@MOLECULE (3beta,7alpha)-3,7-dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl acetate 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2908 -1.4132 -1.3921 O.3 1 UNL1111111111 -0.3381 2 O -1.7955 1.6795 -0.1796 O.3 1 UNL1111111111 -0.3506 3 O -3.0321 1.2503 2.1661 O.3 1 UNL1111111111 -0.5379 4 O 0.8790 -1.2009 -1.7703 O.3 1 UNL1111111111 -0.5242 5 O 1.8679 -1.3656 0.7060 O.3 1 UNL1111111111 -0.4706 6 O 2.8576 0.5865 -1.3747 O.2 1 UNL1111111111 -0.4317 7 O 3.4946 -0.4488 1.9568 O.2 1 UNL1111111111 -0.4945 8 C -1.3369 -1.0880 0.2048 C.3 1 UNL1111111111 0.0806 9 C -2.3188 -0.5398 -0.8336 C.3 1 UNL1111111111 0.0608 10 C -0.1228 -0.1099 0.2181 C.3 1 UNL1111111111 -0.1008 11 C -2.8342 0.7327 -0.1621 C.3 1 UNL1111111111 0.0659 12 C -2.1715 -0.9434 1.5188 C.3 1 UNL1111111111 -0.3600 13 C -2.3426 -0.8120 -2.2864 C.3 1 UNL1111111111 -0.1299 14 C -3.1902 0.1916 1.2525 C.3 1 UNL1111111111 0.1017 15 C -0.6386 1.3257 0.5770 C.3 1 UNL1111111111 0.0669 16 C -0.9530 -2.5362 -0.0324 C.3 1 UNL1111111111 -0.4622 17 C 0.5319 0.0136 -1.1810 C.3 1 UNL1111111111 0.0518 18 C 0.8958 -0.5130 1.3046 C.3 1 UNL1111111111 -0.0387 19 C 0.3258 2.4317 0.2447 C.2 1 UNL1111111111 -0.1624 20 C 1.7486 0.9300 -1.0573 C.2 1 UNL1111111111 0.4093 21 C 1.4284 2.2674 -0.4947 C.2 1 UNL1111111111 -0.0840 22 C 2.3977 3.3469 -0.7998 C.3 1 UNL1111111111 -0.4350 23 C 3.1780 -1.1761 1.0555 C.2 1 UNL1111111111 0.6435 24 C 4.0398 -1.9927 0.1636 C.3 1 UNL1111111111 -0.5182 25 H -3.6602 1.2604 -0.6693 H 1 UNL1111111111 0.1624 26 H -1.5442 -0.7201 2.3932 H 1 UNL1111111111 0.1567 27 H -2.6889 -1.8886 1.7481 H 1 UNL1111111111 0.1551 28 H -2.7592 -0.0924 -2.9869 H 1 UNL1111111111 0.1529 29 H -1.6247 -1.5010 -2.7338 H 1 UNL1111111111 0.1700 30 H -4.2376 -0.1658 1.2843 H 1 UNL1111111111 0.1241 31 H -0.9106 1.3755 1.6623 H 1 UNL1111111111 0.1668 32 H -0.2111 -2.8911 0.6915 H 1 UNL1111111111 0.1554 33 H -1.8301 -3.1948 0.0244 H 1 UNL1111111111 0.1562 34 H -0.5266 -2.6871 -1.0356 H 1 UNL1111111111 0.1763 35 H -0.1890 0.4506 -1.9197 H 1 UNL1111111111 0.1786 36 H 0.4420 -1.1105 2.1161 H 1 UNL1111111111 0.1449 37 H 1.3884 0.3734 1.7553 H 1 UNL1111111111 0.1578 38 H 0.0380 3.4018 0.6531 H 1 UNL1111111111 0.1727 39 H -3.4014 1.0074 3.0385 H 1 UNL1111111111 0.3129 40 H 1.5325 -1.6688 -1.1962 H 1 UNL1111111111 0.3378 41 H 2.3649 3.6236 -1.8658 H 1 UNL1111111111 0.1644 42 H 3.4327 3.0184 -0.5958 H 1 UNL1111111111 0.1757 43 H 2.2228 4.2611 -0.2179 H 1 UNL1111111111 0.1556 44 H 4.2134 -1.4504 -0.7890 H 1 UNL1111111111 0.2094 45 H 3.5937 -2.9644 -0.0930 H 1 UNL1111111111 0.1832 46 H 5.0253 -2.1735 0.6213 H 1 UNL1111111111 0.1891 @BOND 1 1 9 1 2 1 13 1 3 2 11 1 4 2 15 1 5 3 14 1 6 3 39 1 7 4 17 1 8 4 40 1 9 5 18 1 10 5 23 1 11 6 20 2 12 7 23 2 13 8 9 1 14 8 10 1 15 8 12 1 16 8 16 1 17 9 11 1 18 9 13 1 19 10 15 1 20 10 17 1 21 10 18 1 22 11 14 1 23 11 25 1 24 12 14 1 25 12 26 1 26 12 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 15 19 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 35 17 20 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 21 2 40 19 38 1 41 20 21 1 42 21 22 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 24 1 47 24 44 1 48 24 45 1 49 24 46 1