@MOLECULE (4alpha,6beta)-16-hydroxy-12,13-epoxytrichothec-9-en-4-yl (2z,4e,7s)-6,7-dihydroxy-2,4-octadienoate 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2870 -2.0825 2.4277 O.3 1 UNL1111111111 -0.3142 2 O 3.6172 -1.4055 -0.2506 O.3 1 UNL1111111111 -0.3866 3 O -0.6838 -2.0957 -0.6130 O.3 1 UNL1111111111 -0.4275 4 O 4.3049 4.4453 -0.8349 O.3 1 UNL1111111111 -0.5494 5 O -1.2788 -1.7774 -2.7598 O.2 1 UNL1111111111 -0.4968 6 O -4.4664 1.7182 2.2619 O.3 1 UNL1111111111 -0.5510 7 O -5.5730 1.5882 -1.0933 O.3 1 UNL1111111111 -0.5475 8 C 0.9508 -0.8550 0.5918 C.3 1 UNL1111111111 -0.0004 9 C 1.7462 -2.0523 1.1202 C.3 1 UNL1111111111 0.0859 10 C 1.9901 0.3048 0.4636 C.3 1 UNL1111111111 0.0288 11 C 2.6446 -2.4118 -0.0678 C.3 1 UNL1111111111 0.1017 12 C 0.5475 -1.4043 -0.8249 C.3 1 UNL1111111111 0.1106 13 C 1.2816 -3.0547 2.1088 C.3 1 UNL1111111111 -0.1595 14 C 1.6181 -2.4487 -1.2196 C.3 1 UNL1111111111 -0.3763 15 C 3.0664 -0.1314 -0.5718 C.3 1 UNL1111111111 0.0861 16 C -0.2664 -0.4745 1.4117 C.3 1 UNL1111111111 -0.4449 17 C 1.3850 1.6099 -0.0853 C.3 1 UNL1111111111 -0.2893 18 C 2.6390 0.5599 1.8305 C.3 1 UNL1111111111 -0.4536 19 C 4.1822 0.8591 -0.5912 C.2 1 UNL1111111111 -0.2366 20 C 2.4674 2.6705 -0.3956 C.3 1 UNL1111111111 -0.2674 21 C 3.8680 2.1594 -0.5327 C.2 1 UNL1111111111 0.0031 22 C 4.9449 3.2033 -0.5669 C.3 1 UNL1111111111 -0.0189 23 C -1.5443 -2.1824 -1.6578 C.2 1 UNL1111111111 0.6100 24 C -2.7979 -2.8065 -1.1969 C.2 1 UNL1111111111 -0.2658 25 C -3.7461 -2.1022 -0.5667 C.2 1 UNL1111111111 -0.0594 26 C -3.6123 -0.6768 -0.2893 C.2 1 UNL1111111111 -0.1856 27 C -4.3397 -0.0508 0.6437 C.2 1 UNL1111111111 -0.1566 28 C -4.2025 1.4180 0.9008 C.3 1 UNL1111111111 0.0699 29 C -5.3105 2.2059 0.1417 C.3 1 UNL1111111111 0.1627 30 C -4.9114 3.6624 -0.0501 C.3 1 UNL1111111111 -0.5009 31 H 3.2553 -3.3223 0.0544 H 1 UNL1111111111 0.1559 32 H 0.4037 -0.6059 -1.5760 H 1 UNL1111111111 0.1470 33 H 0.3375 -2.9342 2.6327 H 1 UNL1111111111 0.1525 34 H 1.6280 -4.0836 2.0719 H 1 UNL1111111111 0.1498 35 H 2.0823 -2.2303 -2.1939 H 1 UNL1111111111 0.1700 36 H 1.1673 -3.4515 -1.3155 H 1 UNL1111111111 0.1704 37 H 2.6349 -0.2002 -1.6014 H 1 UNL1111111111 0.1339 38 H 0.0179 -0.1340 2.4163 H 1 UNL1111111111 0.1573 39 H -0.9493 -1.3267 1.5404 H 1 UNL1111111111 0.1617 40 H -0.8408 0.3255 0.9320 H 1 UNL1111111111 0.1453 41 H 0.6694 2.0259 0.6483 H 1 UNL1111111111 0.1456 42 H 0.7968 1.4026 -0.9982 H 1 UNL1111111111 0.1363 43 H 3.4533 -0.1569 2.0195 H 1 UNL1111111111 0.1730 44 H 1.9260 0.4587 2.6545 H 1 UNL1111111111 0.1495 45 H 3.0801 1.5596 1.8962 H 1 UNL1111111111 0.1505 46 H 5.1862 0.4606 -0.6599 H 1 UNL1111111111 0.1676 47 H 2.4497 3.4525 0.3973 H 1 UNL1111111111 0.1621 48 H 2.1930 3.2187 -1.3245 H 1 UNL1111111111 0.1638 49 H 5.6905 3.0039 -1.3589 H 1 UNL1111111111 0.1251 50 H 5.4546 3.2822 0.4147 H 1 UNL1111111111 0.1300 51 H -2.8840 -3.8693 -1.4174 H 1 UNL1111111111 0.1807 52 H 4.9733 5.1399 -0.9855 H 1 UNL1111111111 0.3111 53 H -4.6771 -2.5758 -0.2397 H 1 UNL1111111111 0.1602 54 H -2.8746 -0.1390 -0.8912 H 1 UNL1111111111 0.1601 55 H -5.0866 -0.5548 1.2562 H 1 UNL1111111111 0.1640 56 H -3.1851 1.8027 0.6646 H 1 UNL1111111111 0.1304 57 H -6.2846 2.1025 0.6769 H 1 UNL1111111111 0.1609 58 H -3.8981 1.1816 2.8494 H 1 UNL1111111111 0.3197 59 H -3.9857 3.7709 -0.6244 H 1 UNL1111111111 0.1488 60 H -5.6956 4.2129 -0.5863 H 1 UNL1111111111 0.1628 61 H -4.7641 4.1560 0.9204 H 1 UNL1111111111 0.1689 62 H -4.8068 1.6393 -1.6969 H 1 UNL1111111111 0.3146 @BOND 1 1 9 1 2 1 13 1 3 2 11 1 4 2 15 1 5 3 12 1 6 3 23 1 7 4 22 1 8 4 52 1 9 5 23 2 10 6 28 1 11 6 58 1 12 7 29 1 13 7 62 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 16 1 18 9 11 1 19 9 13 1 20 10 15 1 21 10 17 1 22 10 18 1 23 11 14 1 24 11 31 1 25 12 14 1 26 12 32 1 27 13 33 1 28 13 34 1 29 14 35 1 30 14 36 1 31 15 19 1 32 15 37 1 33 16 38 1 34 16 39 1 35 16 40 1 36 17 20 1 37 17 41 1 38 17 42 1 39 18 43 1 40 18 44 1 41 18 45 1 42 19 21 2 43 19 46 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 1 48 22 49 1 49 22 50 1 50 23 24 1 51 24 25 2 52 24 51 1 53 25 26 1 54 25 53 1 55 26 27 2 56 26 54 1 57 27 28 1 58 27 55 1 59 28 29 1 60 28 56 1 61 29 30 1 62 29 57 1 63 30 59 1 64 30 60 1 65 30 61 1