@MOLECULE (3beta,5alpha,7beta)-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5528 -2.5906 0.6059 O.3 1 UNL11 -0.5656 2 O -6.9759 0.5166 0.4948 O.3 1 UNL11 -0.5730 3 O 1.3922 -2.7167 -1.2554 O.2 1 UNL11 -0.4834 4 O -1.3082 2.9022 -0.8872 O.2 1 UNL11 -0.4727 5 O 7.3198 -0.5477 2.0957 O.3 1 UNL11 -0.5717 6 O 5.7845 -1.5299 0.8183 O.2 1 UNL11 -0.5136 7 C 1.4825 0.6607 -0.2967 C.3 1 UNL11 0.0848 8 C 0.6669 -0.3856 -1.1507 C.3 1 UNL11 -0.1024 9 C -2.6996 0.6003 0.4620 C.3 1 UNL11 0.0986 10 C -3.4774 -0.6079 -0.1449 C.3 1 UNL11 -0.1424 11 C 2.9176 0.5361 -0.8971 C.3 1 UNL11 -0.1282 12 C -0.6997 -0.5135 -0.5492 C.2 1 UNL11 0.0012 13 C -1.3496 0.6225 -0.2288 C.2 1 UNL11 -0.1827 14 C -4.9788 -0.7246 0.2392 C.3 1 UNL11 0.0786 15 C 0.8181 2.0249 -0.4396 C.3 1 UNL11 -0.4075 16 C -2.7270 -1.9043 0.1670 C.3 1 UNL11 -0.3100 17 C -1.2923 -1.8892 -0.3795 C.3 1 UNL11 0.1497 18 C -3.4999 1.8939 0.2142 C.3 1 UNL11 -0.2880 19 C 3.0563 -0.9863 -1.1555 C.3 1 UNL11 -0.4102 20 C 1.6562 -1.5463 -1.1836 C.2 1 UNL11 0.5074 21 C -5.6498 0.6548 0.0037 C.3 1 UNL11 0.1356 22 C -0.6971 1.9237 -0.5282 C.2 1 UNL11 0.4874 23 C 4.0624 1.0689 -0.0166 C.3 1 UNL11 -0.0854 24 C -4.9328 1.7914 0.7340 C.3 1 UNL11 -0.3331 25 C 1.4769 0.2401 1.1790 C.3 1 UNL11 -0.4749 26 C 0.4872 -0.0037 -2.6330 C.3 1 UNL11 -0.4467 27 C -2.3881 0.4714 1.9636 C.3 1 UNL11 -0.4607 28 C -5.2215 -1.1979 1.6734 C.3 1 UNL11 -0.4520 29 C -5.6631 -1.7232 -0.7182 C.3 1 UNL11 -0.4671 30 C 5.4198 0.8480 -0.7234 C.3 1 UNL11 -0.2746 31 C 3.8912 2.5613 0.2858 C.3 1 UNL11 -0.4547 32 C 6.5633 0.7264 0.2869 C.3 1 UNL11 -0.3487 33 C 6.4686 -0.5647 1.0351 C.2 1 UNL11 0.6530 34 H -3.4567 -0.4519 -1.2568 H 1 UNL11 0.1404 35 H 2.9461 1.0831 -1.8669 H 1 UNL11 0.1389 36 H 1.1907 2.5654 -1.3337 H 1 UNL11 0.1746 37 H 1.0706 2.6910 0.4113 H 1 UNL11 0.1770 38 H -3.2657 -2.7796 -0.2401 H 1 UNL11 0.1498 39 H -2.6874 -2.0783 1.2651 H 1 UNL11 0.1759 40 H -1.2259 -2.4425 -1.3481 H 1 UNL11 0.1309 41 H -2.9940 2.7549 0.6934 H 1 UNL11 0.1551 42 H -3.5076 2.1303 -0.8694 H 1 UNL11 0.1583 43 H 3.5910 -1.2119 -2.0933 H 1 UNL11 0.1727 44 H 3.6568 -1.4865 -0.3626 H 1 UNL11 0.2058 45 H -5.7262 0.8712 -1.0861 H 1 UNL11 0.1130 46 H 4.0635 0.5003 0.9463 H 1 UNL11 0.1503 47 H -5.4624 2.7488 0.5785 H 1 UNL11 0.1355 48 H -4.9505 1.6167 1.8259 H 1 UNL11 0.1549 49 H 0.4555 0.1797 1.5826 H 1 UNL11 0.1720 50 H 2.0292 0.9462 1.8067 H 1 UNL11 0.1496 51 H 1.9221 -0.7513 1.3284 H 1 UNL11 0.1602 52 H -0.1180 0.9035 -2.7536 H 1 UNL11 0.1648 53 H -0.0312 -0.8069 -3.1752 H 1 UNL11 0.1620 54 H 1.4402 0.1770 -3.1411 H 1 UNL11 0.1523 55 H -3.3035 0.4100 2.5619 H 1 UNL11 0.1531 56 H -1.7956 -0.4288 2.1758 H 1 UNL11 0.1630 57 H -1.8193 1.3349 2.3224 H 1 UNL11 0.1415 58 H -6.2996 -1.2211 1.8918 H 1 UNL11 0.1635 59 H -4.8309 -2.2059 1.8421 H 1 UNL11 0.1418 60 H -4.7641 -0.5318 2.4117 H 1 UNL11 0.1446 61 H -5.4787 -1.4801 -1.7680 H 1 UNL11 0.1386 62 H -5.3266 -2.7492 -0.5448 H 1 UNL11 0.1438 63 H -6.7512 -1.7083 -0.5638 H 1 UNL11 0.1624 64 H 5.6219 1.6791 -1.4250 H 1 UNL11 0.1452 65 H 5.3915 -0.0646 -1.3521 H 1 UNL11 0.1578 66 H 4.7808 2.9747 0.7738 H 1 UNL11 0.1417 67 H 3.0481 2.7432 0.9619 H 1 UNL11 0.1489 68 H 3.7178 3.1435 -0.6256 H 1 UNL11 0.1451 69 H 0.2366 -3.0016 0.1959 H 1 UNL11 0.3367 70 H -7.4358 1.3739 0.4910 H 1 UNL11 0.3103 71 H 6.5630 1.5828 0.9971 H 1 UNL11 0.1834 72 H 7.5497 0.7832 -0.2239 H 1 UNL11 0.1788 73 H 7.3102 -1.3797 2.6295 H 1 UNL11 0.3586 @BOND 1 1 17 1 2 1 69 1 3 2 21 1 4 2 70 1 5 3 20 2 6 4 22 2 7 5 33 1 8 5 73 1 9 6 33 2 10 7 8 1 11 7 15 1 12 7 25 1 13 8 12 1 14 8 20 1 15 8 26 1 16 9 10 1 17 9 13 1 18 9 18 1 19 9 27 1 20 10 14 1 21 10 16 1 22 10 34 1 23 11 7 1 24 11 19 1 25 11 23 1 26 11 35 1 27 12 13 2 28 12 17 1 29 13 22 1 30 14 21 1 31 14 28 1 32 14 29 1 33 15 22 1 34 15 36 1 35 15 37 1 36 16 17 1 37 16 38 1 38 16 39 1 39 17 40 1 40 18 24 1 41 18 41 1 42 18 42 1 43 19 20 1 44 19 43 1 45 19 44 1 46 21 24 1 47 21 45 1 48 23 30 1 49 23 31 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 29 63 1 68 30 32 1 69 30 64 1 70 30 65 1 71 31 66 1 72 31 67 1 73 31 68 1 74 32 33 1 75 32 71 1 76 32 72 1