@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 1.1154 -1.4848 2.9484 O.3 1 UNL1111111111 -0.3144 2 O 2.9500 -1.9561 0.5087 O.3 1 UNL1111111111 -0.3891 3 O -1.3034 -1.9063 -0.5665 O.3 1 UNL1111111111 -0.4285 4 O 5.0030 3.2378 -1.5019 O.3 1 UNL1111111111 -0.5492 5 O -1.3792 -2.3628 -2.7702 O.2 1 UNL1111111111 -0.4956 6 O -2.4662 2.5257 -0.8913 O.3 1 UNL1111111111 -0.5504 7 O -3.8401 1.6640 1.8716 O.3 1 UNL1111111111 -0.5617 8 C 0.3882 -0.7102 0.6109 C.3 1 UNL1111111111 0.0074 9 C 0.8055 -1.7959 1.6038 C.3 1 UNL1111111111 0.0892 10 C 1.6693 0.1546 0.3799 C.3 1 UNL1111111111 0.0354 11 C 1.7567 -2.6619 0.7744 C.3 1 UNL1111111111 0.0994 12 C 0.0842 -1.5872 -0.6562 C.3 1 UNL1111111111 0.1130 13 C -0.0148 -2.3355 2.7150 C.3 1 UNL1111111111 -0.1578 14 C 0.9138 -2.8835 -0.5016 C.3 1 UNL1111111111 -0.3741 15 C 2.7527 -0.7676 -0.2520 C.3 1 UNL1111111111 0.0860 16 C -0.8087 0.1140 1.0424 C.3 1 UNL1111111111 -0.4661 17 C 1.4642 1.3009 -0.6241 C.3 1 UNL1111111111 -0.2910 18 C 2.1613 0.7127 1.7218 C.3 1 UNL1111111111 -0.4514 19 C 4.0529 -0.0434 -0.3425 C.2 1 UNL1111111111 -0.2406 20 C 2.7855 2.0169 -0.9825 C.3 1 UNL1111111111 -0.2626 21 C 4.0384 1.2417 -0.7187 C.2 1 UNL1111111111 0.0033 22 C 5.3233 2.0043 -0.8703 C.3 1 UNL1111111111 -0.0201 23 C -1.9472 -2.2361 -1.7163 C.2 1 UNL1111111111 0.6095 24 C -3.3895 -2.3737 -1.4492 C.2 1 UNL1111111111 -0.2674 25 C -4.1595 -1.3199 -1.1448 C.2 1 UNL1111111111 -0.0600 26 C -3.6337 0.0319 -1.0182 C.2 1 UNL1111111111 -0.1937 27 C -4.3703 1.0666 -0.5954 C.2 1 UNL1111111111 -0.1549 28 C -3.8026 2.4439 -0.4305 C.3 1 UNL1111111111 0.0668 29 C -3.7570 2.8243 1.0801 C.3 1 UNL1111111111 0.1671 30 C -2.5122 3.6263 1.4336 C.3 1 UNL1111111111 -0.4815 31 H 2.1211 -3.5791 1.2673 H 1 UNL1111111111 0.1541 32 H 0.2692 -1.0540 -1.6069 H 1 UNL1111111111 0.1444 33 H -0.9797 -1.9038 2.9656 H 1 UNL1111111111 0.1545 34 H 0.1011 -3.3617 3.0502 H 1 UNL1111111111 0.1470 35 H 1.5432 -3.0877 -1.3815 H 1 UNL1111111111 0.1690 36 H 0.2515 -3.7587 -0.3909 H 1 UNL1111111111 0.1690 37 H 2.4590 -1.0838 -1.2861 H 1 UNL1111111111 0.1337 38 H -0.6076 0.6387 1.9870 H 1 UNL1111111111 0.1593 39 H -1.6952 -0.5177 1.1981 H 1 UNL1111111111 0.1587 40 H -1.0747 0.8698 0.2892 H 1 UNL1111111111 0.1646 41 H 0.7537 2.0398 -0.2063 H 1 UNL1111111111 0.1497 42 H 0.9890 0.9206 -1.5463 H 1 UNL1111111111 0.1353 43 H 2.7459 -0.0409 2.2713 H 1 UNL1111111111 0.1705 44 H 1.3362 1.0168 2.3727 H 1 UNL1111111111 0.1502 45 H 2.8162 1.5800 1.5904 H 1 UNL1111111111 0.1495 46 H 4.9433 -0.6138 -0.1093 H 1 UNL1111111111 0.1660 47 H 2.8413 2.9819 -0.4297 H 1 UNL1111111111 0.1628 48 H 2.7657 2.3159 -2.0540 H 1 UNL1111111111 0.1628 49 H 6.0518 1.4611 -1.5017 H 1 UNL1111111111 0.1251 50 H 5.7766 2.2242 0.1170 H 1 UNL1111111111 0.1285 51 H -3.7709 -3.3888 -1.5448 H 1 UNL1111111111 0.1809 52 H 5.8166 3.7499 -1.6681 H 1 UNL1111111111 0.3106 53 H -5.2336 -1.4431 -0.9753 H 1 UNL1111111111 0.1561 54 H -2.5733 0.1598 -1.2668 H 1 UNL1111111111 0.1731 55 H -5.4167 0.9702 -0.3072 H 1 UNL1111111111 0.1601 56 H -4.3956 3.1971 -1.0002 H 1 UNL1111111111 0.1288 57 H -4.6929 3.3603 1.3632 H 1 UNL1111111111 0.1366 58 H -2.4115 2.2780 -1.8367 H 1 UNL1111111111 0.3178 59 H -1.5924 3.0577 1.2316 H 1 UNL1111111111 0.1718 60 H -2.4456 4.5483 0.8453 H 1 UNL1111111111 0.1583 61 H -2.5096 3.8921 2.4976 H 1 UNL1111111111 0.1566 62 H -3.0671 1.0774 1.7236 H 1 UNL1111111111 0.3276 @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