@MOLECULE 12,13-epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3854 -3.2924 -0.7657 O.3 1 UNL1111111111 -0.3620 2 O 1.2677 -0.7819 1.8909 O.3 1 UNL1111111111 -0.4033 3 O 4.2232 -1.6698 -1.2471 O.3 1 UNL1111111111 -0.5349 4 O 3.9840 -0.9821 2.0212 O.3 1 UNL1111111111 -0.5397 5 O 1.4336 2.8348 -0.1861 O.3 1 UNL1111111111 -0.4204 6 O -2.5026 0.5181 0.0727 O.3 1 UNL1111111111 -0.4523 7 O 0.7490 3.7523 -2.1237 O.2 1 UNL1111111111 -0.5163 8 O -2.5881 -1.4577 -0.9894 O.2 1 UNL1111111111 -0.5402 9 C 1.9538 -0.8220 -0.8622 C.3 1 UNL1111111111 -0.0297 10 C 1.2891 -2.0059 -0.1632 C.3 1 UNL1111111111 0.0690 11 C 1.2645 0.4545 -0.2911 C.3 1 UNL1111111111 -0.0216 12 C 1.8236 -1.9064 1.2572 C.3 1 UNL1111111111 0.0246 13 C 3.4358 -0.9520 -0.3425 C.3 1 UNL1111111111 0.0989 14 C 0.0742 -2.7379 -0.5773 C.3 1 UNL1111111111 -0.1047 15 C 3.3470 -1.7163 1.0138 C.3 1 UNL1111111111 0.0468 16 C 1.4552 0.4906 1.2598 C.3 1 UNL1111111111 0.0992 17 C 1.9185 -0.8917 -2.3780 C.3 1 UNL1111111111 -0.4505 18 C -0.2240 0.4989 -0.6904 C.3 1 UNL1111111111 -0.3325 19 C 1.9680 1.7031 -0.8693 C.3 1 UNL1111111111 -0.0514 20 C -1.1638 0.2389 0.4956 C.3 1 UNL1111111111 0.1233 21 C 0.4257 1.3289 1.9578 C.2 1 UNL1111111111 -0.2323 22 C -0.8614 1.1996 1.6118 C.2 1 UNL1111111111 0.0405 23 C -1.9884 1.9331 2.2336 C.3 1 UNL1111111111 -0.4430 24 C 0.8068 3.7885 -0.9215 C.2 1 UNL1111111111 0.6305 25 C -3.1327 -0.4316 -0.6627 C.2 1 UNL1111111111 0.6413 26 C 0.2369 4.8230 -0.0163 C.3 1 UNL1111111111 -0.5139 27 C -4.5264 0.0202 -0.9737 C.3 1 UNL1111111111 -0.3647 28 C -5.5546 -0.7850 -0.1503 C.3 1 UNL1111111111 -0.0384 29 C -5.2122 -0.7338 1.3420 C.3 1 UNL1111111111 -0.4603 30 C -5.6225 -2.2332 -0.6390 C.3 1 UNL1111111111 -0.4635 31 H 1.5631 -2.7359 1.9351 H 1 UNL1111111111 0.1665 32 H 3.9754 0.0096 -0.2485 H 1 UNL1111111111 0.1609 33 H -0.4594 -2.4855 -1.4940 H 1 UNL1111111111 0.1725 34 H -0.5514 -3.2498 0.1515 H 1 UNL1111111111 0.1573 35 H 3.8996 -2.6778 0.9682 H 1 UNL1111111111 0.1596 36 H 2.4898 0.8278 1.4954 H 1 UNL1111111111 0.1405 37 H 2.7433 -0.3186 -2.8267 H 1 UNL1111111111 0.1662 38 H 0.9828 -0.5109 -2.8039 H 1 UNL1111111111 0.1535 39 H 2.0249 -1.9275 -2.7345 H 1 UNL1111111111 0.1666 40 H -0.4470 -0.2315 -1.4946 H 1 UNL1111111111 0.1705 41 H -0.4798 1.4855 -1.1295 H 1 UNL1111111111 0.1658 42 H 1.8365 1.7803 -1.9650 H 1 UNL1111111111 0.1647 43 H 3.0472 1.7422 -0.6317 H 1 UNL1111111111 0.1465 44 H -1.1089 -0.8190 0.8490 H 1 UNL1111111111 0.1646 45 H 0.7817 1.9869 2.7378 H 1 UNL1111111111 0.1586 46 H 3.7985 -2.5226 -1.4920 H 1 UNL1111111111 0.3249 47 H 3.3289 -0.6310 2.6659 H 1 UNL1111111111 0.3310 48 H -1.6741 2.5605 3.0776 H 1 UNL1111111111 0.1524 49 H -2.7566 1.2364 2.6065 H 1 UNL1111111111 0.1646 50 H -2.4904 2.5834 1.4990 H 1 UNL1111111111 0.1645 51 H 0.2665 5.8173 -0.4889 H 1 UNL1111111111 0.1853 52 H -0.8177 4.5946 0.2054 H 1 UNL1111111111 0.1856 53 H 0.7660 4.8812 0.9460 H 1 UNL1111111111 0.1863 54 H -4.7192 -0.1110 -2.0594 H 1 UNL1111111111 0.1769 55 H -4.6443 1.1050 -0.7664 H 1 UNL1111111111 0.1725 56 H -6.5535 -0.3112 -0.3012 H 1 UNL1111111111 0.1334 57 H -6.0081 -1.1828 1.9464 H 1 UNL1111111111 0.1475 58 H -5.0740 0.2964 1.6884 H 1 UNL1111111111 0.1465 59 H -4.2884 -1.2825 1.5654 H 1 UNL1111111111 0.1557 60 H -5.9723 -2.2953 -1.6748 H 1 UNL1111111111 0.1441 61 H -6.3027 -2.8314 -0.0240 H 1 UNL1111111111 0.1453 62 H -4.6352 -2.7189 -0.6038 H 1 UNL1111111111 0.1712 @BOND 1 1 10 1 2 1 14 1 3 2 12 1 4 2 16 1 5 3 13 1 6 3 46 1 7 4 15 1 8 4 47 1 9 5 19 1 10 5 24 1 11 6 20 1 12 6 25 1 13 7 24 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 31 1 26 13 15 1 27 13 32 1 28 14 33 1 29 14 34 1 30 15 35 1 31 16 21 1 32 16 36 1 33 17 37 1 34 17 38 1 35 17 39 1 36 18 20 1 37 18 40 1 38 18 41 1 39 19 42 1 40 19 43 1 41 20 22 1 42 20 44 1 43 21 22 2 44 21 45 1 45 22 23 1 46 23 48 1 47 23 49 1 48 23 50 1 49 24 26 1 50 25 27 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 28 1 55 27 54 1 56 27 55 1 57 28 29 1 58 28 30 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1