@MOLECULE (1s,2r,4as,6ar,8r,9r,10as,12as)-9-acetoxy-8-(beta-d-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methyl-2-butanyl]-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxylic acid 109 113 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.4956 -0.2760 0.6499 O.3 1 UNL1 -0.4730 2 O -3.3584 2.1127 -0.3968 O.3 1 UNL1 -0.4848 3 O 6.3857 -2.5210 1.0561 O.2 1 UNL1 -0.4815 4 O 6.6531 2.6067 -1.2443 O.3 1 UNL1 -0.5664 5 O 6.0150 2.9050 0.8190 O.2 1 UNL1 -0.4351 6 O -6.6965 0.0315 0.5649 O.3 1 UNL1 -0.4021 7 O -6.3201 1.5258 -1.9636 O.3 1 UNL1 -0.5565 8 O -4.5044 3.8612 -0.9308 O.2 1 UNL1 -0.4818 9 O -6.2126 -0.6883 -3.4613 O.3 1 UNL1 -0.5547 10 O -7.6597 -2.5220 -1.7738 O.3 1 UNL1 -0.5578 11 O -8.0306 -1.8125 2.2687 O.3 1 UNL1 -0.5456 12 C 3.9832 0.7509 0.3874 C.3 1 UNL1 0.0907 13 C 3.3568 -0.6573 0.1522 C.3 1 UNL1 0.0688 14 C -0.3045 0.4427 1.0241 C.3 1 UNL1 0.0687 15 C -0.8684 -0.9914 0.8135 C.3 1 UNL1 -0.1546 16 C 1.9170 -0.6564 0.6462 C.2 1 UNL1 -0.0456 17 C 1.1452 0.4384 0.5508 C.2 1 UNL1 -0.0649 18 C 5.4056 0.7789 -0.2406 C.3 1 UNL1 -0.2809 19 C -2.3873 -1.1905 1.0512 C.3 1 UNL1 0.0817 20 C 3.1286 1.7979 -0.3560 C.3 1 UNL1 -0.3002 21 C 6.4095 -0.2771 0.2904 C.3 1 UNL1 -0.0330 22 C 1.6546 1.7626 0.0661 C.3 1 UNL1 -0.2685 23 C -0.0323 -1.9655 1.6472 C.3 1 UNL1 -0.2759 24 C 4.2258 -1.6891 0.8849 C.3 1 UNL1 -0.4079 25 C -1.1621 1.4234 0.1970 C.3 1 UNL1 -0.3480 26 C 1.4163 -1.9783 1.1461 C.3 1 UNL1 -0.2832 27 C -3.1599 -0.1149 0.2324 C.3 1 UNL1 0.0796 28 C -2.6441 1.3046 0.5414 C.3 1 UNL1 0.1014 29 C 5.7213 -1.5651 0.7269 C.2 1 UNL1 0.4853 30 C 3.9870 1.0865 1.8818 C.3 1 UNL1 -0.4723 31 C 3.2700 -1.0550 -1.3353 C.3 1 UNL1 -0.4673 32 C -0.2672 0.9117 2.4885 C.3 1 UNL1 -0.4606 33 C 7.4760 -0.5546 -0.8280 C.3 1 UNL1 -0.1064 34 C -2.8099 -2.5586 0.4772 C.3 1 UNL1 -0.4600 35 C -2.8088 -1.1429 2.5204 C.3 1 UNL1 -0.4528 36 C 7.1382 0.2421 1.5413 C.3 1 UNL1 -0.4627 37 C 6.0201 2.1569 -0.1165 C.2 1 UNL1 0.6345 38 C 6.8784 -1.2083 -2.1035 C.3 1 UNL1 -0.0841 39 C 8.6801 -1.3470 -0.3138 C.3 1 UNL1 -0.4485 40 C -5.4996 0.5295 0.0497 C.3 1 UNL1 0.2921 41 C 6.9070 -2.7384 -2.0973 C.3 1 UNL1 -0.4551 42 C 7.6266 -0.6935 -3.3428 C.3 1 UNL1 -0.4549 43 C -5.4494 0.5146 -1.4959 C.3 1 UNL1 0.0034 44 C -3.7177 3.3993 -0.1415 C.2 1 UNL1 0.6453 45 C -5.9855 -0.8037 -2.0784 C.3 1 UNL1 0.0783 46 C -7.0597 -1.2758 0.1279 C.3 1 UNL1 0.0322 47 C -7.3016 -1.2114 -1.3897 C.3 1 UNL1 0.0607 48 C -3.1503 4.1088 1.0362 C.3 1 UNL1 -0.5470 49 C -8.3419 -1.5753 0.9112 C.3 1 UNL1 -0.0149 50 H 6.7022 1.9718 -1.9885 H 1 UNL1 0.3396 51 H -5.8959 2.4095 -1.8188 H 1 UNL1 0.3512 52 H -6.6082 0.1936 -3.6640 H 1 UNL1 0.3435 53 H -7.5583 -2.6152 -2.7482 H 1 UNL1 0.3362 54 H -7.4408 -1.0999 2.5959 H 1 UNL1 0.3221 55 H -0.6902 -1.2302 -0.2712 H 1 UNL1 0.1487 56 H 5.2446 0.5710 -1.3364 H 1 UNL1 0.1675 57 H 3.2026 1.6467 -1.4495 H 1 UNL1 0.1391 58 H 3.5332 2.8136 -0.1682 H 1 UNL1 0.1541 59 H 1.4950 2.5155 0.8700 H 1 UNL1 0.1479 60 H 1.0477 2.1074 -0.7990 H 1 UNL1 0.1462 61 H -0.4503 -2.9888 1.5940 H 1 UNL1 0.1439 62 H -0.0682 -1.6883 2.7175 H 1 UNL1 0.1455 63 H 3.9363 -2.7195 0.5794 H 1 UNL1 0.1785 64 H 4.0186 -1.6496 1.9802 H 1 UNL1 0.1824 65 H -1.0205 1.2260 -0.8864 H 1 UNL1 0.1658 66 H -0.8263 2.4645 0.3568 H 1 UNL1 0.1488 67 H 2.0606 -2.3478 1.9721 H 1 UNL1 0.1497 68 H 1.5121 -2.7269 0.3289 H 1 UNL1 0.1494 69 H -3.0801 -0.3247 -0.8582 H 1 UNL1 0.1363 70 H -2.8864 1.6095 1.5773 H 1 UNL1 0.1389 71 H 4.6088 0.4028 2.4671 H 1 UNL1 0.1497 72 H 2.9748 1.0380 2.3028 H 1 UNL1 0.1560 73 H 4.3570 2.1050 2.0675 H 1 UNL1 0.1754 74 H 2.7542 -0.2931 -1.9293 H 1 UNL1 0.1558 75 H 2.6999 -1.9845 -1.4574 H 1 UNL1 0.1526 76 H 4.2565 -1.2352 -1.7776 H 1 UNL1 0.1500 77 H 0.4169 0.2942 3.0844 H 1 UNL1 0.1564 78 H -1.2512 0.8606 2.9650 H 1 UNL1 0.1511 79 H 0.0899 1.9442 2.5655 H 1 UNL1 0.1441 80 H 7.8706 0.4554 -1.1221 H 1 UNL1 0.1353 81 H -2.4773 -2.6955 -0.5557 H 1 UNL1 0.1431 82 H -3.9048 -2.6611 0.4917 H 1 UNL1 0.1670 83 H -2.4074 -3.3868 1.0689 H 1 UNL1 0.1466 84 H -2.6260 -0.1676 2.9802 H 1 UNL1 0.1393 85 H -2.2866 -1.8973 3.1170 H 1 UNL1 0.1437 86 H -3.8880 -1.3402 2.6209 H 1 UNL1 0.1724 87 H 6.4548 0.7055 2.2636 H 1 UNL1 0.1662 88 H 7.8866 1.0056 1.2905 H 1 UNL1 0.1641 89 H 7.6667 -0.5679 2.0644 H 1 UNL1 0.1701 90 H 5.8051 -0.8963 -2.2001 H 1 UNL1 0.1217 91 H 8.3796 -2.2825 0.1799 H 1 UNL1 0.1772 92 H 9.2686 -0.7748 0.4111 H 1 UNL1 0.1445 93 H 9.3548 -1.6153 -1.1347 H 1 UNL1 0.1435 94 H -5.4680 1.5529 0.4827 H 1 UNL1 0.1408 95 H 7.9261 -3.1288 -2.1973 H 1 UNL1 0.1512 96 H 6.3201 -3.1482 -2.9259 H 1 UNL1 0.1382 97 H 6.5010 -3.1555 -1.1677 H 1 UNL1 0.1619 98 H 8.6992 -0.9141 -3.2803 H 1 UNL1 0.1524 99 H 7.5190 0.3865 -3.4747 H 1 UNL1 0.1310 100 H 7.2535 -1.1738 -4.2551 H 1 UNL1 0.1476 101 H -4.4269 0.7286 -1.8833 H 1 UNL1 0.1544 102 H -5.2268 -1.6180 -2.0078 H 1 UNL1 0.1561 103 H -6.2538 -1.9955 0.3908 H 1 UNL1 0.1574 104 H -8.1334 -0.5240 -1.6566 H 1 UNL1 0.1515 105 H -2.0552 4.0328 1.0920 H 1 UNL1 0.1833 106 H -3.5647 3.7272 1.9829 H 1 UNL1 0.1875 107 H -3.3994 5.1848 0.9956 H 1 UNL1 0.1948 108 H -9.0684 -0.7447 0.8538 H 1 UNL1 0.1324 109 H -8.8098 -2.5201 0.5701 H 1 UNL1 0.1638 @BOND 1 100 42 1 2 52 9 1 3 99 42 1 4 9 45 1 5 42 98 1 6 42 38 1 7 96 41 1 8 53 10 1 9 90 38 1 10 95 41 1 11 38 41 1 12 38 33 1 13 41 97 1 14 45 102 1 15 45 43 1 16 45 47 1 17 50 4 1 18 7 51 1 19 7 43 1 20 74 31 1 21 101 43 1 22 76 31 1 23 10 47 1 24 104 47 1 25 43 40 1 26 75 31 1 27 57 20 1 28 47 46 1 29 56 18 1 30 31 13 1 31 4 37 1 32 93 39 1 33 80 33 1 34 8 44 2 35 65 25 1 36 69 27 1 37 33 39 1 38 33 21 1 39 60 22 1 40 81 34 1 41 2 44 1 42 2 28 1 43 20 58 1 44 20 22 1 45 20 12 1 46 39 91 1 47 39 92 1 48 55 15 1 49 18 37 1 50 18 21 1 51 18 12 1 52 44 48 1 53 37 5 2 54 40 94 1 55 40 6 1 56 40 1 1 57 22 17 1 58 22 59 1 59 46 103 1 60 46 6 1 61 46 49 1 62 13 12 1 63 13 16 1 64 13 24 1 65 25 66 1 66 25 28 1 67 25 14 1 68 27 28 1 69 27 1 1 70 27 19 1 71 21 29 1 72 21 36 1 73 68 26 1 74 12 30 1 75 34 82 1 76 34 19 1 77 34 83 1 78 28 70 1 79 17 16 2 80 17 14 1 81 109 49 1 82 63 24 1 83 16 26 1 84 29 24 1 85 29 3 2 86 15 14 1 87 15 19 1 88 15 23 1 89 108 49 1 90 24 64 1 91 49 11 1 92 107 48 1 93 14 32 1 94 48 105 1 95 48 106 1 96 19 35 1 97 26 23 1 98 26 67 1 99 88 36 1 100 36 89 1 101 36 87 1 102 61 23 1 103 23 62 1 104 30 73 1 105 30 72 1 106 30 71 1 107 11 54 1 108 32 79 1 109 32 78 1 110 32 77 1 111 35 86 1 112 35 84 1 113 35 85 1