@MOLECULE (3beta)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9295 -0.7698 -1.3577 C.3 1 UNL1111111111 0.0648 2 C 1.0073 -0.2759 0.7101 C.3 1 UNL1111111111 -0.0284 3 C -0.1044 -1.3728 0.7945 C.3 1 UNL1111111111 0.0388 4 C -1.5090 -0.7342 1.0341 C.3 1 UNL1111111111 -0.3403 5 C -2.0671 -0.3974 -0.3635 C.3 1 UNL1111111111 0.0800 6 C 0.5973 0.7963 -0.3403 C.3 1 UNL1111111111 0.1253 7 C 1.7355 1.5914 -0.9056 C.2 1 UNL1111111111 -0.2401 8 C 3.0228 1.3202 -0.6667 C.2 1 UNL1111111111 0.0772 9 C 3.4523 0.1796 0.2022 C.3 1 UNL1111111111 -0.2824 10 C -0.2772 -1.9361 -0.6150 C.3 1 UNL1111111111 0.0764 11 C 0.4613 -3.0418 -1.2602 C.3 1 UNL1111111111 -0.1391 12 O -4.2536 0.8423 0.5644 O.2 1 UNL1111111111 -0.5132 13 C -3.4325 1.5129 -0.0045 C.2 1 UNL1111111111 0.6252 14 C -3.4690 2.9792 -0.2680 C.3 1 UNL1111111111 -0.5129 15 O -2.2826 0.9985 -0.5118 O.3 1 UNL1111111111 -0.4154 16 O -0.8783 -3.2155 -0.7767 O.3 1 UNL1111111111 -0.3369 17 O 0.0319 0.2278 -1.5328 O.3 1 UNL1111111111 -0.3773 18 C 0.1876 -2.4398 1.8374 C.3 1 UNL1111111111 -0.4597 19 C 2.3548 -0.8889 0.2871 C.3 1 UNL1111111111 -0.2766 20 C 1.1420 0.3841 2.1018 C.3 1 UNL1111111111 -0.0236 21 O 1.6854 1.6781 1.8913 O.3 1 UNL1111111111 -0.5348 22 C 4.1292 2.1506 -1.2291 C.3 1 UNL1111111111 -0.4604 23 H -1.2762 -0.9772 -2.3855 H 1 UNL1111111111 0.1624 24 H -2.1749 -1.4439 1.5552 H 1 UNL1111111111 0.1645 25 H -1.4664 0.1614 1.6712 H 1 UNL1111111111 0.1590 26 H -3.0069 -0.9422 -0.5880 H 1 UNL1111111111 0.1532 27 H -0.1702 1.4791 0.0968 H 1 UNL1111111111 0.1462 28 H 1.4223 2.4111 -1.5464 H 1 UNL1111111111 0.1547 29 H 4.3887 -0.2757 -0.1734 H 1 UNL1111111111 0.1395 30 H 3.6876 0.5728 1.2155 H 1 UNL1111111111 0.1628 31 H 0.5727 -3.0808 -2.3416 H 1 UNL1111111111 0.1553 32 H 1.2185 -3.6055 -0.7220 H 1 UNL1111111111 0.1495 33 H -3.3502 3.5446 0.6692 H 1 UNL1111111111 0.1822 34 H -2.6712 3.3037 -0.9569 H 1 UNL1111111111 0.1907 35 H -4.4359 3.2707 -0.7068 H 1 UNL1111111111 0.1825 36 H 0.1233 -2.0462 2.8569 H 1 UNL1111111111 0.1469 37 H -0.5348 -3.2673 1.7575 H 1 UNL1111111111 0.1689 38 H 1.1826 -2.8813 1.7124 H 1 UNL1111111111 0.1492 39 H 2.6609 -1.6893 0.9821 H 1 UNL1111111111 0.1318 40 H 2.2441 -1.3578 -0.7121 H 1 UNL1111111111 0.1545 41 H 0.1667 0.4890 2.6096 H 1 UNL1111111111 0.1147 42 H 1.8330 -0.1831 2.7505 H 1 UNL1111111111 0.1190 43 H 1.6354 2.1993 2.7154 H 1 UNL1111111111 0.3023 44 H 3.7597 3.0317 -1.7706 H 1 UNL1111111111 0.1543 45 H 4.7953 2.5158 -0.4352 H 1 UNL1111111111 0.1542 46 H 4.7392 1.5690 -1.9346 H 1 UNL1111111111 0.1550 @BOND 1 1 5 1 2 1 10 1 3 1 17 1 4 1 23 1 5 2 3 1 6 2 6 1 7 2 19 1 8 2 20 1 9 3 4 1 10 3 10 1 11 3 18 1 12 4 5 1 13 4 24 1 14 4 25 1 15 5 15 1 16 5 26 1 17 6 7 1 18 6 17 1 19 6 27 1 20 7 8 2 21 7 28 1 22 8 9 1 23 8 22 1 24 9 19 1 25 9 29 1 26 9 30 1 27 10 11 1 28 10 16 1 29 11 16 1 30 11 31 1 31 11 32 1 32 12 13 2 33 13 14 1 34 13 15 1 35 14 33 1 36 14 34 1 37 14 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 21 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1