@MOLECULE [(1r,2s,3r,5r,6r,8s)-6-hydroxy-3-{[6-o-(4-hydroxybenzoyl)-beta-d-glucopyranosyl]oxy}-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl 4-hydroxybenzoate 76 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.2947 -0.3313 0.9927 C.3 1 UNL1 -0.1729 2 C -0.1081 -0.7917 1.5994 C.3 1 UNL1 0.2044 3 C 0.9955 1.6146 2.3362 C.3 1 UNL1 0.4944 4 C 0.1779 -0.5678 3.1318 C.3 1 UNL1 0.2650 5 C 2.2550 -0.2737 2.2078 C.3 1 UNL1 0.3335 6 C 0.6231 1.0955 0.9124 C.3 1 UNL1 -0.1847 7 C -1.1747 -2.3780 0.1948 C.3 1 UNL1 0.2559 8 C -1.4318 -3.8986 0.2602 C.3 1 UNL1 0.0308 9 C -2.3008 -4.3128 -0.9393 C.3 1 UNL1 0.0715 10 C -3.5495 -3.4146 -1.0621 C.3 1 UNL1 0.0670 11 C -3.1703 -1.9182 -0.9763 C.3 1 UNL1 0.0719 12 C 5.9451 -0.1732 -2.6053 C.ar 1 UNL1 0.0027 13 C 5.5816 0.6752 -0.3521 C.ar 1 UNL1 0.0008 14 C -5.1667 3.6903 -1.1276 C.ar 1 UNL1 -0.0087 15 C -2.9568 2.7606 -0.7162 C.ar 1 UNL1 0.0046 16 C 6.8797 1.1601 -0.3136 C.ar 1 UNL1 -0.2784 17 C -4.6592 4.9753 -1.0160 C.ar 1 UNL1 -0.2792 18 C -2.4294 4.0394 -0.5868 C.ar 1 UNL1 -0.3374 19 C 7.2505 0.3032 -2.5862 C.ar 1 UNL1 -0.3430 20 C 1.8246 -0.9802 -0.2434 C.3 1 UNL1 -0.0179 21 C -4.4244 -1.0596 -0.8001 C.3 1 UNL1 -0.0335 22 C -0.6103 -1.4374 4.0706 C.3 1 UNL1 -0.4654 23 H 1.9262 3.3326 2.5150 H 1 UNL1 0.3506 24 H 0.4166 -4.3351 0.7997 H 1 UNL1 0.3380 25 H -2.0961 -6.2376 -0.5429 H 1 UNL1 0.3397 26 H -4.3103 -4.5081 -2.5172 H 1 UNL1 0.3394 27 H -1.9087 6.4660 -0.3821 H 1 UNL1 0.3336 28 H 9.4983 1.2955 -2.1334 H 1 UNL1 0.3323 29 C 5.1165 0.0073 -1.4935 C.ar 1 UNL1 -0.2316 30 C -4.3194 2.5838 -0.9707 C.ar 1 UNL1 -0.2319 31 C 7.6967 0.9624 -1.4358 C.ar 1 UNL1 0.3402 32 C -3.2939 5.1285 -0.7358 C.ar 1 UNL1 0.3391 33 O 3.1533 -0.8954 -2.5435 O.2 1 UNL1 -0.5155 34 O -6.0827 0.9651 -1.1425 O.2 1 UNL1 -0.5092 35 O 1.0057 2.9901 2.4297 O.3 1 UNL1 -0.5515 36 O -0.2115 -4.5848 0.0840 O.3 1 UNL1 -0.5538 37 O -2.8273 -5.6053 -0.7230 O.3 1 UNL1 -0.5630 38 O -4.1044 -3.5597 -2.3505 O.3 1 UNL1 -0.5493 39 O -2.8678 6.4075 -0.6206 O.3 1 UNL1 -0.4655 40 O 8.9503 1.4591 -1.3264 O.3 1 UNL1 -0.4642 41 C 3.7486 -0.5153 -1.5659 C.2 1 UNL1 0.6238 42 C -4.9140 1.2446 -1.0388 C.2 1 UNL1 0.6161 43 O -0.5448 -2.0847 1.4170 O.3 1 UNL1 -0.3873 44 O 3.1826 -0.5348 -0.3288 O.3 1 UNL1 -0.4315 45 O -3.9538 0.2827 -0.9441 O.3 1 UNL1 -0.4295 46 O -2.4223 -1.7033 0.2100 O.3 1 UNL1 -0.4285 47 C -0.7773 0.4326 0.9338 C.3 1 UNL1 -0.3262 48 O 2.3288 1.1081 2.5376 O.3 1 UNL1 -0.5000 49 O 1.5629 -0.9364 3.2495 O.3 1 UNL1 -0.4225 50 C 0.1219 0.9565 3.4282 C.3 1 UNL1 -0.3987 51 H 0.8773 1.7636 0.0979 H 1 UNL1 0.1695 52 H 3.2735 -0.6695 2.1573 H 1 UNL1 0.1719 53 H -0.5622 -2.0549 -0.6702 H 1 UNL1 0.1285 54 H 0.5530 1.1627 4.4257 H 1 UNL1 0.1836 55 H -0.9015 1.3559 3.4451 H 1 UNL1 0.1726 56 H -1.8876 -4.1973 1.2298 H 1 UNL1 0.1606 57 H -1.7078 -4.3299 -1.8833 H 1 UNL1 0.1565 58 H -1.1922 0.2349 -0.0638 H 1 UNL1 0.1751 59 H -1.5663 0.9295 1.5029 H 1 UNL1 0.1678 60 H -4.3132 -3.7015 -0.3043 H 1 UNL1 0.1515 61 H -2.5827 -1.5934 -1.8655 H 1 UNL1 0.1572 62 H 1.8603 -2.0851 -0.1659 H 1 UNL1 0.1476 63 H 1.2673 -0.6936 -1.1576 H 1 UNL1 0.1561 64 H -5.1833 -1.2860 -1.5759 H 1 UNL1 0.1690 65 H -4.8687 -1.1563 0.2070 H 1 UNL1 0.1501 66 H 5.5586 -0.6914 -3.4891 H 1 UNL1 0.1715 67 H 4.9181 0.8168 0.5079 H 1 UNL1 0.1766 68 H -6.2307 3.5300 -1.3327 H 1 UNL1 0.1744 69 H -2.3025 1.8900 -0.6139 H 1 UNL1 0.1712 70 H -0.3833 -2.5023 3.9032 H 1 UNL1 0.1739 71 H -0.3740 -1.2202 5.1207 H 1 UNL1 0.1643 72 H -1.6909 -1.3089 3.9226 H 1 UNL1 0.1667 73 H 7.2706 1.6836 0.5563 H 1 UNL1 0.1846 74 H -5.2903 5.8531 -1.1331 H 1 UNL1 0.1828 75 H -1.3759 4.1845 -0.3686 H 1 UNL1 0.1738 76 H 7.9025 0.1662 -3.4418 H 1 UNL1 0.1685 @BOND 1 66 12 1 2 76 19 1 3 12 19 ar 4 12 29 ar 5 19 31 ar 6 33 41 2 7 26 38 1 8 38 10 1 9 28 40 1 10 57 9 1 11 61 11 1 12 64 21 1 13 41 29 1 14 41 44 1 15 29 13 ar 16 31 40 1 17 31 16 ar 18 68 14 1 19 63 20 1 20 34 42 2 21 74 17 1 22 14 17 ar 23 14 30 ar 24 10 11 1 25 10 9 1 26 10 60 1 27 42 30 1 28 42 45 1 29 17 32 ar 30 11 21 1 31 11 46 1 32 30 15 ar 33 45 21 1 34 9 37 1 35 9 8 1 36 21 65 1 37 32 39 1 38 32 18 ar 39 37 25 1 40 15 69 1 41 15 18 ar 42 53 7 1 43 39 27 1 44 18 75 1 45 13 16 ar 46 13 67 1 47 44 20 1 48 16 73 1 49 20 62 1 50 20 1 1 51 58 47 1 52 36 8 1 53 36 24 1 54 51 6 1 55 7 46 1 56 7 8 1 57 7 43 1 58 8 56 1 59 6 47 1 60 6 1 1 61 6 3 1 62 47 59 1 63 47 2 1 64 1 2 1 65 1 5 1 66 43 2 1 67 2 4 1 68 52 5 1 69 5 48 1 70 5 49 1 71 3 35 1 72 3 48 1 73 3 50 1 74 35 23 1 75 4 49 1 76 4 50 1 77 4 22 1 78 50 55 1 79 50 54 1 80 70 22 1 81 72 22 1 82 22 71 1