@MOLECULE (1beta,3beta,5beta,11alpha)-3-[(6-deoxy-alpha-l-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycardanolide 87 92 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6869 3.0186 -1.0488 O.3 1 UNL11 -0.5752 2 O 2.4426 2.0280 0.3488 O.3 1 UNL11 -0.5969 3 O -2.0840 -1.3298 0.8523 O.3 1 UNL11 -0.5959 4 O 2.0537 -0.2942 2.1294 O.3 1 UNL11 -0.5772 5 O 0.0500 1.0869 3.2806 O.3 1 UNL11 -0.5755 6 O 3.4655 -0.3107 -0.4616 O.3 1 UNL11 -0.5094 7 O -7.2152 -2.2396 1.0215 O.3 1 UNL11 -0.3973 8 O -8.1461 -3.5059 -0.5508 O.2 1 UNL11 -0.4443 9 O 5.0210 -1.5399 -1.6155 O.3 1 UNL11 -0.4344 10 O 6.6949 0.8327 -1.5670 O.3 1 UNL11 -0.5485 11 O 7.2336 0.7055 1.0717 O.3 1 UNL11 -0.5378 12 O 6.9566 -2.1541 1.3605 O.3 1 UNL11 -0.5500 13 C -3.1088 1.7481 -0.7975 C.3 1 UNL11 0.2795 14 C -4.0928 1.0362 0.1964 C.3 1 UNL11 0.0602 15 C -1.7053 2.0021 -0.2011 C.3 1 UNL11 -0.1773 16 C -1.0716 0.6909 0.2942 C.3 1 UNL11 -0.1571 17 C 0.3620 0.9072 0.8495 C.3 1 UNL11 -0.1239 18 C -4.6087 -0.2148 -0.5834 C.3 1 UNL11 -0.1462 19 C 1.2215 1.6114 -0.2385 C.3 1 UNL11 0.3266 20 C -1.9859 0.0087 1.3332 C.3 1 UNL11 0.1460 21 C -3.3719 0.6384 1.4943 C.3 1 UNL11 -0.3590 22 C -3.1064 0.9324 -2.1081 C.3 1 UNL11 -0.3387 23 C -0.8204 2.7084 -1.2393 C.3 1 UNL11 -0.2819 24 C -4.4106 0.1328 -2.0738 C.3 1 UNL11 -0.2699 25 C 0.5849 2.9359 -0.6950 C.3 1 UNL11 -0.3153 26 C 0.9720 -0.4655 1.2391 C.3 1 UNL11 0.1701 27 C -5.2253 1.9985 0.5766 C.3 1 UNL11 -0.4518 28 C -6.0608 -0.6075 -0.3117 C.3 1 UNL11 -0.1461 29 C 1.5179 0.6971 -1.4445 C.3 1 UNL11 -0.4048 30 C 0.3555 1.8120 2.1093 C.3 1 UNL11 0.0075 31 C 1.4088 -1.3436 0.0620 C.3 1 UNL11 -0.3740 32 C 2.1850 -0.6151 -1.0291 C.3 1 UNL11 0.1571 33 C -6.5406 -1.7722 -1.1996 C.3 1 UNL11 -0.3949 34 C -6.2893 -1.1529 1.1157 C.3 1 UNL11 -0.0479 35 C -7.3913 -2.6160 -0.2872 C.2 1 UNL11 0.5985 36 C 4.5352 -0.2589 -1.3793 C.3 1 UNL11 0.2678 37 C 5.5860 0.6577 -0.7092 C.3 1 UNL11 0.0177 38 C 6.1613 -0.0283 0.5418 C.3 1 UNL11 0.0788 39 C 5.4786 -2.2464 -0.4582 C.3 1 UNL11 0.1269 40 C 6.6385 -1.4493 0.1790 C.3 1 UNL11 0.0519 41 C 5.9411 -3.5873 -1.0026 C.3 1 UNL11 -0.4613 42 H -1.8414 2.6959 0.6688 H 1 UNL11 0.1648 43 H -0.9934 -0.0150 -0.5767 H 1 UNL11 0.1636 44 H -3.9401 -1.0774 -0.3365 H 1 UNL11 0.1678 45 H -1.5008 -0.0468 2.3409 H 1 UNL11 0.1579 46 H -4.0170 -0.0437 2.0796 H 1 UNL11 0.1463 47 H -3.2581 1.5416 2.1356 H 1 UNL11 0.1652 48 H -2.2373 0.2533 -2.1543 H 1 UNL11 0.1506 49 H -3.0474 1.5818 -2.9939 H 1 UNL11 0.1391 50 H -1.2674 3.6856 -1.5104 H 1 UNL11 0.1402 51 H -0.7756 2.1252 -2.1777 H 1 UNL11 0.1355 52 H -5.2505 0.7430 -2.4512 H 1 UNL11 0.1455 53 H -4.3600 -0.7661 -2.7054 H 1 UNL11 0.1357 54 H 1.2307 3.4189 -1.4523 H 1 UNL11 0.1521 55 H 0.5709 3.6468 0.1557 H 1 UNL11 0.1633 56 H 0.2527 -1.0395 1.8805 H 1 UNL11 0.1563 57 H -5.8197 2.2827 -0.3019 H 1 UNL11 0.1605 58 H -4.8233 2.9402 0.9782 H 1 UNL11 0.1622 59 H -5.8929 1.5772 1.3316 H 1 UNL11 0.1376 60 H -6.7234 0.2737 -0.4864 H 1 UNL11 0.1588 61 H 2.1592 1.2454 -2.1609 H 1 UNL11 0.1574 62 H 0.5810 0.4758 -1.9903 H 1 UNL11 0.1645 63 H -0.4433 2.5733 2.0702 H 1 UNL11 0.1335 64 H 1.3347 2.3108 2.2504 H 1 UNL11 0.1469 65 H 0.5132 -1.8271 -0.3818 H 1 UNL11 0.1708 66 H 2.0324 -2.1744 0.4639 H 1 UNL11 0.1804 67 H 2.3359 -1.2865 -1.9071 H 1 UNL11 0.1310 68 H -3.2523 3.4696 -1.7940 H 1 UNL11 0.3111 69 H 3.1258 1.3367 0.2313 H 1 UNL11 0.3367 70 H -2.6138 -1.8815 1.4542 H 1 UNL11 0.3174 71 H -5.7021 -2.3744 -1.5992 H 1 UNL11 0.1817 72 H -7.1111 -1.4264 -2.0792 H 1 UNL11 0.1802 73 H -5.3793 -1.5690 1.5761 H 1 UNL11 0.1346 74 H -6.7684 -0.4306 1.7949 H 1 UNL11 0.1455 75 H 2.8206 0.1118 1.6771 H 1 UNL11 0.3340 76 H 0.8090 0.4979 3.5021 H 1 UNL11 0.3430 77 H 4.2210 0.0852 -2.3876 H 1 UNL11 0.1315 78 H 5.1791 1.6682 -0.4806 H 1 UNL11 0.1569 79 H 5.4254 -0.0450 1.3800 H 1 UNL11 0.1656 80 H 4.6316 -2.3541 0.2557 H 1 UNL11 0.1470 81 H 7.5367 -1.4238 -0.4738 H 1 UNL11 0.1471 82 H 6.4280 0.8723 -2.5064 H 1 UNL11 0.3275 83 H 6.6608 -3.4660 -1.8217 H 1 UNL11 0.1585 84 H 5.1008 -4.1736 -1.3914 H 1 UNL11 0.1531 85 H 6.4303 -4.1700 -0.2075 H 1 UNL11 0.1742 86 H 7.8634 0.9616 0.3578 H 1 UNL11 0.3359 87 H 7.5137 -1.5851 1.9400 H 1 UNL11 0.3349 @BOND 1 1 13 1 2 1 68 1 3 2 19 1 4 2 69 1 5 3 20 1 6 3 70 1 7 4 26 1 8 4 75 1 9 5 30 1 10 5 76 1 11 6 32 1 12 6 36 1 13 7 34 1 14 7 35 1 15 8 35 2 16 9 36 1 17 9 39 1 18 10 37 1 19 10 82 1 20 11 38 1 21 11 86 1 22 12 40 1 23 12 87 1 24 13 14 1 25 13 22 1 26 14 18 1 27 14 21 1 28 14 27 1 29 15 13 1 30 15 23 1 31 15 42 1 32 16 15 1 33 16 43 1 34 17 16 1 35 17 30 1 36 18 24 1 37 18 28 1 38 18 44 1 39 19 17 1 40 19 25 1 41 19 29 1 42 20 16 1 43 20 21 1 44 20 45 1 45 21 46 1 46 21 47 1 47 22 24 1 48 22 48 1 49 22 49 1 50 23 25 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 26 17 1 58 26 31 1 59 26 56 1 60 27 57 1 61 27 58 1 62 27 59 1 63 28 33 1 64 28 34 1 65 28 60 1 66 29 32 1 67 29 61 1 68 29 62 1 69 30 63 1 70 30 64 1 71 31 32 1 72 31 65 1 73 31 66 1 74 32 67 1 75 33 35 1 76 33 71 1 77 33 72 1 78 34 73 1 79 34 74 1 80 36 37 1 81 36 77 1 82 37 38 1 83 37 78 1 84 38 40 1 85 38 79 1 86 39 40 1 87 39 41 1 88 39 80 1 89 40 81 1 90 41 83 1 91 41 84 1 92 41 85 1