@MOLECULE 4-beta,15-diacetoxy-3-alpha,8-alpha-dihydroxy-12,13-epoxytrichothec-9-ene 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2332 -1.4035 2.2770 O.3 1 UNL1111111111 -0.3229 2 O 0.0011 -2.6006 -0.3685 O.3 1 UNL1111111111 -0.3781 3 O -3.1418 0.4038 -0.2125 O.3 1 UNL1111111111 -0.4225 4 O -2.1192 -2.1118 -2.0857 O.3 1 UNL1111111111 -0.5402 5 O 0.9457 2.1913 -0.0701 O.3 1 UNL1111111111 -0.4041 6 O 3.8991 0.3047 0.6872 O.3 1 UNL1111111111 -0.5854 7 O -2.6784 2.2661 -1.3923 O.2 1 UNL1111111111 -0.5152 8 O 3.1116 2.5674 -0.5533 O.2 1 UNL1111111111 -0.5483 9 C -0.8827 -0.0818 0.5683 C.3 1 UNL1111111111 0.0077 10 C -1.1689 -1.3773 1.3309 C.3 1 UNL1111111111 0.0764 11 C 0.5713 -0.1966 -0.0020 C.3 1 UNL1111111111 -0.0269 12 C -1.2645 -2.4101 0.2153 C.3 1 UNL1111111111 0.0207 13 C -1.9175 -0.1933 -0.6110 C.3 1 UNL1111111111 0.0567 14 C -0.9131 -1.6866 2.7551 C.3 1 UNL1111111111 -0.1408 15 C -2.2547 -1.7097 -0.7524 C.3 1 UNL1111111111 0.0724 16 C 0.6181 -1.4402 -0.9370 C.3 1 UNL1111111111 0.0815 17 C -1.1106 1.1614 1.4015 C.3 1 UNL1111111111 -0.4493 18 C 1.5939 -0.3309 1.1327 C.3 1 UNL1111111111 -0.3429 19 C 0.9193 1.0197 -0.8834 C.3 1 UNL1111111111 -0.0566 20 C 3.0083 -0.7790 0.7228 C.3 1 UNL1111111111 0.1483 21 C 2.0001 -1.8962 -1.2732 C.2 1 UNL1111111111 -0.2616 22 C 3.0801 -1.5609 -0.5628 C.2 1 UNL1111111111 0.0373 23 C -3.4256 1.6485 -0.6791 C.2 1 UNL1111111111 0.6344 24 C 4.4576 -1.9536 -0.9648 C.3 1 UNL1111111111 -0.4597 25 C 2.0734 2.9365 -0.0542 C.2 1 UNL1111111111 0.6451 26 C -4.7602 2.0683 -0.1682 C.3 1 UNL1111111111 -0.5115 27 C 1.8195 4.2276 0.6398 C.3 1 UNL1111111111 -0.5104 28 H -1.5571 -3.4299 0.5214 H 1 UNL1111111111 0.1676 29 H -1.5646 0.2509 -1.5626 H 1 UNL1111111111 0.1668 30 H -0.7463 -2.7102 3.0832 H 1 UNL1111111111 0.1549 31 H -0.5026 -0.9380 3.4298 H 1 UNL1111111111 0.1548 32 H -3.3186 -1.9117 -0.4972 H 1 UNL1111111111 0.1697 33 H 0.0678 -1.2087 -1.8861 H 1 UNL1111111111 0.1354 34 H -1.1632 2.0641 0.7741 H 1 UNL1111111111 0.1709 35 H -2.0574 1.0929 1.9585 H 1 UNL1111111111 0.1649 36 H -0.3107 1.3235 2.1322 H 1 UNL1111111111 0.1511 37 H 1.2269 -1.0650 1.8763 H 1 UNL1111111111 0.1595 38 H 1.6778 0.6317 1.6790 H 1 UNL1111111111 0.1672 39 H 0.1285 1.2522 -1.6259 H 1 UNL1111111111 0.1569 40 H 1.8810 0.8662 -1.4113 H 1 UNL1111111111 0.1608 41 H 3.4522 -1.3976 1.5498 H 1 UNL1111111111 0.1480 42 H 2.0636 -2.5307 -2.1544 H 1 UNL1111111111 0.1613 43 H -1.3177 -2.6703 -2.2078 H 1 UNL1111111111 0.3324 44 H 4.5228 -2.2879 -2.0076 H 1 UNL1111111111 0.1536 45 H 4.8396 -2.7691 -0.3329 H 1 UNL1111111111 0.1609 46 H 5.1591 -1.1076 -0.8449 H 1 UNL1111111111 0.1819 47 H 3.6215 1.0094 0.0667 H 1 UNL1111111111 0.3505 48 H -5.1530 1.3860 0.6032 H 1 UNL1111111111 0.1884 49 H -5.4943 2.0971 -0.9899 H 1 UNL1111111111 0.1875 50 H -4.7109 3.0793 0.2647 H 1 UNL1111111111 0.1833 51 H 2.3829 4.2785 1.5861 H 1 UNL1111111111 0.1887 52 H 0.7541 4.3854 0.8724 H 1 UNL1111111111 0.1878 53 H 2.1578 5.0723 0.0163 H 1 UNL1111111111 0.1911 @BOND 1 1 10 1 2 1 14 1 3 2 12 1 4 2 16 1 5 3 13 1 6 3 23 1 7 4 15 1 8 4 43 1 9 5 19 1 10 5 25 1 11 6 20 1 12 6 47 1 13 7 23 2 14 8 25 2 15 9 10 1 16 9 11 1 17 9 13 1 18 9 17 1 19 10 12 1 20 10 14 1 21 11 16 1 22 11 18 1 23 11 19 1 24 12 15 1 25 12 28 1 26 13 15 1 27 13 29 1 28 14 30 1 29 14 31 1 30 15 32 1 31 16 21 1 32 16 33 1 33 17 34 1 34 17 35 1 35 17 36 1 36 18 20 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 22 1 42 20 41 1 43 21 22 2 44 21 42 1 45 22 24 1 46 23 26 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 27 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1