432 0.1943 C.2 1 UNL1111111111 0.0982 19 C 3.4148 1.8277 1.0039 C.3 1 UNL1111111111 -0.3732 20 C 3.9491 -1.4991 -0.9490 C.3 1 UNL1111111111 -0.2764 21 C 3.6066 -1.2653 1.5386 C.3 1 UNL1111111111 -0.4507 22 C -5.0082 -0.4245 0.5532 C.3 1 UNL1111111111 -0.2711 23 C 5.4748 -1.4779 -0.9869 C.3 1 UNL1111111111 -0.3818 24 C -3.5498 -2.4281 0.1072 C.3 1 UNL1111111111 -0.4542 25 C 5.2203 0.9754 -0.4228 C.2 1 UNL1111111111 -0.3640 26 C 5.9646 -0.0607 -1.1528 C.2 1 UNL1111111111 0.4891 27 C -5.2757 -0.1063 -0.9193 C.3 1 UNL1111111111 -0.3409 28 C -6.6631 0.4198 -1.0867 C.2 1 UNL1111111111 0.6458 29 H -0.3166 1.0487 -0.6062 H 1 UNL1111111111 0.1524 30 H 1.3045 0.2556 1.8924 H 1 UNL1111111111 0.1488 31 H 1.7558 0.0034 -1.1623 H 1 UNL1111111111 0.1386 32 H -2.5738 0.0136 -0.7574 H 1 UNL1111111111 0.1344 33 H -0.5934 -1.2182 -1.3959 H 1 UNL1111111111 0.1402 34 H -0.9233 -2.5627 -0.3053 H 1 UNL1111111111 0.1402 35 H -0.9845 2.7827 0.8852 H 1 UNL1111111111 0.1452 36 H -0.8598 1.7699 2.3263 H 1 UNL1111111111 0.1330 37 H 1.2289 -2.2543 0.8711 H 1 UNL1111111111 0.1425 38 H 1.4973 -2.4349 -0.8648 H 1 UNL1111111111 0.1366 39 H -3.0989 1.1870 2.0076 H 1 UNL1111111111 0.1362 40 H -3.1451 1.9677 0.4254 H 1 UNL1111111111 0.1359 41 H 1.4447 2.7315 1.3852 H 1 UNL1111111111 0.1442 42 H -1.3986 -0.4999 2.7991 H 1 UNL1111111111 0.1489 43 H 0.1044 -1.3179 2.3780 H 1 UNL1111111111 0.1441 44 H -1.4340 -2.1410 2.1374 H 1 UNL1111111111 0.1429 45 H -3.5320 -1.2245 1.9037 H 1 UNL1111111111 0.1382 46 H 3.5740 1.6207 2.0835 H 1 UNL1111111111 0.1684 47 H 3.9045 2.8095 0.8199 H 1 UNL1111111111 0.1746 48 H 3.5559 -1.1691 -1.9317 H 1 UNL1111111111 0.1474 49 H 3.5976 -2.5406 -0.8192 H 1 UNL1111111111 0.1469 50 H 3.2606 -2.3046 1.5512 H 1 UNL1111111111 0.1505 51 H 3.0866 -0.7379 2.3453 H 1 UNL1111111111 0.1476 52 H 4.6747 -1.2760 1.7881 H 1 UNL1111111111 0.1533 53 H -5.1129 0.4973 1.1597 H 1 UNL1111111111 0.1510 54 H -5.7966 -1.1051 0.9380 H 1 UNL1111111111 0.1537 55 H 5.8563 -2.1153 -1.8105 H 1 UNL1111111111 0.1722 56 H 5.9072 -1.9064 -0.0606 H 1 UNL1111111111 0.1683 57 H -3.4079 -2.3307 -0.9739 H 1 UNL1111111111 0.1441 58 H -4.4643 -3.0092 0.2724 H 1 UNL1111111111 0.1471 59 H -2.7173 -3.0256 0.4955 H 1 UNL1111111111 0.1427 60 H 5.7032 1.9530 -0.4124 H 1 UNL1111111111 0.1809 61 H 2.1751 2.0368 -1.2500 H 1 UNL1111111111 0.3171 62 H -4.5416 0.6339 -1.3084 H 1 UNL1111111111 0.1840 63 H -5.1372 -1.0095 -1.5537 H 1 UNL1111111111 0.1831 64 H -7.7802 1.1102 -2.5670 H 1 UNL1111111111 0.3557 @BOND 1 1 15 1 2 1 61 1 3 2 26 2 4 3 28 1 5 3 64 1 6 4 28 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 11 1 13 6 29 1 14 7 8 1 15 7 15 1 16 7 30 1 17 8 12 1 18 8 13 1 19 8 31 1 20 9 14 1 21 9 17 1 22 9 32 1 23 10 13 1 24 10 33 1 25 10 34 1 26 11 14 1 27 11 35 1 28 11 36 1 29 12 18 1 30 12 20 1 31 12 21 1 32 13 37 1 33 13 38 1 34 14 39 1 35 14 40 1 36 15 19 1 37 15 41 1 38 16 42 1 39 16 43 1 40 16 44 1 41 17 22 1 42 17 24 1 43 17 45 1 44 18 19 1 45 18 25 2 46 19 46 1 47 19 47 1 48 20 23 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 22 27 1 55 22 53 1 56 22 54 1 57 23 26 1 58 23 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 24 59 1 63 25 26 1 64 25 60 1 65 27 28 1 66 27 62 1 67 27 63 1