@MOLECULE trichothec-9-ene-3-alpha,4-beta,15-triol, 12,13-epoxy- 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.5565 1.7978 -1.2819 O.3 1 UNL11111111 -0.3302 2 O 0.0688 -0.7024 -1.6865 O.3 1 UNL11111111 -0.3854 3 O -0.7662 -1.7037 2.0660 O.3 1 UNL11111111 -0.5393 4 O -2.6364 -2.5878 -0.4991 O.3 1 UNL11111111 -0.5366 5 O 0.3178 2.9743 0.2540 O.3 1 UNL11111111 -0.5901 6 C -0.9871 0.3597 0.7653 C.3 1 UNL11111111 0.0236 7 C -1.6739 0.5578 -0.5960 C.3 1 UNL11111111 0.0474 8 C 0.5477 0.4938 0.4873 C.3 1 UNL11111111 -0.0530 9 C -1.2957 -0.7113 -1.3501 C.3 1 UNL11111111 0.0358 10 C -1.5270 -1.0874 1.0645 C.3 1 UNL11111111 0.0725 11 C -2.8680 1.3924 -0.8588 C.3 1 UNL11111111 -0.1380 12 C -1.4739 -1.8369 -0.2899 C.3 1 UNL11111111 0.0461 13 C 0.8667 0.2855 -1.0265 C.3 1 UNL11111111 0.0975 14 C -1.4821 1.2685 1.8783 C.3 1 UNL11111111 -0.4652 15 C 1.3638 -0.5029 1.3232 C.3 1 UNL11111111 -0.2709 16 C 1.0529 1.9203 0.8316 C.3 1 UNL11111111 -0.0065 17 C 2.2612 -0.1842 -1.3117 C.2 1 UNL11111111 -0.2563 18 C 2.8738 -0.3764 1.0859 C.3 1 UNL11111111 -0.2984 19 C 3.1752 -0.4642 -0.3764 C.2 1 UNL11111111 0.0733 20 C 4.5637 -0.8852 -0.7262 C.3 1 UNL11111111 -0.4612 21 H -1.8261 -0.8962 -2.3008 H 1 UNL11111111 0.1649 22 H -2.5765 -1.0287 1.4358 H 1 UNL11111111 0.1270 23 H -3.5517 1.1609 -1.6732 H 1 UNL11111111 0.1577 24 H -3.3122 2.0037 -0.0756 H 1 UNL11111111 0.1606 25 H -0.6606 -2.5920 -0.3473 H 1 UNL11111111 0.1822 26 H 0.6774 1.2422 -1.5851 H 1 UNL11111111 0.1475 27 H -0.9421 1.0569 2.8131 H 1 UNL11111111 0.1668 28 H -1.3409 2.3368 1.6549 H 1 UNL11111111 0.1792 29 H -2.5483 1.1281 2.0884 H 1 UNL11111111 0.1431 30 H 1.0667 -1.5395 1.0486 H 1 UNL11111111 0.1720 31 H 1.1265 -0.3911 2.3973 H 1 UNL11111111 0.1543 32 H 2.0878 2.0727 0.4632 H 1 UNL11111111 0.1371 33 H 1.0247 2.1131 1.9196 H 1 UNL11111111 0.1323 34 H 2.4714 -0.2884 -2.3754 H 1 UNL11111111 0.1644 35 H 3.3985 -1.1790 1.6444 H 1 UNL11111111 0.1507 36 H 3.2695 0.5706 1.5040 H 1 UNL11111111 0.1515 37 H -1.1050 -2.6098 2.2359 H 1 UNL11111111 0.3225 38 H -3.4292 -2.0208 -0.5735 H 1 UNL11111111 0.3108 39 H -0.3883 2.6613 -0.3388 H 1 UNL11111111 0.3409 40 H 5.3148 -0.2973 -0.1810 H 1 UNL11111111 0.1549 41 H 4.7827 -0.7747 -1.7972 H 1 UNL11111111 0.1563 42 H 4.7285 -1.9434 -0.4743 H 1 UNL11111111 0.1582 @BOND 1 34 17 1 2 21 9 1 3 41 20 1 4 2 9 1 5 2 13 1 6 23 11 1 7 26 13 1 8 9 7 1 9 9 12 1 10 17 13 1 11 17 19 2 12 1 11 1 13 1 7 1 14 13 8 1 15 11 7 1 16 11 24 1 17 20 42 1 18 20 19 1 19 20 40 1 20 7 6 1 21 38 4 1 22 4 12 1 23 19 18 1 24 25 12 1 25 39 5 1 26 12 10 1 27 5 16 1 28 32 16 1 29 8 6 1 30 8 16 1 31 8 15 1 32 6 10 1 33 6 14 1 34 16 33 1 35 30 15 1 36 10 22 1 37 10 3 1 38 18 15 1 39 18 36 1 40 18 35 1 41 15 31 1 42 28 14 1 43 14 29 1 44 14 27 1 45 3 37 1