@MOLECULE (4alpha,5xi,7alpha,8xi,10xi,12xi,13xi,15alpha,17xi,22xi)-4,7,14,16,20-pentahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2,3-dihydroxy-2-methylbutanoate 109 115 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.7236 -0.2280 -0.0081 C.3 1 UNL1 0.2727 2 C -1.1710 1.2534 0.2295 C.3 1 UNL1 0.2902 3 C -0.0538 0.5811 1.0473 C.3 1 UNL1 -0.3123 4 C 2.9722 0.3958 -0.0386 C.3 1 UNL1 0.4232 5 C -3.8046 -0.1372 0.4276 C.3 1 UNL1 -0.2398 6 C -2.3167 1.7986 1.1067 C.3 1 UNL1 0.0476 7 C 1.5780 -1.3218 0.7072 C.3 1 UNL1 0.0092 8 C 2.6667 -0.3573 1.2774 C.3 1 UNL1 -0.1757 9 C -4.8255 -1.2080 0.8936 C.3 1 UNL1 0.3003 10 C -1.5816 0.1615 -0.8039 C.3 1 UNL1 -0.1440 11 C -2.6172 -0.8317 -0.2518 C.3 1 UNL1 -0.1205 12 C -3.3068 0.7276 1.5994 C.3 1 UNL1 0.1444 13 C -5.2898 -2.0838 -0.3221 C.3 1 UNL1 -0.0267 14 C 7.2301 -0.6480 0.2131 C.3 1 UNL1 0.1928 15 C 0.8870 1.4425 1.8953 C.3 1 UNL1 0.1882 16 C 3.7573 -0.4312 -1.0804 C.3 1 UNL1 0.0512 17 C 8.4571 -0.5044 -0.7379 C.3 1 UNL1 0.1657 18 C -3.3582 4.4343 -1.1828 C.3 1 UNL1 -0.1564 19 C -5.3315 -4.8192 -1.4681 C.3 1 UNL1 -0.0878 20 C -3.9115 5.8386 -0.8963 C.3 1 UNL1 -0.2554 21 C -6.0075 -0.5822 1.6302 C.3 1 UNL1 -0.4905 22 C 0.8352 -2.1311 1.7595 C.3 1 UNL1 -0.4554 23 C 7.3932 0.0524 1.5545 C.3 1 UNL1 -0.4925 24 C 9.7262 -1.0675 -0.1135 C.3 1 UNL1 -0.4953 25 C -2.2748 4.4374 -2.2626 C.3 1 UNL1 -0.4395 26 C -4.6580 -5.7148 -0.4257 C.3 1 UNL1 -0.4439 27 C -4.8204 6.3224 -2.0239 C.3 1 UNL1 -0.4378 28 H 0.0963 2.7203 -0.0946 H 1 UNL1 0.3731 29 H 4.1917 1.9163 -0.4699 H 1 UNL1 0.3676 30 H -3.6941 -2.7627 1.3728 H 1 UNL1 0.3519 31 H 6.2182 -2.2649 0.7717 H 1 UNL1 0.3364 32 H -3.0389 -0.9231 2.6227 H 1 UNL1 0.3582 33 H 2.0766 2.4533 0.6720 H 1 UNL1 0.3595 34 H 7.9761 -2.1258 -1.7616 H 1 UNL1 0.3311 35 O 5.9470 1.0744 -0.9462 O.2 1 UNL1 -0.5171 36 O -2.0080 4.4865 0.8569 O.2 1 UNL1 -0.4956 37 C -0.2596 -0.5808 -1.1248 C.3 1 UNL1 -0.3206 38 C -3.1437 -1.6982 -1.4163 C.3 1 UNL1 -0.1429 39 C -4.3736 -3.7087 -1.9483 C.3 1 UNL1 -0.1238 40 C -6.2820 -3.1564 0.1687 C.3 1 UNL1 -0.2831 41 C -6.6123 -4.1708 -0.9258 C.3 1 UNL1 -0.2824 42 O -0.7151 2.3399 -0.5342 O.3 1 UNL1 -0.5915 43 O 3.5702 1.6190 0.2385 O.3 1 UNL1 -0.5847 44 O -4.2051 -2.0616 1.8475 O.3 1 UNL1 -0.5970 45 O 7.0956 -2.0359 0.3936 O.3 1 UNL1 -0.5453 46 O -2.6094 -0.0312 2.5643 O.3 1 UNL1 -0.5984 47 O 1.2803 2.6194 1.2297 O.3 1 UNL1 -0.5833 48 O 8.1590 -1.1753 -1.9370 O.3 1 UNL1 -0.5465 49 C 6.0138 -0.0357 -0.4817 C.2 1 UNL1 0.5716 50 C -2.7119 3.9055 0.0783 C.2 1 UNL1 0.6300 51 O -3.1272 2.6177 0.2674 O.3 1 UNL1 -0.4602 52 O 4.9648 -0.8891 -0.4645 O.3 1 UNL1 -0.4414 53 C 2.1235 0.6130 2.3365 C.3 1 UNL1 -0.3328 54 C 2.2451 -2.3213 -0.2614 C.3 1 UNL1 -0.2871 55 C 2.9661 -1.6813 -1.4534 C.3 1 UNL1 -0.2906 56 N -4.0678 -2.7293 -0.8753 N.3 1 UNL1 -0.4510 57 O 1.7004 0.6333 -0.6347 O.3 1 UNL1 -0.4498 58 H -4.1927 3.7583 -1.4953 H 1 UNL1 0.1613 59 H -4.3095 0.5410 -0.3046 H 1 UNL1 0.1703 60 H -2.1167 -1.4930 0.4998 H 1 UNL1 0.1552 61 H -1.9795 0.6758 -1.7057 H 1 UNL1 0.1616 62 H 3.5468 -0.8979 1.6639 H 1 UNL1 0.1501 63 H -0.5731 -0.1234 1.7573 H 1 UNL1 0.1976 64 H 8.5749 0.5560 -1.0675 H 1 UNL1 0.1617 65 H -5.7940 -1.4298 -1.0739 H 1 UNL1 0.1235 66 H -1.9108 2.3937 1.9568 H 1 UNL1 0.1685 67 H -4.1561 1.2215 2.1277 H 1 UNL1 0.1317 68 H 0.3505 1.8540 2.7851 H 1 UNL1 0.1423 69 H 0.1405 -0.2281 -2.0968 H 1 UNL1 0.1694 70 H -0.3928 -1.6681 -1.2151 H 1 UNL1 0.1444 71 H -3.6188 -1.0574 -2.1892 H 1 UNL1 0.1229 72 H -2.2936 -2.2182 -1.9095 H 1 UNL1 0.1412 73 H 4.0067 0.1764 -1.9813 H 1 UNL1 0.1612 74 H 1.8786 0.0545 3.2575 H 1 UNL1 0.1473 75 H 2.9285 1.3270 2.6164 H 1 UNL1 0.1713 76 H 2.9692 -2.9354 0.3109 H 1 UNL1 0.1424 77 H 1.4836 -3.0319 -0.6385 H 1 UNL1 0.1462 78 H -3.4091 -4.1712 -2.2568 H 1 UNL1 0.1394 79 H -4.8061 -3.2191 -2.8482 H 1 UNL1 0.1129 80 H -5.8577 -3.6795 1.0509 H 1 UNL1 0.1620 81 H -7.2122 -2.6719 0.5196 H 1 UNL1 0.1389 82 H 2.2245 -1.4002 -2.2325 H 1 UNL1 0.1650 83 H 3.6418 -2.4231 -1.9257 H 1 UNL1 0.1579 84 H -6.5634 0.1094 0.9907 H 1 UNL1 0.1556 85 H -6.7001 -1.3466 2.0040 H 1 UNL1 0.1613 86 H -5.6717 -0.0356 2.5235 H 1 UNL1 0.1717 87 H -0.0501 -2.6201 1.3325 H 1 UNL1 0.1540 88 H 1.4722 -2.9139 2.1877 H 1 UNL1 0.1468 89 H 0.4914 -1.5179 2.6035 H 1 UNL1 0.1620 90 H -7.1608 -3.6771 -1.7500 H 1 UNL1 0.1340 91 H -7.2943 -4.9461 -0.5294 H 1 UNL1 0.1405 92 H 6.4885 -0.0212 2.1720 H 1 UNL1 0.1644 93 H 8.2106 -0.4011 2.1322 H 1 UNL1 0.1716 94 H 7.6197 1.1210 1.4324 H 1 UNL1 0.1758 95 H -5.5970 -5.4491 -2.3533 H 1 UNL1 0.1276 96 H -4.4697 5.8370 0.0607 H 1 UNL1 0.1398 97 H -3.0730 6.5486 -0.7448 H 1 UNL1 0.1558 98 H 9.5526 -2.0515 0.3432 H 1 UNL1 0.1669 99 H 10.5015 -1.1979 -0.8819 H 1 UNL1 0.1654 100 H 10.1325 -0.4064 0.6584 H 1 UNL1 0.1535 101 H -1.8010 3.4458 -2.3517 H 1 UNL1 0.1741 102 H -2.6840 4.7047 -3.2405 H 1 UNL1 0.1416 103 H -1.4713 5.1477 -2.0264 H 1 UNL1 0.1603 104 H -5.3611 -6.4409 -0.0059 H 1 UNL1 0.1414 105 H -3.8193 -6.2696 -0.8584 H 1 UNL1 0.1396 106 H -4.2571 -5.1189 0.4050 H 1 UNL1 0.1587 107 H -4.2855 6.3664 -2.9797 H 1 UNL1 0.1454 108 H -5.6843 5.6627 -2.1585 H 1 UNL1 0.1383 109 H -5.2032 7.3284 -1.8168 H 1 UNL1 0.1414 @BOND 1 102 25 1 2 107 27 1 3 79 39 1 4 95 19 1 5 101 25 1 6 25 103 1 7 25 18 1 8 78 39 1 9 82 55 1 10 71 38 1 11 108 27 1 12 69 37 1 13 27 109 1 14 27 20 1 15 73 16 1 16 39 19 1 17 39 56 1 18 48 34 1 19 48 17 1 20 83 55 1 21 72 38 1 22 90 41 1 23 61 10 1 24 58 18 1 25 19 41 1 26 19 26 1 27 55 16 1 28 55 54 1 29 38 56 1 30 38 11 1 31 70 37 1 32 18 20 1 33 18 50 1 34 37 10 1 35 37 1 1 36 16 52 1 37 16 4 1 38 65 13 1 39 64 17 1 40 35 49 2 41 41 91 1 42 41 40 1 43 20 97 1 44 20 96 1 45 99 24 1 46 56 13 1 47 105 26 1 48 10 11 1 49 10 2 1 50 17 24 1 51 17 14 1 52 77 54 1 53 57 4 1 54 57 1 1 55 42 28 1 56 42 2 1 57 49 52 1 58 49 14 1 59 29 43 1 60 26 104 1 61 26 106 1 62 13 40 1 63 13 9 1 64 59 5 1 65 54 76 1 66 54 7 1 67 11 5 1 68 11 60 1 69 24 98 1 70 24 100 1 71 4 43 1 72 4 8 1 73 1 7 1 74 1 3 1 75 50 51 1 76 50 36 2 77 40 81 1 78 40 80 1 79 14 45 1 80 14 23 1 81 2 3 1 82 2 6 1 83 51 6 1 84 45 31 1 85 5 9 1 86 5 12 1 87 33 47 1 88 7 8 1 89 7 22 1 90 9 21 1 91 9 44 1 92 84 21 1 93 3 63 1 94 3 15 1 95 6 12 1 96 6 66 1 97 47 15 1 98 8 62 1 99 8 53 1 100 87 22 1 101 30 44 1 102 94 23 1 103 23 93 1 104 23 92 1 105 12 67 1 106 12 46 1 107 21 85 1 108 21 86 1 109 22 88 1 110 22 89 1 111 15 53 1 112 15 68 1 113 53 75 1 114 53 74 1 115 46 32 1