@MOLECULE 4-({6-o-[4-(beta-d-glucopyranosyloxy)-3-methylbenzoyl]-beta-d-glucopyranosyl}oxy)-3-methoxybenzoic acid 78 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.1795 0.3277 1.2299 C.3 1 UNL1 0.2575 2 C -5.7143 0.4748 1.3268 C.3 1 UNL1 0.0274 3 C -4.3086 -1.3855 -0.4066 C.3 1 UNL1 0.0556 4 C -6.4048 -0.8236 0.8800 C.3 1 UNL1 0.0729 5 C -5.8479 -1.2923 -0.4791 C.3 1 UNL1 0.0706 6 C 4.1599 -0.9723 0.4506 C.3 1 UNL1 0.2628 7 C 5.3997 -1.3131 1.3069 C.3 1 UNL1 0.0256 8 C 6.1574 -0.0188 1.6487 C.3 1 UNL1 0.0711 9 C 6.4310 0.8026 0.3733 C.3 1 UNL1 0.0718 10 C 5.1294 0.9860 -0.4349 C.3 1 UNL1 0.0406 11 C 0.4524 -3.7235 -0.4865 C.ar 1 UNL1 -0.0700 12 C 1.6642 -1.2257 -0.8755 C.ar 1 UNL1 -0.2892 13 C -1.3910 1.0780 0.9714 C.ar 1 UNL1 -0.2223 14 C -1.1230 3.5472 -0.3472 C.ar 1 UNL1 -0.2061 15 C 0.3164 -1.3974 -1.1791 C.ar 1 UNL1 -0.0278 16 C -0.1550 1.4628 0.4464 C.ar 1 UNL1 -0.0917 17 C -3.7102 -1.6630 -1.7893 C.3 1 UNL1 -0.0292 18 C 5.4241 1.5904 -1.8128 C.3 1 UNL1 -0.0142 19 C 2.6130 -4.7135 0.3233 C.3 1 UNL1 -0.4309 20 C -3.4079 5.1877 -0.4723 C.3 1 UNL1 -0.2137 21 H -5.7115 1.4727 3.0320 H 1 UNL1 0.3369 22 H -8.1886 -0.1739 1.4262 H 1 UNL1 0.3389 23 H -7.2617 -2.6525 -0.6605 H 1 UNL1 0.3379 24 H 4.4726 -2.6532 2.4281 H 1 UNL1 0.3344 25 H 7.3630 -0.9356 2.9166 H 1 UNL1 0.3400 26 H 7.5703 2.0808 1.3544 H 1 UNL1 0.3406 27 H 3.8392 0.8816 -2.7625 H 1 UNL1 0.3357 28 C -2.4823 1.9227 0.8295 C.ar 1 UNL1 0.2106 29 C 2.3751 -2.3024 -0.3540 C.ar 1 UNL1 0.2491 30 C -2.3505 3.1783 0.1820 C.ar 1 UNL1 0.1408 31 C 1.8005 -3.5763 -0.1841 C.ar 1 UNL1 -0.0740 32 C -0.2905 -2.6334 -0.9560 C.ar 1 UNL1 -0.1934 33 C -0.0338 2.6735 -0.2246 C.ar 1 UNL1 -0.1251 34 O -2.3840 -3.8029 -0.8783 O.2 1 UNL1 -0.5071 35 O 1.4895 4.1228 -1.3948 O.2 1 UNL1 -0.5111 36 O -6.0737 0.6274 2.6829 O.3 1 UNL1 -0.5537 37 O -7.7724 -0.5734 0.6299 O.3 1 UNL1 -0.5620 38 O -6.2812 -2.6059 -0.7468 O.3 1 UNL1 -0.5418 39 O 4.9719 -1.8161 2.5537 O.3 1 UNL1 -0.5521 40 O 7.4413 -0.3324 2.1436 O.3 1 UNL1 -0.5600 41 O 6.8160 2.1127 0.7218 O.3 1 UNL1 -0.5483 42 O 4.2104 1.7654 -2.5195 O.3 1 UNL1 -0.5428 43 O 2.1237 2.0534 -0.8627 O.3 1 UNL1 -0.6233 44 C -1.7340 -2.8263 -1.1578 C.2 1 UNL1 0.6043 45 C 1.2291 3.0666 -0.8771 C.2 1 UNL1 0.6660 46 O -3.7169 1.6644 1.3535 O.3 1 UNL1 -0.3636 47 O 3.6880 -2.2342 0.0276 O.3 1 UNL1 -0.3625 48 O -2.2939 -1.7109 -1.6981 O.3 1 UNL1 -0.4023 49 O -3.4960 3.9088 0.1447 O.3 1 UNL1 -0.2753 50 H 2.9349 2.1807 -1.4456 H 1 UNL1 0.3919 51 O -3.7965 -0.1087 -0.0566 O.3 1 UNL1 -0.4285 52 O 4.5766 -0.2910 -0.7225 O.3 1 UNL1 -0.4496 53 H -3.7213 -0.3027 2.0169 H 1 UNL1 0.1363 54 H -6.0731 1.3543 0.7445 H 1 UNL1 0.1640 55 H -3.9784 -2.1487 0.3342 H 1 UNL1 0.1597 56 H -6.3315 -1.6171 1.6591 H 1 UNL1 0.1548 57 H -6.1943 -0.6263 -1.3010 H 1 UNL1 0.1512 58 H 3.3783 -0.3931 0.9860 H 1 UNL1 0.1460 59 H 6.0541 -2.0605 0.8063 H 1 UNL1 0.1619 60 H 5.6186 0.5765 2.4222 H 1 UNL1 0.1563 61 H 7.2447 0.3367 -0.2269 H 1 UNL1 0.1513 62 H 4.3870 1.6020 0.1266 H 1 UNL1 0.1642 63 H -4.1154 -2.6050 -2.2097 H 1 UNL1 0.1683 64 H -3.8588 -0.8182 -2.4905 H 1 UNL1 0.1608 65 H -0.0421 -4.6898 -0.3462 H 1 UNL1 0.1775 66 H 2.1482 -0.2631 -1.0535 H 1 UNL1 0.1976 67 H -1.4971 0.1160 1.4678 H 1 UNL1 0.1732 68 H -0.9871 4.4963 -0.8684 H 1 UNL1 0.1865 69 H -0.2650 -0.5583 -1.5779 H 1 UNL1 0.1849 70 H 0.7086 0.8033 0.5575 H 1 UNL1 0.1762 71 H 5.8326 2.6182 -1.7185 H 1 UNL1 0.1708 72 H 6.1070 0.9635 -2.4126 H 1 UNL1 0.1362 73 H 2.7365 -4.6608 1.4149 H 1 UNL1 0.1542 74 H 2.1587 -5.6889 0.0952 H 1 UNL1 0.1611 75 H 3.6225 -4.7217 -0.1177 H 1 UNL1 0.1643 76 H -2.7019 5.8348 0.0580 H 1 UNL1 0.1387 77 H -3.1511 5.0962 -1.5325 H 1 UNL1 0.1386 78 H -4.4334 5.5646 -0.3573 H 1 UNL1 0.1536 @BOND 1 27 42 1 2 42 18 1 3 64 17 1 4 72 18 1 5 63 17 1 6 18 71 1 7 18 10 1 8 17 48 1 9 17 3 1 10 48 44 1 11 69 15 1 12 77 20 1 13 50 43 1 14 35 45 2 15 57 5 1 16 15 32 ar 17 15 12 ar 18 44 32 1 19 44 34 2 20 66 12 1 21 32 11 ar 22 45 43 1 23 45 33 1 24 12 29 ar 25 68 14 1 26 38 23 1 27 38 5 1 28 52 10 1 29 52 6 1 30 11 65 1 31 11 31 ar 32 5 3 1 33 5 4 1 34 20 78 1 35 20 76 1 36 20 49 1 37 10 62 1 38 10 9 1 39 3 51 1 40 3 55 1 41 29 31 ar 42 29 47 1 43 14 33 ar 44 14 30 ar 45 61 9 1 46 33 16 ar 47 31 19 1 48 75 19 1 49 51 1 1 50 47 6 1 51 74 19 1 52 49 30 1 53 30 28 ar 54 19 73 1 55 9 41 1 56 9 8 1 57 16 70 1 58 16 13 ar 59 6 58 1 60 6 7 1 61 37 4 1 62 37 22 1 63 41 26 1 64 54 2 1 65 59 7 1 66 28 13 ar 67 28 46 1 68 4 2 1 69 4 56 1 70 13 67 1 71 1 2 1 72 1 46 1 73 1 53 1 74 7 8 1 75 7 39 1 76 2 36 1 77 8 40 1 78 8 60 1 79 40 25 1 80 24 39 1 81 36 21 1