@MOLECULE (3beta,5beta,7beta,9xi,17xi)-3-{[(5xi)-2-o-acetyl-6-deoxy-3-o-methyl-alpha-d-lyxo-hexopyranosyl]oxy}-14-hydroxy-7,8-epoxycard-20(22)-enolide 88 94 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.2273 -0.5749 0.9349 C.3 1 UNL1 0.0745 2 C -3.4826 0.1474 0.4492 C.3 1 UNL1 0.2626 3 O -2.4768 -1.3642 2.1053 O.3 1 UNL1 -0.3884 4 C -1.6357 -0.2072 2.2544 C.3 1 UNL1 0.0190 5 C -1.4023 -1.2044 -0.1604 C.3 1 UNL1 -0.1520 6 C -4.3383 -0.6787 -0.5634 C.3 1 UNL1 0.0485 7 C 5.3683 -0.0790 0.4540 C.3 1 UNL1 0.0302 8 C -0.0573 -1.7878 0.3349 C.3 1 UNL1 0.0763 9 C 4.1076 0.7263 0.0737 C.3 1 UNL1 0.2805 10 C 6.5782 0.8838 0.5195 C.3 1 UNL1 0.0231 11 O 4.2897 1.3999 -1.1569 O.3 1 UNL1 -0.4483 12 C -6.3858 0.8123 -0.8111 C.2 1 UNL1 0.0762 13 C -5.0802 0.4221 -1.3941 C.3 1 UNL1 -0.1477 14 C 0.6400 -0.7882 1.2969 C.3 1 UNL1 -0.0958 15 C 6.6656 1.7756 -0.7414 C.3 1 UNL1 0.0810 16 C -7.6079 0.4000 -1.1992 C.2 1 UNL1 -0.3651 17 C 5.3100 2.3738 -1.1701 C.3 1 UNL1 0.1058 18 C -0.1960 -0.5187 2.5597 C.3 1 UNL1 -0.3192 19 C -3.1923 1.5105 -0.2084 C.3 1 UNL1 -0.3032 20 C -8.6269 1.0638 -0.3603 C.2 1 UNL1 0.5934 21 C -3.4547 -1.4792 -1.5484 C.3 1 UNL1 -0.3001 22 O 5.7201 -0.9665 -0.5861 O.3 1 UNL1 -0.4602 23 C -2.3100 -2.2273 -0.8595 C.3 1 UNL1 -0.2724 24 O 3.1067 -0.2277 -0.1491 O.3 1 UNL1 -0.4518 25 O -7.9683 1.8995 0.5369 O.3 1 UNL1 -0.4001 26 C -4.0865 1.6053 -1.4536 C.3 1 UNL1 -0.2672 27 C 0.8851 -2.0342 -0.8689 C.3 1 UNL1 -0.2839 28 C 5.0277 -2.1396 -0.7821 C.2 1 UNL1 0.6525 29 C -6.5511 1.7847 0.3326 C.3 1 UNL1 -0.0712 30 C 0.9627 0.5380 0.5914 C.3 1 UNL1 -0.3339 31 O -4.2674 0.4698 1.5806 O.3 1 UNL1 -0.5853 32 C 1.8660 0.3063 -0.6247 C.3 1 UNL1 0.1407 33 O -9.8211 1.0026 -0.3379 O.2 1 UNL1 -0.4371 34 O 5.1098 -2.5893 -1.8921 O.2 1 UNL1 -0.4422 35 O 6.3662 1.7649 1.6045 O.3 1 UNL1 -0.3910 36 O 7.1728 0.9962 -1.7929 O.3 1 UNL1 -0.5459 37 C 1.3223 -0.7555 -1.5848 C.3 1 UNL1 -0.3008 38 C -5.2870 -1.6299 0.1543 C.3 1 UNL1 -0.4637 39 C -0.2505 -3.1338 1.0498 C.3 1 UNL1 -0.4732 40 C 4.9276 3.5961 -0.3448 C.3 1 UNL1 -0.5025 41 C 4.3726 -2.7859 0.3881 C.3 1 UNL1 -0.5487 42 C 6.9534 1.3380 2.8201 C.3 1 UNL1 -0.1943 43 H -2.0908 0.5921 2.8500 H 1 UNL1 0.1602 44 H -1.1533 -0.3961 -0.9007 H 1 UNL1 0.1558 45 H 5.2258 -0.6208 1.4101 H 1 UNL1 0.1373 46 H 3.8039 1.4490 0.8599 H 1 UNL1 0.1219 47 H 7.5247 0.3060 0.6233 H 1 UNL1 0.1565 48 H -5.2628 0.0361 -2.4287 H 1 UNL1 0.1549 49 H 1.6096 -1.2475 1.6162 H 1 UNL1 0.1417 50 H 7.4318 2.5726 -0.6077 H 1 UNL1 0.1587 51 H -7.8895 -0.2852 -1.9733 H 1 UNL1 0.1861 52 H 5.3371 2.6116 -2.2658 H 1 UNL1 0.1651 53 H -0.1590 -1.4095 3.2246 H 1 UNL1 0.1636 54 H 0.2625 0.3025 3.1440 H 1 UNL1 0.1487 55 H -2.1274 1.6215 -0.4635 H 1 UNL1 0.1437 56 H -3.4203 2.3202 0.5127 H 1 UNL1 0.1679 57 H -3.0293 -0.8012 -2.3141 H 1 UNL1 0.1420 58 H -4.0872 -2.1982 -2.1041 H 1 UNL1 0.1475 59 H -2.7038 -2.9563 -0.1252 H 1 UNL1 0.1554 60 H -1.7387 -2.8153 -1.6003 H 1 UNL1 0.1447 61 H -4.6070 2.5748 -1.5093 H 1 UNL1 0.1446 62 H -3.4792 1.5437 -2.3739 H 1 UNL1 0.1395 63 H 0.3995 -2.7157 -1.5926 H 1 UNL1 0.1401 64 H 1.7857 -2.5737 -0.5150 H 1 UNL1 0.1458 65 H -6.1840 2.8010 0.1215 H 1 UNL1 0.1554 66 H -6.1271 1.4225 1.2903 H 1 UNL1 0.1931 67 H 1.4625 1.2262 1.2987 H 1 UNL1 0.1420 68 H 0.0350 1.0498 0.2790 H 1 UNL1 0.1468 69 H -4.3306 -0.3010 2.1920 H 1 UNL1 0.3431 70 H 2.0448 1.2602 -1.1718 H 1 UNL1 0.1357 71 H 6.5934 0.2028 -1.9319 H 1 UNL1 0.3535 72 H 0.4867 -0.3279 -2.1690 H 1 UNL1 0.1416 73 H 2.1138 -1.0031 -2.3265 H 1 UNL1 0.1671 74 H -5.9604 -1.1056 0.8458 H 1 UNL1 0.1630 75 H -4.7299 -2.3722 0.7419 H 1 UNL1 0.1582 76 H -5.9218 -2.1775 -0.5528 H 1 UNL1 0.1553 77 H -1.0364 -3.0710 1.8149 H 1 UNL1 0.1700 78 H 0.6668 -3.4617 1.5475 H 1 UNL1 0.1401 79 H -0.5464 -3.9240 0.3523 H 1 UNL1 0.1466 80 H 5.0541 3.4302 0.7325 H 1 UNL1 0.1650 81 H 3.8790 3.8677 -0.5169 H 1 UNL1 0.1585 82 H 5.5416 4.4639 -0.6116 H 1 UNL1 0.1574 83 H 3.5025 -2.2056 0.7440 H 1 UNL1 0.2012 84 H 5.0651 -2.9114 1.2310 H 1 UNL1 0.1764 85 H 3.9978 -3.7871 0.1155 H 1 UNL1 0.1894 86 H 6.7009 2.1528 3.5116 H 1 UNL1 0.1474 87 H 8.0405 1.2521 2.7214 H 1 UNL1 0.1304 88 H 6.5134 0.3975 3.1623 H 1 UNL1 0.1215 @BOND 1 48 13 1 2 62 26 1 3 73 37 1 4 57 21 1 5 52 17 1 6 72 37 1 7 58 21 1 8 51 16 1 9 71 36 1 10 34 28 2 11 36 15 1 12 60 23 1 13 63 27 1 14 37 27 1 15 37 32 1 16 21 23 1 17 21 6 1 18 61 26 1 19 26 13 1 20 26 19 1 21 13 12 1 22 13 6 1 23 16 12 2 24 16 20 1 25 70 32 1 26 17 11 1 27 17 15 1 28 17 40 1 29 11 9 1 30 44 5 1 31 27 64 1 32 27 8 1 33 23 5 1 34 23 59 1 35 12 29 1 36 28 22 1 37 28 41 1 38 15 50 1 39 15 10 1 40 32 24 1 41 32 30 1 42 82 40 1 43 22 7 1 44 6 38 1 45 6 2 1 46 76 38 1 47 81 40 1 48 55 19 1 49 20 33 2 50 20 25 1 51 40 80 1 52 19 2 1 53 19 56 1 54 5 8 1 55 5 1 1 56 24 9 1 57 9 7 1 58 9 46 1 59 85 41 1 60 65 29 1 61 38 75 1 62 38 74 1 63 68 30 1 64 29 25 1 65 29 66 1 66 8 39 1 67 8 14 1 68 79 39 1 69 41 83 1 70 41 84 1 71 2 1 1 72 2 31 1 73 7 10 1 74 7 45 1 75 10 47 1 76 10 35 1 77 30 14 1 78 30 67 1 79 1 3 1 80 1 4 1 81 39 78 1 82 39 77 1 83 14 49 1 84 14 18 1 85 31 69 1 86 35 42 1 87 3 4 1 88 4 18 1 89 4 43 1 90 18 54 1 91 18 53 1 92 87 42 1 93 42 88 1 94 42 86 1