@MOLECULE (3beta,4alpha,8alpha,12xi)-3,4,15-triacetoxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate 72 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0336 -3.0495 0.1867 O.3 1 UNL1 -0.2990 2 O -0.1322 -0.0981 -1.9612 O.3 1 UNL1 -0.3777 3 O -2.5461 -1.6050 1.3561 O.3 1 UNL1 -0.4389 4 O -2.8754 -0.2956 -1.6646 O.3 1 UNL1 -0.4361 5 O -1.6803 1.9935 1.1675 O.3 1 UNL1 -0.4479 6 O 3.7602 1.3956 -0.5753 O.3 1 UNL1 -0.4532 7 O -4.2035 -2.3266 2.5450 O.2 1 UNL1 -0.4520 8 O -3.8766 0.4385 -3.4383 O.2 1 UNL1 -0.4420 9 O -3.5681 2.6818 1.9738 O.2 1 UNL1 -0.4574 10 O 5.7985 1.1178 0.0689 O.2 1 UNL1 -0.4545 11 C -0.4432 -0.6241 0.7995 C.3 1 UNL1 0.0263 12 C 0.0900 -1.6751 -0.1754 C.3 1 UNL1 0.0692 13 C 0.1712 0.7411 0.3491 C.3 1 UNL1 -0.0174 14 C -0.6257 -1.3171 -1.4786 C.3 1 UNL1 0.0356 15 C -1.9817 -0.6694 0.4690 C.3 1 UNL1 0.0816 16 C -2.0925 -1.2425 -0.9796 C.3 1 UNL1 0.0255 17 C 1.3217 -2.4896 -0.0900 C.3 1 UNL1 -0.1630 18 C -0.3181 1.0350 -1.1013 C.3 1 UNL1 0.0904 19 C -0.1900 -0.9534 2.2566 C.3 1 UNL1 -0.4495 20 C 1.7157 0.7144 0.4527 C.3 1 UNL1 -0.3460 21 C -0.2676 1.9166 1.2540 C.3 1 UNL1 -0.0318 22 C 2.4440 0.9472 -0.8830 C.3 1 UNL1 0.1258 23 C 0.4910 2.1017 -1.7674 C.2 1 UNL1 -0.2579 24 C 1.8247 2.0765 -1.6684 C.2 1 UNL1 0.0575 25 C -3.8658 -1.5060 1.7332 C.2 1 UNL1 0.6249 26 C 2.7355 3.0706 -2.2810 C.3 1 UNL1 -0.4490 27 C -3.2670 -0.4821 -2.9645 C.2 1 UNL1 0.6323 28 C -2.3763 2.8453 1.9773 C.2 1 UNL1 0.6354 29 C -4.7279 -0.4576 1.1337 C.3 1 UNL1 -0.5608 30 C 4.7772 0.5556 -0.2338 C.2 1 UNL1 0.6062 31 C -2.9444 -1.7627 -3.6526 C.3 1 UNL1 -0.5487 32 C -1.6321 3.8750 2.7533 C.3 1 UNL1 -0.5502 33 C 4.6057 -0.9325 -0.2785 C.3 1 UNL1 -0.4067 34 C 5.1577 -1.5585 1.0206 C.3 1 UNL1 -0.0340 35 C 5.1576 -3.0841 0.8940 C.3 1 UNL1 -0.4572 36 C 4.3332 -1.1282 2.2371 C.3 1 UNL1 -0.4607 37 H -0.4511 -2.0136 -2.3171 H 1 UNL1 0.1570 38 H -2.4789 0.3195 0.5581 H 1 UNL1 0.1886 39 H -2.5855 -2.2357 -0.9864 H 1 UNL1 0.1567 40 H 1.8062 -2.8659 -0.9881 H 1 UNL1 0.1516 41 H 1.9814 -2.4349 0.7743 H 1 UNL1 0.1547 42 H -1.4065 1.2930 -1.1052 H 1 UNL1 0.1740 43 H 0.8520 -0.8114 2.5537 H 1 UNL1 0.1398 44 H -0.4520 -2.0088 2.4625 H 1 UNL1 0.1889 45 H -0.8262 -0.3562 2.9226 H 1 UNL1 0.1603 46 H 2.0602 -0.2389 0.8947 H 1 UNL1 0.1593 47 H 2.0809 1.4858 1.1653 H 1 UNL1 0.1644 48 H 0.0250 1.7427 2.3045 H 1 UNL1 0.1322 49 H 0.1571 2.8697 0.8836 H 1 UNL1 0.1391 50 H 2.4795 0.0276 -1.5107 H 1 UNL1 0.1458 51 H -0.0594 2.8428 -2.3340 H 1 UNL1 0.1688 52 H 3.3188 3.6032 -1.5086 H 1 UNL1 0.1784 53 H 2.2081 3.8255 -2.8782 H 1 UNL1 0.1556 54 H 3.4779 2.5870 -2.9356 H 1 UNL1 0.1679 55 H -4.6681 -0.4210 0.0341 H 1 UNL1 0.1960 56 H -4.4638 0.5552 1.4984 H 1 UNL1 0.2109 57 H -5.7853 -0.6166 1.4013 H 1 UNL1 0.1904 58 H -3.1848 -2.6491 -3.0497 H 1 UNL1 0.1815 59 H -1.8789 -1.8104 -3.9263 H 1 UNL1 0.1859 60 H -3.5136 -1.8474 -4.5948 H 1 UNL1 0.1895 61 H -1.0028 4.5067 2.1090 H 1 UNL1 0.1841 62 H -0.9896 3.4309 3.5271 H 1 UNL1 0.1816 63 H -2.3349 4.5494 3.2742 H 1 UNL1 0.1911 64 H 5.1781 -1.3225 -1.1505 H 1 UNL1 0.1818 65 H 3.5639 -1.2537 -0.4437 H 1 UNL1 0.1654 66 H 6.2120 -1.2031 1.1593 H 1 UNL1 0.1537 67 H 4.1500 -3.4841 0.7396 H 1 UNL1 0.1452 68 H 5.5565 -3.5533 1.8020 H 1 UNL1 0.1509 69 H 5.7821 -3.4205 0.0592 H 1 UNL1 0.1456 70 H 3.3102 -1.5150 2.2046 H 1 UNL1 0.1410 71 H 4.2867 -0.0358 2.3243 H 1 UNL1 0.1507 72 H 4.7869 -1.4998 3.1649 H 1 UNL1 0.1525 @BOND 1 60 31 1 2 59 31 1 3 31 58 1 4 31 27 1 5 8 27 2 6 27 4 1 7 54 26 1 8 53 26 1 9 51 23 1 10 37 14 1 11 26 24 1 12 26 52 1 13 2 14 1 14 2 18 1 15 23 24 2 16 23 18 1 17 24 22 1 18 4 16 1 19 50 22 1 20 14 16 1 21 14 12 1 22 64 33 1 23 42 18 1 24 18 13 1 25 40 17 1 26 39 16 1 27 16 15 1 28 22 6 1 29 22 20 1 30 6 30 1 31 65 33 1 32 33 30 1 33 33 34 1 34 30 10 2 35 12 17 1 36 12 1 1 37 12 11 1 38 17 1 1 39 17 41 1 40 55 29 1 41 69 35 1 42 13 20 1 43 13 11 1 44 13 21 1 45 20 46 1 46 20 47 1 47 15 38 1 48 15 11 1 49 15 3 1 50 67 35 1 51 11 19 1 52 49 21 1 53 35 34 1 54 35 68 1 55 34 66 1 56 34 36 1 57 29 57 1 58 29 56 1 59 29 25 1 60 5 21 1 61 5 28 1 62 21 48 1 63 3 25 1 64 25 7 2 65 9 28 2 66 28 32 1 67 61 32 1 68 70 36 1 69 36 71 1 70 36 72 1 71 19 44 1 72 19 43 1 73 19 45 1 74 32 63 1 75 32 62 1