@MOLECULE (1r,2r,4as,6ar,8s,9r,10as,12as)-9-acetoxy-8-(beta-d-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxylic acid 110 114 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2147 0.1292 0.1147 O.3 1 UNL11 -0.3908 2 O -3.4935 1.7175 -2.0541 O.3 1 UNL11 -0.4775 3 O 5.7807 0.1309 -2.9620 O.3 1 UNL11 -0.5877 4 O 4.6568 -1.7545 -2.6618 O.2 1 UNL11 -0.5227 5 O -4.7462 -1.1086 1.1804 O.3 1 UNL11 -0.4601 6 O -3.8601 -1.2362 -2.3529 O.3 1 UNL11 -0.5860 7 O -5.3193 2.9114 -1.5325 O.2 1 UNL11 -0.5153 8 O -4.5492 -3.9973 -1.6727 O.3 1 UNL11 -0.5649 9 O -6.7191 -3.9541 0.2273 O.3 1 UNL11 -0.5519 10 O -6.4981 -1.1931 3.3381 O.3 1 UNL11 -0.5388 11 C 3.3607 0.2171 -0.6190 C.3 1 UNL11 0.0895 12 C 3.1790 0.9425 0.7492 C.3 1 UNL11 0.0606 13 C -0.4565 2.2084 0.0421 C.3 1 UNL11 0.0787 14 C 4.8697 -0.1133 -0.8237 C.3 1 UNL11 -0.2424 15 C 1.7158 1.3084 0.9213 C.2 1 UNL11 -0.0453 16 C -1.0513 1.5771 1.3339 C.3 1 UNL11 -0.1403 17 C 5.5621 -0.9606 0.2962 C.3 1 UNL11 0.0958 18 C 0.9611 1.6736 -0.1289 C.2 1 UNL11 -0.0667 19 C 3.7240 0.0095 1.8480 C.3 1 UNL11 -0.2862 20 C 2.9203 1.2009 -1.7263 C.3 1 UNL11 -0.3029 21 C -2.5471 1.8506 1.6223 C.3 1 UNL11 0.0692 22 C 5.2132 -0.2948 1.6481 C.3 1 UNL11 -0.2944 23 C 1.4588 1.6365 -1.5453 C.3 1 UNL11 -0.2642 24 C -0.1515 1.9520 2.5159 C.3 1 UNL11 -0.2742 25 C 1.2165 1.2864 2.3334 C.3 1 UNL11 -0.2822 26 C -1.3573 1.8079 -1.1471 C.3 1 UNL11 -0.3264 27 C 2.4783 -1.0339 -0.7083 C.3 1 UNL11 -0.4715 28 C 3.9294 2.2937 0.8257 C.3 1 UNL11 -0.4563 29 C 7.1178 -0.8744 0.0405 C.3 1 UNL11 -0.1325 30 C -3.3792 1.5261 0.3553 C.3 1 UNL11 0.0335 31 C -2.8064 2.2168 -0.8938 C.3 1 UNL11 0.1138 32 C -0.3148 3.7405 0.0823 C.3 1 UNL11 -0.4584 33 C 5.1048 -2.4195 0.3256 C.3 1 UNL11 -0.4700 34 C 5.0485 -0.7225 -2.1829 C.2 1 UNL11 0.6565 35 C -3.0295 0.8942 2.7307 C.3 1 UNL11 -0.4564 36 C -2.8602 3.2831 2.0647 C.3 1 UNL11 -0.4654 37 C 7.9990 -0.8735 1.3207 C.3 1 UNL11 -0.0686 38 C 7.6065 -1.9538 -0.9328 C.3 1 UNL11 -0.4470 39 C 8.0156 -2.2067 2.0742 C.3 1 UNL11 -0.4529 40 C 9.4431 -0.4792 0.9631 C.3 1 UNL11 -0.4566 41 C -4.3936 -0.5892 -0.0961 C.3 1 UNL11 0.2611 42 C -4.7661 2.1392 -2.2716 C.2 1 UNL11 0.6365 43 C -3.9679 -1.7399 -1.0378 C.3 1 UNL11 0.0371 44 C -5.0662 -2.8096 -1.1064 C.3 1 UNL11 0.0652 45 C -5.8666 -1.9768 1.1461 C.3 1 UNL11 0.0430 46 C -5.5149 -3.2234 0.3091 C.3 1 UNL11 0.0737 47 C -5.3048 1.4952 -3.4994 C.3 1 UNL11 -0.5217 48 C -6.0892 -2.3380 2.6226 C.3 1 UNL11 -0.0112 49 H 5.4043 0.8830 -0.8237 H 1 UNL11 0.1797 50 H -0.9782 0.4619 1.1839 H 1 UNL11 0.1619 51 H 3.5960 0.4698 2.8462 H 1 UNL11 0.1347 52 H 3.1365 -0.9267 1.8740 H 1 UNL11 0.1455 53 H 3.5832 2.0852 -1.7388 H 1 UNL11 0.1430 54 H 3.0404 0.7337 -2.7226 H 1 UNL11 0.1433 55 H 5.5510 -0.9523 2.4736 H 1 UNL11 0.1434 56 H 5.7852 0.6479 1.7567 H 1 UNL11 0.1405 57 H 1.3233 2.6350 -2.0114 H 1 UNL11 0.1424 58 H 0.8200 0.9370 -2.1307 H 1 UNL11 0.1513 59 H -0.0426 3.0487 2.5932 H 1 UNL11 0.1407 60 H -0.5987 1.6279 3.4735 H 1 UNL11 0.1391 61 H 1.9491 1.7777 3.0068 H 1 UNL11 0.1429 62 H 1.1516 0.2272 2.6684 H 1 UNL11 0.1506 63 H -1.0067 2.2719 -2.0879 H 1 UNL11 0.1553 64 H -1.3031 0.7099 -1.3017 H 1 UNL11 0.1663 65 H 2.7071 -1.7657 0.0717 H 1 UNL11 0.1512 66 H 2.5974 -1.5461 -1.6713 H 1 UNL11 0.1658 67 H 1.4150 -0.7880 -0.6014 H 1 UNL11 0.1588 68 H 3.4728 3.0411 0.1668 H 1 UNL11 0.1513 69 H 3.8896 2.6984 1.8424 H 1 UNL11 0.1431 70 H 4.9826 2.2037 0.5471 H 1 UNL11 0.1457 71 H 7.3026 0.1184 -0.4490 H 1 UNL11 0.1362 72 H -4.4472 1.7914 0.5096 H 1 UNL11 0.1498 73 H -2.9466 3.3180 -0.8515 H 1 UNL11 0.1471 74 H 0.3954 4.0517 0.8576 H 1 UNL11 0.1529 75 H 0.0639 4.1256 -0.8708 H 1 UNL11 0.1447 76 H -1.2650 4.2417 0.2857 H 1 UNL11 0.1465 77 H 5.8022 -3.0472 0.8907 H 1 UNL11 0.1485 78 H 5.0231 -2.8518 -0.6808 H 1 UNL11 0.1705 79 H 4.1226 -2.5334 0.7993 H 1 UNL11 0.1488 80 H -2.8314 -0.1548 2.4659 H 1 UNL11 0.1704 81 H -2.5381 1.0972 3.6858 H 1 UNL11 0.1413 82 H -4.1093 0.9804 2.8880 H 1 UNL11 0.1424 83 H -2.2623 3.5663 2.9384 H 1 UNL11 0.1535 84 H -2.6589 4.0194 1.2794 H 1 UNL11 0.1471 85 H -3.9149 3.3928 2.3457 H 1 UNL11 0.1514 86 H 7.6136 -0.0855 2.0143 H 1 UNL11 0.1265 87 H 7.5817 -2.9529 -0.4852 H 1 UNL11 0.1485 88 H 7.0092 -1.9991 -1.8478 H 1 UNL11 0.1473 89 H 8.6404 -1.7615 -1.2427 H 1 UNL11 0.1427 90 H 7.0103 -2.5106 2.3845 H 1 UNL11 0.1442 91 H 8.6302 -2.1373 2.9785 H 1 UNL11 0.1381 92 H 8.4325 -3.0133 1.4615 H 1 UNL11 0.1472 93 H 10.0382 -0.3156 1.8675 H 1 UNL11 0.1389 94 H 9.9440 -1.2613 0.3833 H 1 UNL11 0.1466 95 H 9.4754 0.4432 0.3748 H 1 UNL11 0.1417 96 H -5.2250 0.0282 -0.4909 H 1 UNL11 0.1226 97 H 5.9391 -0.1975 -3.8770 H 1 UNL11 0.3505 98 H -2.9838 -2.1682 -0.7411 H 1 UNL11 0.1653 99 H -5.9247 -2.4769 -1.7333 H 1 UNL11 0.1495 100 H -6.7484 -1.4410 0.7301 H 1 UNL11 0.1506 101 H -4.7430 -3.8585 0.7983 H 1 UNL11 0.1496 102 H -4.7124 1.7590 -4.3898 H 1 UNL11 0.1865 103 H -6.3466 1.8028 -3.6822 H 1 UNL11 0.1864 104 H -5.2853 0.3918 -3.4257 H 1 UNL11 0.2016 105 H -3.3524 -0.3864 -2.3474 H 1 UNL11 0.3549 106 H -6.9324 -3.0470 2.7383 H 1 UNL11 0.1610 107 H -5.1764 -2.7473 3.0907 H 1 UNL11 0.1287 108 H -4.1045 -3.7916 -2.5249 H 1 UNL11 0.3391 109 H -6.6047 -4.7053 -0.3983 H 1 UNL11 0.3376 110 H -5.8570 -0.4651 3.1796 H 1 UNL11 0.3221 @BOND 1 1 30 1 2 1 41 1 3 2 31 1 4 2 42 1 5 3 34 1 6 3 97 1 7 4 34 2 8 5 41 1 9 5 45 1 10 6 43 1 11 6 105 1 12 7 42 2 13 8 44 1 14 8 108 1 15 9 46 1 16 9 109 1 17 10 48 1 18 10 110 1 19 11 12 1 20 11 20 1 21 11 27 1 22 12 15 1 23 12 19 1 24 12 28 1 25 13 16 1 26 13 18 1 27 13 26 1 28 13 32 1 29 14 11 1 30 14 34 1 31 14 49 1 32 15 18 2 33 15 25 1 34 16 21 1 35 16 24 1 36 16 50 1 37 17 14 1 38 17 22 1 39 17 29 1 40 17 33 1 41 18 23 1 42 19 22 1 43 19 51 1 44 19 52 1 45 20 23 1 46 20 53 1 47 20 54 1 48 21 30 1 49 21 35 1 50 21 36 1 51 22 55 1 52 22 56 1 53 23 57 1 54 23 58 1 55 24 25 1 56 24 59 1 57 24 60 1 58 25 61 1 59 25 62 1 60 26 31 1 61 26 63 1 62 26 64 1 63 27 65 1 64 27 66 1 65 27 67 1 66 28 68 1 67 28 69 1 68 28 70 1 69 29 37 1 70 29 38 1 71 29 71 1 72 30 31 1 73 30 72 1 74 31 73 1 75 32 74 1 76 32 75 1 77 32 76 1 78 33 77 1 79 33 78 1 80 33 79 1 81 35 80 1 82 35 81 1 83 35 82 1 84 36 83 1 85 36 84 1 86 36 85 1 87 37 39 1 88 37 40 1 89 37 86 1 90 38 87 1 91 38 88 1 92 38 89 1 93 39 90 1 94 39 91 1 95 39 92 1 96 40 93 1 97 40 94 1 98 40 95 1 99 41 43 1 100 41 96 1 101 42 47 1 102 43 44 1 103 43 98 1 104 44 46 1 105 44 99 1 106 45 46 1 107 45 48 1 108 45 100 1 109 46 101 1 110 47 102 1 111 47 103 1 112 47 104 1 113 48 106 1 114 48 107 1