@MOLECULE (3alpha,4beta,8alpha,12r)-4,15-diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl valerate 67 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.8324 -1.1239 1.1672 C.3 1 UNL1 0.0767 2 C 1.4282 -1.7297 0.5967 C.3 1 UNL1 0.1154 3 C -1.0463 -1.5734 -1.0633 C.3 1 UNL1 0.0783 4 C -0.7317 -0.4713 -0.0127 C.3 1 UNL1 -0.0124 5 C -2.0801 0.0659 0.5685 C.3 1 UNL1 0.0058 6 C -3.2254 -1.9281 -0.0639 C.3 1 UNL1 0.0236 7 C -3.8681 -0.8269 -0.9493 C.3 1 UNL1 0.0672 8 C -3.0466 0.4541 -0.6097 C.3 1 UNL1 0.0573 9 C 0.0305 0.6430 -0.7645 C.3 1 UNL1 -0.0437 10 C 4.3384 0.4354 -0.0313 C.3 1 UNL1 -0.3596 11 C 5.8538 0.2552 0.0655 C.3 1 UNL1 -0.2524 12 C 6.5747 1.5297 -0.3897 C.3 1 UNL1 -0.2467 13 C 2.2933 -3.5492 -0.9331 C.3 1 UNL1 -0.4586 14 C -4.9911 3.4593 0.1690 C.3 1 UNL1 -0.5147 15 C -1.8936 1.2174 1.5364 C.3 1 UNL1 -0.4491 16 C 8.0899 1.3602 -0.2814 C.3 1 UNL1 -0.4402 17 C 1.8547 3.2275 1.0800 C.3 1 UNL1 -0.5174 18 H -3.1910 -1.8541 -2.4987 H 1 UNL1 0.3340 19 O -2.9175 3.1108 -1.0319 O.2 1 UNL1 -0.5030 20 O 4.1051 -1.7480 1.0191 O.2 1 UNL1 -0.5231 21 O 2.1236 2.2771 -1.1288 O.2 1 UNL1 -0.5258 22 C -3.6465 -1.1191 2.4086 C.3 1 UNL1 -0.1525 23 C 0.1590 -1.0377 1.1025 C.3 1 UNL1 -0.3126 24 O -3.7981 -1.0985 -2.3189 O.3 1 UNL1 -0.5367 25 C -3.8538 2.6883 -0.4074 C.2 1 UNL1 0.6377 26 C 3.6342 -0.7872 0.4664 C.2 1 UNL1 0.6117 27 C 1.5434 2.3330 -0.0748 C.2 1 UNL1 0.6358 28 O -4.0199 1.3685 -0.1229 O.3 1 UNL1 -0.4400 29 O 2.3079 -0.6646 0.2108 O.3 1 UNL1 -0.4389 30 O 0.4731 1.5650 0.2345 O.3 1 UNL1 -0.4087 31 C 1.2008 -2.5908 -0.6158 C.2 1 UNL1 0.0349 32 O -2.3897 -1.8019 2.3274 O.3 1 UNL1 -0.3096 33 C 0.0846 -2.5134 -1.3459 C.2 1 UNL1 -0.2274 34 O -2.0919 -2.4780 -0.6816 O.3 1 UNL1 -0.3795 35 H -1.3784 -1.0861 -2.0164 H 1 UNL1 0.1333 36 H -3.8557 -2.8171 0.1182 H 1 UNL1 0.1669 37 H -3.6634 -0.2573 3.0703 H 1 UNL1 0.1554 38 H -4.5156 -1.7632 2.5127 H 1 UNL1 0.1510 39 H 1.8994 -2.3198 1.4227 H 1 UNL1 0.1585 40 H -0.4039 -1.7819 1.7054 H 1 UNL1 0.1799 41 H 0.4417 -0.2260 1.8047 H 1 UNL1 0.1702 42 H -0.0919 -3.1710 -2.1963 H 1 UNL1 0.1621 43 H 2.3403 -4.3553 -0.1829 H 1 UNL1 0.1676 44 H 2.1748 -4.0275 -1.9134 H 1 UNL1 0.1543 45 H 3.2818 -3.0618 -0.9247 H 1 UNL1 0.1729 46 H -4.9504 -0.6808 -0.7450 H 1 UNL1 0.1622 47 H -2.5291 0.8727 -1.4950 H 1 UNL1 0.1706 48 H -4.6288 4.3678 0.6746 H 1 UNL1 0.1835 49 H -5.6782 3.7822 -0.6303 H 1 UNL1 0.1870 50 H -5.5796 2.8746 0.8925 H 1 UNL1 0.1837 51 H 0.9004 0.2348 -1.3196 H 1 UNL1 0.1711 52 H -0.6067 1.2198 -1.4587 H 1 UNL1 0.1409 53 H -1.5035 2.1118 1.0257 H 1 UNL1 0.1753 54 H -2.8369 1.5082 2.0137 H 1 UNL1 0.1468 55 H -1.1839 0.9647 2.3345 H 1 UNL1 0.1601 56 H 4.0077 1.3234 0.5484 H 1 UNL1 0.1757 57 H 4.0261 0.6627 -1.0781 H 1 UNL1 0.1984 58 H 6.1423 -0.0027 1.1041 H 1 UNL1 0.1519 59 H 6.1771 -0.6086 -0.5476 H 1 UNL1 0.1488 60 H 6.2935 1.7733 -1.4327 H 1 UNL1 0.1398 61 H 6.2467 2.3928 0.2197 H 1 UNL1 0.1323 62 H 8.6157 2.2616 -0.6140 H 1 UNL1 0.1389 63 H 8.3989 1.1609 0.7510 H 1 UNL1 0.1427 64 H 8.4459 0.5263 -0.8971 H 1 UNL1 0.1442 65 H 2.7716 3.8058 0.8928 H 1 UNL1 0.1811 66 H 1.0366 3.9442 1.2540 H 1 UNL1 0.1839 67 H 1.9851 2.6580 2.0124 H 1 UNL1 0.1831 @BOND 1 18 24 1 2 24 7 1 3 42 33 1 4 35 3 1 5 44 13 1 6 47 8 1 7 52 9 1 8 60 12 1 9 33 3 1 10 33 31 2 11 51 9 1 12 21 27 2 13 57 10 1 14 3 34 1 15 3 4 1 16 19 25 2 17 7 46 1 18 7 8 1 19 7 6 1 20 13 45 1 21 13 31 1 22 13 43 1 23 64 16 1 24 9 4 1 25 9 30 1 26 34 6 1 27 49 14 1 28 31 2 1 29 62 16 1 30 8 28 1 31 8 5 1 32 59 11 1 33 25 28 1 34 25 14 1 35 12 16 1 36 12 11 1 37 12 61 1 38 16 63 1 39 27 30 1 40 27 17 1 41 6 36 1 42 6 1 1 43 10 11 1 44 10 26 1 45 10 56 1 46 4 5 1 47 4 23 1 48 11 58 1 49 14 48 1 50 14 50 1 51 29 26 1 52 29 2 1 53 26 20 2 54 5 1 1 55 5 15 1 56 2 23 1 57 2 39 1 58 65 17 1 59 53 15 1 60 17 66 1 61 17 67 1 62 23 40 1 63 23 41 1 64 1 32 1 65 1 22 1 66 15 54 1 67 15 55 1 68 32 22 1 69 22 38 1 70 22 37 1