@MOLECULE (7beta,23s,24e)-7,23-dihydroxy-3,11,15-trioxolanosta-8,24-dien-26-oic acid 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4624 1.1931 2.4400 O.3 1 UNL11 -0.5586 2 O -0.1016 3.0733 1.3116 O.2 1 UNL11 -0.4814 3 O 1.7256 -1.9823 -2.1706 O.2 1 UNL11 -0.4735 4 O 7.6149 -0.5943 -0.7226 O.2 1 UNL11 -0.4744 5 O -6.7689 1.8290 -1.1152 O.3 1 UNL11 -0.5522 6 O -6.9262 -2.6422 2.1172 O.3 1 UNL11 -0.5488 7 O -5.5230 -1.0629 2.8192 O.2 1 UNL11 -0.5030 8 C -0.6670 0.2869 -0.7617 C.3 1 UNL11 0.0844 9 C 0.3829 1.3997 -0.4042 C.3 1 UNL11 -0.1082 10 C -1.9441 1.1169 -1.0999 C.3 1 UNL11 -0.1314 11 C 3.4954 -0.9021 -0.1756 C.3 1 UNL11 0.1003 12 C 1.6331 0.7577 0.1147 C.2 1 UNL11 0.0220 13 C 4.3433 0.2404 0.4661 C.3 1 UNL11 -0.1360 14 C 2.1393 -0.3099 -0.5361 C.2 1 UNL11 -0.1921 15 C -0.0772 -0.5322 -1.8986 C.3 1 UNL11 -0.4110 16 C -1.9010 2.2584 -0.0516 C.3 1 UNL11 -0.4021 17 C 2.2904 1.4076 1.3098 C.3 1 UNL11 0.1429 18 C -0.4728 2.3403 0.4345 C.2 1 UNL11 0.5043 19 C 3.6240 0.7665 1.7069 C.3 1 UNL11 -0.3096 20 C 5.8269 -0.0770 0.7716 C.3 1 UNL11 -0.0084 21 C -3.2877 0.3632 -1.0559 C.3 1 UNL11 -0.0764 22 C 4.2566 -1.3788 -1.4311 C.3 1 UNL11 -0.2890 23 C 1.3309 -1.0091 -1.5726 C.2 1 UNL11 0.4894 24 C -0.9175 -0.6156 0.4524 C.3 1 UNL11 -0.4729 25 C 0.8225 2.2732 -1.6015 C.3 1 UNL11 -0.4442 26 C 3.2021 -2.0903 0.7499 C.3 1 UNL11 -0.4585 27 C 5.6671 -1.8648 -1.1091 C.3 1 UNL11 -0.3789 28 C 6.4735 -0.8149 -0.4003 C.2 1 UNL11 0.4640 29 C -4.4261 1.3461 -1.3959 C.3 1 UNL11 -0.3532 30 C 6.0478 -0.9510 2.0105 C.3 1 UNL11 -0.4537 31 C 6.5878 1.2482 0.9584 C.3 1 UNL11 -0.4522 32 C -3.3044 -0.8057 -2.0454 C.3 1 UNL11 -0.4571 33 C -5.8284 0.7615 -1.1392 C.3 1 UNL11 0.1478 34 C -5.9250 0.1679 0.2354 C.2 1 UNL11 -0.1149 35 C -6.1586 -1.1251 0.4926 C.2 1 UNL11 -0.0896 36 C -6.4349 -2.1993 -0.4937 C.3 1 UNL11 -0.4313 37 C -6.1392 -1.5545 1.9080 C.2 1 UNL11 0.6300 38 H -1.8250 1.5428 -2.1224 H 1 UNL11 0.1388 39 H 4.3632 1.0631 -0.3017 H 1 UNL11 0.1433 40 H -0.0510 0.0378 -2.8486 H 1 UNL11 0.1724 41 H -0.7054 -1.4192 -2.1277 H 1 UNL11 0.1810 42 H -2.5781 2.0604 0.8031 H 1 UNL11 0.1882 43 H -2.2295 3.2261 -0.4676 H 1 UNL11 0.1724 44 H 2.4045 2.5043 1.1338 H 1 UNL11 0.1336 45 H 4.2399 1.5019 2.2565 H 1 UNL11 0.1525 46 H 3.4336 -0.0502 2.4359 H 1 UNL11 0.1747 47 H -3.4467 -0.0348 -0.0221 H 1 UNL11 0.1555 48 H 4.2878 -0.5685 -2.1818 H 1 UNL11 0.1423 49 H 3.7137 -2.2164 -1.9220 H 1 UNL11 0.1837 50 H -1.3440 -0.0647 1.2994 H 1 UNL11 0.1611 51 H -1.6038 -1.4354 0.2141 H 1 UNL11 0.1558 52 H 0.0100 -1.0742 0.8240 H 1 UNL11 0.1688 53 H 1.4642 3.0980 -1.2605 H 1 UNL11 0.1633 54 H 1.4051 1.6980 -2.3316 H 1 UNL11 0.1643 55 H -0.0257 2.7138 -2.1350 H 1 UNL11 0.1519 56 H 2.6174 -1.7847 1.6264 H 1 UNL11 0.1564 57 H 2.6210 -2.8561 0.2188 H 1 UNL11 0.1568 58 H 4.1171 -2.5695 1.1101 H 1 UNL11 0.1482 59 H 6.1837 -2.1718 -2.0438 H 1 UNL11 0.1706 60 H 5.6322 -2.7807 -0.4836 H 1 UNL11 0.1691 61 H -4.3295 2.2730 -0.7945 H 1 UNL11 0.1630 62 H -4.3448 1.6643 -2.4505 H 1 UNL11 0.1419 63 H 5.7104 -0.4439 2.9221 H 1 UNL11 0.1561 64 H 5.5097 -1.9035 1.9486 H 1 UNL11 0.1507 65 H 7.1131 -1.1792 2.1476 H 1 UNL11 0.1544 66 H 6.2332 1.8066 1.8287 H 1 UNL11 0.1450 67 H 7.6630 1.0635 1.0983 H 1 UNL11 0.1653 68 H 6.4984 1.8938 0.0776 H 1 UNL11 0.1484 69 H -4.2964 -1.2680 -2.1015 H 1 UNL11 0.1458 70 H -3.0295 -0.4901 -3.0554 H 1 UNL11 0.1434 71 H -2.6103 -1.5993 -1.7399 H 1 UNL11 0.1524 72 H 0.8035 1.9152 2.5113 H 1 UNL11 0.3357 73 H -6.1354 0.0586 -1.9453 H 1 UNL11 0.1221 74 H -5.7884 0.8997 1.0415 H 1 UNL11 0.1835 75 H -6.7777 2.3014 -1.9689 H 1 UNL11 0.3145 76 H -7.3875 -2.7105 -0.2578 H 1 UNL11 0.1813 77 H -6.5235 -1.8356 -1.5251 H 1 UNL11 0.1506 78 H -5.6549 -2.9766 -0.4789 H 1 UNL11 0.1644 79 H -6.9344 -2.9392 3.0616 H 1 UNL11 0.3542 @BOND 1 1 17 1 2 1 72 1 3 2 18 2 4 3 23 2 5 4 28 2 6 5 33 1 7 5 75 1 8 6 37 1 9 6 79 1 10 7 37 2 11 8 9 1 12 8 15 1 13 8 24 1 14 9 12 1 15 9 18 1 16 9 25 1 17 10 8 1 18 10 16 1 19 10 21 1 20 10 38 1 21 11 13 1 22 11 14 1 23 11 22 1 24 11 26 1 25 12 14 2 26 12 17 1 27 13 19 1 28 13 20 1 29 13 39 1 30 14 23 1 31 15 23 1 32 15 40 1 33 15 41 1 34 16 18 1 35 16 42 1 36 16 43 1 37 17 19 1 38 17 44 1 39 19 45 1 40 19 46 1 41 20 28 1 42 20 30 1 43 20 31 1 44 21 29 1 45 21 32 1 46 21 47 1 47 22 27 1 48 22 48 1 49 22 49 1 50 24 50 1 51 24 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 26 58 1 59 27 28 1 60 27 59 1 61 27 60 1 62 29 33 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 32 71 1 74 33 34 1 75 33 73 1 76 34 35 2 77 34 74 1 78 35 36 1 79 35 37 1 80 36 76 1 81 36 77 1 82 36 78 1