@MOLECULE (1beta,2alpha,6alpha,11alpha)-1,2,11-trihydroxy-12,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methyl-2-butenoate 66 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7570 1.2840 0.3348 C.3 1 UNL1 -0.0817 2 C -1.6721 0.0433 0.1360 C.3 1 UNL1 -0.1790 3 C -1.0243 -1.3453 0.3252 C.3 1 UNL1 0.0746 4 C 0.6802 1.1062 -0.1124 C.3 1 UNL1 0.0583 5 C -2.7722 0.4582 1.1477 C.3 1 UNL1 0.3834 6 C -1.3705 2.4928 -0.4172 C.3 1 UNL1 -0.1018 7 C 0.4243 -1.3880 -0.2750 C.3 1 UNL1 -0.1976 8 C 1.2423 -0.2596 0.3594 C.3 1 UNL1 0.1086 9 C -2.7973 2.8197 0.0940 C.3 1 UNL1 -0.1996 10 C -1.7986 -2.3690 -0.5610 C.3 1 UNL1 0.0685 11 C -1.2850 -3.8015 -0.3007 C.3 1 UNL1 0.1096 12 C -1.0394 -1.7800 1.7877 C.3 1 UNL1 -0.4676 13 C -3.5977 3.6750 -0.8821 C.3 1 UNL1 -0.4378 14 C 2.4707 -2.9482 -0.0905 C.3 1 UNL1 -0.4548 15 C 5.9379 1.7069 1.4849 C.3 1 UNL1 -0.4882 16 C 7.2564 0.5223 -0.3115 C.3 1 UNL1 -0.4808 17 H -4.4512 -0.2730 1.8405 H 1 UNL1 0.3331 18 H -3.6340 -3.0787 -0.5381 H 1 UNL1 0.3245 19 H -1.3130 -4.5350 -2.1501 H 1 UNL1 0.3189 20 O -4.7916 1.5149 0.3990 O.2 1 UNL1 -0.4264 21 O 0.3042 1.5924 -3.5464 O.2 1 UNL1 -0.4564 22 O 3.2260 1.1065 1.4207 O.2 1 UNL1 -0.5624 23 C -1.3242 2.2278 -1.9205 C.3 1 UNL1 -0.3951 24 O -3.5278 -0.5731 1.6355 O.3 1 UNL1 -0.4584 25 O -3.1641 -2.2679 -0.2375 O.3 1 UNL1 -0.5290 26 O -1.8031 -4.6448 -1.3116 O.3 1 UNL1 -0.5635 27 C 3.5182 0.3900 0.4884 C.2 1 UNL1 0.6371 28 C 5.9363 0.7706 0.3323 C.2 1 UNL1 0.2291 29 O 2.5731 -0.3685 -0.1366 O.3 1 UNL1 -0.4094 30 C 0.9944 -2.7800 -0.1767 C.2 1 UNL1 0.0935 31 C -0.0264 1.6417 -2.3888 C.2 1 UNL1 0.5978 32 C 4.8194 0.1701 -0.1225 C.2 1 UNL1 -0.4056 33 O 0.8597 1.0914 -1.5210 O.3 1 UNL1 -0.4024 34 C 0.2042 -3.8622 -0.2458 C.2 1 UNL1 -0.3259 35 C -0.8421 1.5391 1.8603 C.3 1 UNL1 -0.0462 36 C -3.5979 1.5976 0.4946 C.2 1 UNL1 0.3732 37 O -2.1302 1.0941 2.2656 O.3 1 UNL1 -0.4374 38 H -2.1184 0.0473 -0.8895 H 1 UNL1 0.1691 39 H 1.3315 1.9439 0.2410 H 1 UNL1 0.1653 40 H -0.7352 3.3927 -0.2062 H 1 UNL1 0.1512 41 H 0.3690 -1.1668 -1.3822 H 1 UNL1 0.1865 42 H 1.2652 -0.3276 1.4706 H 1 UNL1 0.1566 43 H -0.1044 0.9644 2.4463 H 1 UNL1 0.1455 44 H -0.7758 2.6003 2.1443 H 1 UNL1 0.1366 45 H -2.6792 3.4076 1.0519 H 1 UNL1 0.1767 46 H -1.7054 -2.1108 -1.6413 H 1 UNL1 0.1220 47 H -2.1523 1.5538 -2.2402 H 1 UNL1 0.1897 48 H -1.5092 3.1698 -2.4870 H 1 UNL1 0.1876 49 H -2.0466 -2.1330 2.0738 H 1 UNL1 0.1895 50 H -0.3386 -2.5944 1.9947 H 1 UNL1 0.1478 51 H -0.8061 -0.9624 2.4771 H 1 UNL1 0.1592 52 H -1.7517 -4.2307 0.6216 H 1 UNL1 0.1631 53 H 0.6052 -4.8731 -0.2419 H 1 UNL1 0.1654 54 H -3.8789 3.1227 -1.7874 H 1 UNL1 0.1570 55 H -4.5453 4.0011 -0.4258 H 1 UNL1 0.1642 56 H -3.0518 4.5752 -1.1819 H 1 UNL1 0.1460 57 H 2.8750 -2.5058 0.8320 H 1 UNL1 0.1647 58 H 2.7831 -4.0005 -0.1034 H 1 UNL1 0.1498 59 H 2.9790 -2.4514 -0.9342 H 1 UNL1 0.1749 60 H 4.8296 -0.5032 -0.9804 H 1 UNL1 0.1911 61 H 5.5286 1.2292 2.3940 H 1 UNL1 0.1871 62 H 6.9284 2.1028 1.7342 H 1 UNL1 0.1552 63 H 5.2676 2.5675 1.3028 H 1 UNL1 0.1881 64 H 7.6747 1.4521 -0.7292 H 1 UNL1 0.1720 65 H 7.9890 0.1379 0.4150 H 1 UNL1 0.1688 66 H 7.2076 -0.2045 -1.1350 H 1 UNL1 0.1663 @BOND 1 21 31 2 2 48 23 1 3 31 23 1 4 31 33 1 5 47 23 1 6 19 26 1 7 23 6 1 8 54 13 1 9 46 10 1 10 33 4 1 11 41 7 1 12 26 11 1 13 56 13 1 14 66 16 1 15 60 32 1 16 59 14 1 17 38 2 1 18 13 55 1 19 13 9 1 20 64 16 1 21 10 11 1 22 10 25 1 23 10 3 1 24 18 25 1 25 6 40 1 26 6 9 1 27 6 1 1 28 16 28 1 29 16 65 1 30 11 34 1 31 11 52 1 32 7 30 1 33 7 3 1 34 7 8 1 35 34 53 1 36 34 30 2 37 30 14 1 38 29 8 1 39 29 27 1 40 32 28 2 41 32 27 1 42 4 39 1 43 4 1 1 44 4 8 1 45 58 14 1 46 14 57 1 47 9 36 1 48 9 45 1 49 2 3 1 50 2 1 1 51 2 5 1 52 3 12 1 53 28 15 1 54 1 35 1 55 8 42 1 56 20 36 2 57 27 22 2 58 36 5 1 59 5 24 1 60 5 37 1 61 63 15 1 62 15 62 1 63 15 61 1 64 24 17 1 65 12 50 1 66 12 49 1 67 12 51 1 68 35 44 1 69 35 37 1 70 35 43 1