@MOLECULE (1beta,6alpha,11beta,12alpha)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methyl-2-butenoate 66 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7204 1.2447 0.5021 C.3 1 UNL1 -0.0733 2 C -1.6503 0.0560 0.1371 C.3 1 UNL1 -0.2213 3 C -1.0513 -1.3551 0.1948 C.3 1 UNL1 0.0309 4 C 0.7145 1.0813 0.0429 C.3 1 UNL1 0.0577 5 C -2.7830 0.4085 1.1366 C.3 1 UNL1 0.4362 6 C -1.3090 2.5465 -0.1056 C.3 1 UNL1 -0.1061 7 C 0.3981 -1.3822 -0.3912 C.3 1 UNL1 -0.1985 8 C 1.2448 -0.3446 0.3564 C.3 1 UNL1 0.1096 9 C -3.6295 1.5649 0.5331 C.3 1 UNL1 0.0864 10 C -2.7414 2.8269 0.4327 C.3 1 UNL1 -0.1171 11 C -1.8572 -2.2645 -0.7899 C.3 1 UNL1 0.0269 12 C 0.9181 -2.7985 -0.4270 C.2 1 UNL1 0.1496 13 C -1.0883 -1.9485 1.6061 C.3 1 UNL1 -0.4782 14 C -3.4627 3.8967 -0.3838 C.3 1 UNL1 -0.4449 15 C 2.3865 -3.0217 -0.3904 C.3 1 UNL1 -0.4631 16 C 6.0126 1.4843 1.4764 C.3 1 UNL1 -0.4888 17 C 7.2416 0.4287 -0.4589 C.3 1 UNL1 -0.4808 18 H -3.4752 -0.9293 2.4190 H 1 UNL1 0.3615 19 H -4.3343 0.2861 -0.8106 H 1 UNL1 0.3424 20 H -3.5173 -1.9157 0.2319 H 1 UNL1 0.3412 21 O 0.3267 1.8970 -3.3243 O.2 1 UNL1 -0.4542 22 O -2.1378 -4.6288 -0.4212 O.2 1 UNL1 -0.4108 23 O 3.2909 0.8629 1.5054 O.2 1 UNL1 -0.5595 24 C -1.2580 2.4578 -1.6279 C.3 1 UNL1 -0.3997 25 O -3.6423 -0.6254 1.4944 O.3 1 UNL1 -0.5867 26 O -4.0356 1.2262 -0.7743 O.3 1 UNL1 -0.5594 27 O -3.2390 -2.1375 -0.6846 O.3 1 UNL1 -0.5350 28 C 3.5419 0.2399 0.4979 C.2 1 UNL1 0.6391 29 C 5.9544 0.6302 0.2631 C.2 1 UNL1 0.2316 30 O 2.5641 -0.4413 -0.1675 O.3 1 UNL1 -0.4127 31 C 0.0054 1.8666 -2.1634 C.2 1 UNL1 0.5986 32 C -1.3857 -3.7027 -0.5714 C.2 1 UNL1 0.4304 33 C 4.8158 0.0621 -0.1798 C.2 1 UNL1 -0.4066 34 O 0.8912 1.2187 -1.3569 O.3 1 UNL1 -0.4107 35 C 0.0808 -3.8434 -0.5578 C.2 1 UNL1 -0.3900 36 C -0.8438 1.3166 2.0415 C.3 1 UNL1 -0.0356 37 O -2.1726 0.8821 2.3366 O.3 1 UNL1 -0.4638 38 H -2.0357 0.1908 -0.9105 H 1 UNL1 0.1956 39 H 1.3851 1.8566 0.4892 H 1 UNL1 0.1653 40 H -0.6650 3.4036 0.2183 H 1 UNL1 0.1444 41 H 0.3646 -1.0478 -1.4733 H 1 UNL1 0.1978 42 H 1.2772 -0.5305 1.4524 H 1 UNL1 0.1509 43 H -0.1549 0.6441 2.5782 H 1 UNL1 0.1419 44 H -0.7557 2.3319 2.4580 H 1 UNL1 0.1423 45 H -4.5434 1.7536 1.1347 H 1 UNL1 0.1416 46 H -2.6268 3.2117 1.4822 H 1 UNL1 0.1494 47 H -1.6753 -1.9811 -1.8582 H 1 UNL1 0.1625 48 H -2.1290 1.8671 -2.0148 H 1 UNL1 0.2145 49 H -1.4045 3.4635 -2.0834 H 1 UNL1 0.1871 50 H -2.0447 -2.4511 1.8078 H 1 UNL1 0.1613 51 H -0.3118 -2.7105 1.7600 H 1 UNL1 0.1648 52 H -0.9440 -1.1966 2.3876 H 1 UNL1 0.1592 53 H 0.4367 -4.8691 -0.6325 H 1 UNL1 0.1797 54 H -3.7618 3.5204 -1.3732 H 1 UNL1 0.1708 55 H -4.3873 4.2153 0.1136 H 1 UNL1 0.1481 56 H -2.8435 4.7872 -0.5292 H 1 UNL1 0.1414 57 H 2.8232 -2.6923 0.5652 H 1 UNL1 0.1680 58 H 2.6642 -4.0765 -0.5232 H 1 UNL1 0.1566 59 H 2.8986 -2.4520 -1.1855 H 1 UNL1 0.1804 60 H 4.7868 -0.5488 -1.0832 H 1 UNL1 0.1915 61 H 5.6535 0.9416 2.3699 H 1 UNL1 0.1867 62 H 7.0134 1.8695 1.7009 H 1 UNL1 0.1563 63 H 5.3314 2.3510 1.3897 H 1 UNL1 0.1881 64 H 7.6379 1.3852 -0.8361 H 1 UNL1 0.1730 65 H 8.0108 0.0029 0.2039 H 1 UNL1 0.1690 66 H 7.1545 -0.2435 -1.3248 H 1 UNL1 0.1667 @BOND 1 21 31 2 2 31 24 1 3 31 34 1 4 49 24 1 5 48 24 1 6 47 11 1 7 24 6 1 8 41 7 1 9 54 14 1 10 34 4 1 11 66 17 1 12 59 15 1 13 60 33 1 14 38 2 1 15 64 17 1 16 19 26 1 17 11 27 1 18 11 32 1 19 11 3 1 20 26 9 1 21 27 20 1 22 53 35 1 23 32 35 1 24 32 22 2 25 35 12 2 26 56 14 1 27 58 15 1 28 17 65 1 29 17 29 1 30 12 7 1 31 12 15 1 32 7 3 1 33 7 8 1 34 15 57 1 35 14 55 1 36 14 10 1 37 33 29 2 38 33 28 1 39 30 8 1 40 30 28 1 41 6 40 1 42 6 10 1 43 6 1 1 44 4 8 1 45 4 39 1 46 4 1 1 47 2 3 1 48 2 1 1 49 2 5 1 50 3 13 1 51 29 16 1 52 8 42 1 53 10 9 1 54 10 46 1 55 28 23 2 56 1 36 1 57 9 45 1 58 9 5 1 59 5 25 1 60 5 37 1 61 63 16 1 62 16 62 1 63 16 61 1 64 25 18 1 65 13 51 1 66 13 50 1 67 13 52 1 68 36 37 1 69 36 44 1 70 36 43 1