@MOLECULE 1-o-[(2alpha,3beta)-2,3,19-trihydroxy-23,28-dioxours-12-en-28-yl]-beta-d-glucopyranose 103 108 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4002 -4.1002 -1.3952 O.3 1 UNL11 -0.5645 2 O 7.9915 1.5866 0.4174 O.3 1 UNL11 -0.5849 3 O 7.3069 -0.6216 1.9809 O.3 1 UNL11 -0.5691 4 O -3.1837 0.2741 -0.6168 O.3 1 UNL11 -0.4333 5 O -2.4208 -0.3521 1.4051 O.2 1 UNL11 -0.4987 6 O 7.3684 2.3373 -2.1105 O.2 1 UNL11 -0.4678 7 O -4.6906 1.0900 0.8070 O.3 1 UNL11 -0.4397 8 O -3.0908 2.9670 -1.7786 O.3 1 UNL11 -0.5492 9 O -5.9982 3.5156 -2.1072 O.3 1 UNL11 -0.5606 10 O -7.0915 3.8048 0.6109 O.3 1 UNL11 -0.5405 11 O -5.5134 1.2244 3.5386 O.3 1 UNL11 -0.5423 12 C 1.5516 0.1370 -0.3094 C.3 1 UNL11 0.0752 13 C 2.7049 -0.4812 0.5288 C.3 1 UNL11 -0.1459 14 C 3.9067 0.4657 0.8619 C.3 1 UNL11 0.0862 15 C 0.6668 -1.0789 -0.8276 C.3 1 UNL11 0.0534 16 C 4.3849 1.0435 -0.5047 C.3 1 UNL11 -0.1415 17 C 2.1063 0.9260 -1.5162 C.3 1 UNL11 -0.2981 18 C 0.1582 -1.8433 0.3743 C.2 1 UNL11 -0.0045 19 C -1.1410 -2.6121 0.3246 C.3 1 UNL11 -0.1651 20 C 3.2507 1.8668 -1.1294 C.3 1 UNL11 -0.2745 21 C -2.1961 -1.8684 -0.5205 C.3 1 UNL11 0.0075 22 C -0.4581 -0.5271 -1.7317 C.3 1 UNL11 -0.2966 23 C 2.1243 -1.1491 1.7860 C.3 1 UNL11 -0.2762 24 C 5.7275 1.8032 -0.4641 C.3 1 UNL11 -0.1108 25 C 5.0395 -0.4121 1.4471 C.3 1 UNL11 -0.3440 26 C -1.6279 -1.4980 -1.8924 C.3 1 UNL11 -0.2722 27 C 0.6711 1.0859 0.5204 C.3 1 UNL11 -0.4779 28 C 0.8479 -1.8739 1.5257 C.2 1 UNL11 -0.2102 29 C -0.9508 -4.1003 -0.0960 C.3 1 UNL11 0.3226 30 C 3.5518 1.5377 1.8953 C.3 1 UNL11 -0.4617 31 C 6.7954 0.8786 0.1738 C.3 1 UNL11 0.0887 32 C 1.4993 -2.0716 -1.6701 C.3 1 UNL11 -0.4561 33 C 6.3641 0.3466 1.5527 C.3 1 UNL11 0.1438 34 C -3.5086 -2.6676 -0.6337 C.3 1 UNL11 -0.2907 35 C -2.3260 -4.8256 -0.1252 C.3 1 UNL11 -0.1490 36 C -3.2505 -4.0954 -1.1101 C.3 1 UNL11 -0.2677 37 C 5.6809 3.1641 0.2271 C.3 1 UNL11 -0.4380 38 C -2.5751 -0.6019 0.2418 C.2 1 UNL11 0.6004 39 C 6.2055 2.0954 -1.8864 C.2 1 UNL11 0.3405 40 C 0.0302 -4.8069 0.8491 C.3 1 UNL11 -0.5187 41 C -2.2051 -6.2942 -0.5392 C.3 1 UNL11 -0.4528 42 C -3.6543 1.4885 -0.0742 C.3 1 UNL11 0.3120 43 C -4.2126 2.2591 -1.2927 C.3 1 UNL11 0.0621 44 C -5.2936 3.2869 -0.9029 C.3 1 UNL11 0.0402 45 C -5.4400 2.1671 1.3354 C.3 1 UNL11 0.0121 46 C -6.2565 2.7627 0.1773 C.3 1 UNL11 0.0386 47 C -6.3099 1.4966 2.4085 C.3 1 UNL11 -0.0109 48 H 3.1484 -1.2997 -0.0990 H 1 UNL11 0.1440 49 H 4.5601 0.1522 -1.1698 H 1 UNL11 0.1411 50 H 1.2917 1.5110 -1.9838 H 1 UNL11 0.1404 51 H 2.4561 0.2296 -2.3025 H 1 UNL11 0.1397 52 H -1.5501 -2.6613 1.3771 H 1 UNL11 0.1669 53 H 2.8901 2.6422 -0.4277 H 1 UNL11 0.1476 54 H 3.5926 2.4189 -2.0224 H 1 UNL11 0.1254 55 H -0.8400 0.4374 -1.3410 H 1 UNL11 0.1533 56 H -0.0415 -0.2867 -2.7287 H 1 UNL11 0.1415 57 H 2.8701 -1.8504 2.2153 H 1 UNL11 0.1436 58 H 1.9397 -0.3883 2.5772 H 1 UNL11 0.1536 59 H 5.1921 -1.3228 0.8355 H 1 UNL11 0.1587 60 H 4.7599 -0.7851 2.4513 H 1 UNL11 0.1610 61 H -2.4097 -1.0445 -2.5315 H 1 UNL11 0.1471 62 H -1.2976 -2.4179 -2.4190 H 1 UNL11 0.1735 63 H -0.0645 1.6091 -0.1007 H 1 UNL11 0.1422 64 H 1.2624 1.8550 1.0214 H 1 UNL11 0.1474 65 H 0.1071 0.5497 1.2954 H 1 UNL11 0.1677 66 H 0.4817 -2.4281 2.3901 H 1 UNL11 0.1441 67 H 2.9875 2.3675 1.4548 H 1 UNL11 0.1499 68 H 4.4421 1.9691 2.3659 H 1 UNL11 0.1460 69 H 2.9413 1.1266 2.7092 H 1 UNL11 0.1500 70 H 7.0384 0.0288 -0.5066 H 1 UNL11 0.1313 71 H 0.8509 -2.6362 -2.3539 H 1 UNL11 0.1672 72 H 2.2572 -1.5734 -2.2792 H 1 UNL11 0.1357 73 H 1.9962 -2.8186 -1.0416 H 1 UNL11 0.1499 74 H 6.3478 1.1557 2.3136 H 1 UNL11 0.1305 75 H -4.2001 -2.1507 -1.3288 H 1 UNL11 0.1545 76 H -4.0285 -2.6888 0.3455 H 1 UNL11 0.1480 77 H -2.7638 -4.7782 0.9004 H 1 UNL11 0.1443 78 H -4.2076 -4.6380 -1.2154 H 1 UNL11 0.1357 79 H -2.7909 -4.0854 -2.1189 H 1 UNL11 0.1537 80 H 5.5241 3.0639 1.3084 H 1 UNL11 0.1636 81 H 6.6340 3.7032 0.1142 H 1 UNL11 0.1644 82 H 4.8813 3.7998 -0.1659 H 1 UNL11 0.1455 83 H 5.4734 2.0949 -2.7013 H 1 UNL11 0.1175 84 H 0.1898 -5.8513 0.5670 H 1 UNL11 0.1481 85 H 1.0146 -4.3171 0.8139 H 1 UNL11 0.1742 86 H -0.3175 -4.7884 1.8857 H 1 UNL11 0.1568 87 H -3.1910 -6.7758 -0.5579 H 1 UNL11 0.1473 88 H -1.5878 -6.8681 0.1605 H 1 UNL11 0.1455 89 H -1.7782 -6.4055 -1.5413 H 1 UNL11 0.1400 90 H -0.2356 -5.0121 -1.7018 H 1 UNL11 0.3108 91 H 8.2864 2.0247 -0.4174 H 1 UNL11 0.3523 92 H 8.2139 -0.2537 1.8965 H 1 UNL11 0.3345 93 H -2.8504 2.0150 0.4798 H 1 UNL11 0.1497 94 H -4.5882 1.5612 -2.0771 H 1 UNL11 0.1666 95 H -4.8273 4.2534 -0.6001 H 1 UNL11 0.1429 96 H -4.7600 2.9164 1.7994 H 1 UNL11 0.1425 97 H -6.9810 2.0265 -0.2456 H 1 UNL11 0.1758 98 H -3.3079 3.3863 -2.6402 H 1 UNL11 0.3347 99 H -7.0986 2.1750 2.7845 H 1 UNL11 0.1555 100 H -6.7603 0.5554 2.0426 H 1 UNL11 0.1359 101 H -6.8492 3.9703 -1.9196 H 1 UNL11 0.3364 102 H -6.5986 4.4832 1.1178 H 1 UNL11 0.3189 103 H -4.7257 0.6957 3.2661 H 1 UNL11 0.3360 @BOND 1 1 29 1 2 1 90 1 3 2 31 1 4 2 91 1 5 3 33 1 6 3 92 1 7 4 38 1 8 4 42 1 9 5 38 2 10 6 39 2 11 7 42 1 12 7 45 1 13 8 43 1 14 8 98 1 15 9 44 1 16 9 101 1 17 10 46 1 18 10 102 1 19 11 47 1 20 11 103 1 21 12 13 1 22 12 17 1 23 12 27 1 24 13 14 1 25 13 23 1 26 13 48 1 27 14 16 1 28 14 25 1 29 14 30 1 30 15 12 1 31 15 18 1 32 15 22 1 33 15 32 1 34 16 20 1 35 16 24 1 36 16 49 1 37 17 20 1 38 17 50 1 39 17 51 1 40 18 19 1 41 18 28 2 42 19 21 1 43 19 52 1 44 20 53 1 45 20 54 1 46 21 26 1 47 21 34 1 48 21 38 1 49 22 26 1 50 22 55 1 51 22 56 1 52 23 28 1 53 23 57 1 54 23 58 1 55 24 31 1 56 24 37 1 57 24 39 1 58 25 33 1 59 25 59 1 60 25 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 66 28 66 1 67 29 19 1 68 29 40 1 69 30 67 1 70 30 68 1 71 30 69 1 72 31 33 1 73 31 70 1 74 32 71 1 75 32 72 1 76 32 73 1 77 33 74 1 78 34 36 1 79 34 75 1 80 34 76 1 81 35 29 1 82 35 36 1 83 35 41 1 84 35 77 1 85 36 78 1 86 36 79 1 87 37 80 1 88 37 81 1 89 37 82 1 90 39 83 1 91 40 84 1 92 40 85 1 93 40 86 1 94 41 87 1 95 41 88 1 96 41 89 1 97 42 43 1 98 42 93 1 99 43 44 1 100 43 94 1 101 44 46 1 102 44 95 1 103 45 46 1 104 45 47 1 105 45 96 1 106 46 97 1 107 47 99 1 108 47 100 1