@MOLECULE (3beta,4alpha,9beta,16beta,22xi)-4,12,14,16,17,20-hexahydroxy-4,9-epoxycevan-3-yl (2z)-2-methyl-2-butenoate 91 97 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.9335 0.7024 -0.5879 O.3 1 UNL1 -0.5111 2 O 0.0022 2.5561 -0.9534 O.3 1 UNL1 -0.5784 3 O -1.2083 0.6135 -2.1118 O.3 1 UNL1 -0.5846 4 O 3.8523 1.9296 -0.3871 O.3 1 UNL1 -0.5325 5 O -3.8475 1.0902 -2.0077 O.3 1 UNL1 -0.6022 6 O 5.2243 -0.6059 0.0001 O.3 1 UNL1 -0.4379 7 O -3.9429 3.4212 0.2905 O.3 1 UNL1 -0.5486 8 O -4.7727 0.6699 1.4235 O.3 1 UNL1 -0.5622 9 O 6.4643 -0.4036 -1.8601 O.2 1 UNL1 -0.5069 10 N -4.2726 -1.6711 -0.1897 N.3 1 UNL1 -0.4519 11 C 1.0407 0.1169 0.3774 C.3 1 UNL1 0.2592 12 C 1.9734 -0.6483 1.3505 C.3 1 UNL1 0.0195 13 C 0.3229 1.2869 1.0939 C.3 1 UNL1 -0.2315 14 C -0.6653 1.7704 0.0105 C.3 1 UNL1 0.2371 15 C -1.1350 0.4423 -0.7140 C.3 1 UNL1 0.2475 16 C 3.0690 0.4577 1.4758 C.3 1 UNL1 -0.2107 17 C -0.0359 -0.6076 -0.4214 C.3 1 UNL1 -0.3726 18 C 3.2630 0.7337 -0.0357 C.3 1 UNL1 0.4511 19 C -2.5368 0.0548 -0.2365 C.3 1 UNL1 -0.2249 20 C 1.3206 2.3415 1.5651 C.3 1 UNL1 -0.2603 21 C 2.5598 1.6981 2.2187 C.3 1 UNL1 -0.2844 22 C -3.5815 1.1355 -0.6163 C.3 1 UNL1 0.1997 23 C 2.5963 -1.9074 0.7103 C.3 1 UNL1 -0.2851 24 C -1.8040 2.6017 0.5677 C.3 1 UNL1 -0.3428 25 C -3.0254 2.5700 -0.3586 C.3 1 UNL1 0.1342 26 C 4.0356 -0.3920 -0.7585 C.3 1 UNL1 0.0851 27 C 1.3107 -1.0530 2.6581 C.3 1 UNL1 -0.4604 28 C 3.2114 -1.6800 -0.6781 C.3 1 UNL1 -0.2969 29 C -4.9458 0.7201 0.0238 C.3 1 UNL1 0.2977 30 C -2.9919 -1.2845 -0.8381 C.3 1 UNL1 -0.1128 31 C -5.3577 -0.7008 -0.5076 C.3 1 UNL1 -0.0209 32 C -6.0469 1.7426 -0.2362 C.3 1 UNL1 -0.4806 33 C -6.6520 -1.1529 0.2034 C.3 1 UNL1 -0.2823 34 C -4.6293 -3.0449 -0.6310 C.3 1 UNL1 -0.1241 35 C -5.8962 -3.5547 0.0902 C.3 1 UNL1 -0.0849 36 C -7.0473 -2.5775 -0.1870 C.3 1 UNL1 -0.2818 37 C 6.4120 -0.5746 -0.6682 C.2 1 UNL1 0.6190 38 C -5.6412 -3.7235 1.5903 C.3 1 UNL1 -0.4460 39 C 7.5339 -0.8142 0.2577 C.2 1 UNL1 -0.1337 40 C 7.3455 -0.4124 1.6792 C.3 1 UNL1 -0.4268 41 C 8.6780 -1.3650 -0.1802 C.2 1 UNL1 -0.0503 42 C 8.9233 -1.7969 -1.5776 C.3 1 UNL1 -0.4654 43 H 9.5084 -1.5287 0.5106 H 1 UNL1 0.1478 44 H 0.9003 2.1646 -1.1265 H 1 UNL1 0.3550 45 H -0.6891 1.4132 -2.3839 H 1 UNL1 0.3536 46 H 3.3813 2.7032 -0.0070 H 1 UNL1 0.3310 47 H -2.9932 0.9548 -2.4864 H 1 UNL1 0.3535 48 H -4.6358 3.7204 -0.3329 H 1 UNL1 0.3161 49 H -4.4378 -0.2174 1.6853 H 1 UNL1 0.3306 50 H -0.2497 0.8969 1.9655 H 1 UNL1 0.1620 51 H 3.9963 0.0774 1.9440 H 1 UNL1 0.1676 52 H -0.4192 -1.4799 0.1285 H 1 UNL1 0.1619 53 H 0.3681 -0.9931 -1.3807 H 1 UNL1 0.1887 54 H -2.5095 -0.0379 0.8792 H 1 UNL1 0.1720 55 H 0.8337 3.0333 2.2780 H 1 UNL1 0.1457 56 H 1.6262 2.9853 0.7145 H 1 UNL1 0.1483 57 H 3.3740 2.4460 2.2907 H 1 UNL1 0.1436 58 H 2.3280 1.4217 3.2660 H 1 UNL1 0.1454 59 H 1.8300 -2.7026 0.6433 H 1 UNL1 0.1428 60 H 3.3793 -2.2979 1.3912 H 1 UNL1 0.1486 61 H -1.4765 3.6569 0.6935 H 1 UNL1 0.1793 62 H -2.1050 2.2683 1.5802 H 1 UNL1 0.1739 63 H -2.7656 3.0250 -1.3469 H 1 UNL1 0.1352 64 H 4.2696 -0.1006 -1.8095 H 1 UNL1 0.1820 65 H 1.0109 -0.1913 3.2679 H 1 UNL1 0.1556 66 H 1.9884 -1.6511 3.2797 H 1 UNL1 0.1496 67 H 0.4118 -1.6574 2.4784 H 1 UNL1 0.1554 68 H 2.4122 -1.6361 -1.4476 H 1 UNL1 0.1630 69 H 3.8509 -2.5429 -0.9489 H 1 UNL1 0.1538 70 H -3.0680 -1.2038 -1.9452 H 1 UNL1 0.1427 71 H -2.2445 -2.0782 -0.6236 H 1 UNL1 0.1354 72 H -5.5352 -0.6202 -1.6095 H 1 UNL1 0.1447 73 H -6.0278 2.5151 0.5513 H 1 UNL1 0.1813 74 H -7.0513 1.3090 -0.1986 H 1 UNL1 0.1489 75 H -5.9293 2.2079 -1.2221 H 1 UNL1 0.1617 76 H -7.4798 -0.4600 -0.0401 H 1 UNL1 0.1389 77 H -6.5143 -1.0834 1.3014 H 1 UNL1 0.1571 78 H -3.7757 -3.7137 -0.3849 H 1 UNL1 0.1336 79 H -4.7884 -3.1013 -1.7305 H 1 UNL1 0.1157 80 H -6.1590 -4.5516 -0.3403 H 1 UNL1 0.1241 81 H -7.3210 -2.6155 -1.2584 H 1 UNL1 0.1349 82 H -7.9527 -2.8843 0.3684 H 1 UNL1 0.1371 83 H -5.2760 -2.7866 2.0328 H 1 UNL1 0.1610 84 H -4.8795 -4.4849 1.7804 H 1 UNL1 0.1362 85 H -6.5507 -4.0126 2.1230 H 1 UNL1 0.1388 86 H 6.3816 0.0886 1.8617 H 1 UNL1 0.1684 87 H 8.1296 0.2846 2.0108 H 1 UNL1 0.1560 88 H 7.3759 -1.2844 2.3486 H 1 UNL1 0.1548 89 H 8.7209 -0.9813 -2.2973 H 1 UNL1 0.1918 90 H 8.2497 -2.6170 -1.8765 H 1 UNL1 0.1695 91 H 9.9527 -2.1345 -1.7467 H 1 UNL1 0.1507 @BOND 1 47 5 1 2 45 3 1 3 89 42 1 4 3 15 1 5 5 22 1 6 70 30 1 7 90 42 1 8 9 37 2 9 64 26 1 10 91 42 1 11 79 34 1 12 72 31 1 13 42 41 1 14 68 28 1 15 53 17 1 16 63 25 1 17 81 36 1 18 75 32 1 19 44 2 1 20 2 14 1 21 69 28 1 22 30 71 1 23 30 19 1 24 30 10 1 25 26 28 1 26 26 18 1 27 26 6 1 28 15 17 1 29 15 19 1 30 15 14 1 31 28 23 1 32 37 6 1 33 37 39 1 34 34 78 1 35 34 10 1 36 34 35 1 37 22 25 1 38 22 19 1 39 22 29 1 40 1 18 1 41 1 11 1 42 31 10 1 43 31 29 1 44 31 33 1 45 17 52 1 46 17 11 1 47 4 18 1 48 4 46 1 49 25 7 1 50 25 24 1 51 80 35 1 52 48 7 1 53 19 54 1 54 32 74 1 55 32 29 1 56 32 73 1 57 36 35 1 58 36 33 1 59 36 82 1 60 41 39 2 61 41 43 1 62 76 33 1 63 18 16 1 64 14 24 1 65 14 13 1 66 29 8 1 67 35 38 1 68 33 77 1 69 39 40 1 70 11 13 1 71 11 12 1 72 24 61 1 73 24 62 1 74 59 23 1 75 23 12 1 76 23 60 1 77 56 20 1 78 13 20 1 79 13 50 1 80 12 16 1 81 12 27 1 82 8 49 1 83 16 51 1 84 16 21 1 85 20 21 1 86 20 55 1 87 38 84 1 88 38 83 1 89 38 85 1 90 40 86 1 91 40 87 1 92 40 88 1 93 21 57 1 94 21 58 1 95 67 27 1 96 27 65 1 97 27 66 1