@MOLECULE 4-[8-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4h-chromen-2-yl]phenyl beta-d-glucopyranoside 73 77 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.1744 1.4468 0.0965 C.3 1 UNL1 0.2349 2 C -4.3458 2.7809 0.8495 C.3 1 UNL1 0.0310 3 C -4.1510 3.9562 -0.1226 C.3 1 UNL1 0.0683 4 C -2.8081 2.3911 -1.5895 C.3 1 UNL1 0.0428 5 C -2.8532 3.7903 -0.9402 C.3 1 UNL1 0.0740 6 C 4.9668 0.6954 0.1576 C.3 1 UNL1 0.2662 7 C 6.0566 1.5562 0.8343 C.3 1 UNL1 0.0316 8 C 7.4070 1.3006 0.1397 C.3 1 UNL1 0.0701 9 C 7.7094 -0.2100 0.0622 C.3 1 UNL1 0.0714 10 C 6.5089 -0.9688 -0.5377 C.3 1 UNL1 0.0476 11 C -5.8935 -2.6058 0.2428 C.ar 1 UNL1 -0.4691 12 C 0.4757 -0.3042 1.4639 C.ar 1 UNL1 -0.0246 13 C 1.3642 -1.4291 -0.4967 C.ar 1 UNL1 -0.0317 14 C 1.6813 0.3584 1.6397 C.ar 1 UNL1 -0.2663 15 C 2.5765 -0.7666 -0.3414 C.ar 1 UNL1 -0.2965 16 C -1.4370 2.0882 -2.2158 C.3 1 UNL1 -0.0113 17 C 6.6450 -2.4887 -0.3617 C.3 1 UNL1 -0.0103 18 H -4.2337 -5.2485 -0.5355 H 1 UNL1 0.3930 19 H -7.4952 -0.7788 0.7820 H 1 UNL1 0.3421 20 H -6.0016 2.0318 1.6359 H 1 UNL1 0.3438 21 H -4.7029 5.2868 1.2298 H 1 UNL1 0.3400 22 H -3.0176 5.6069 -1.6837 H 1 UNL1 0.3381 23 H 4.9615 3.1909 1.0495 H 1 UNL1 0.3362 24 H 8.3016 2.7897 1.0801 H 1 UNL1 0.3401 25 H 9.5385 0.1226 -0.5912 H 1 UNL1 0.3394 26 H -1.6830 0.1544 -1.9683 H 1 UNL1 0.3265 27 H 4.7145 -2.8449 -0.5636 H 1 UNL1 0.3220 28 C -4.2996 -0.7922 0.6751 C.ar 1 UNL1 -0.1013 29 C -4.8127 -3.4571 -0.0254 C.ar 1 UNL1 0.4712 30 C -5.6177 -1.2853 0.5838 C.ar 1 UNL1 0.3707 31 C 0.3183 -1.2116 0.4070 C.ar 1 UNL1 -0.1582 32 C 2.7234 0.1151 0.7313 C.ar 1 UNL1 0.3053 33 O -2.5110 -5.0540 -0.5319 O.2 1 UNL1 -0.5332 34 O -5.0997 -4.7128 -0.3551 O.3 1 UNL1 -0.4547 35 O -6.5870 -0.3770 0.8215 O.3 1 UNL1 -0.4554 36 O -5.6765 2.9019 1.3070 O.3 1 UNL1 -0.5640 37 O -3.9586 5.1552 0.6005 O.3 1 UNL1 -0.5652 38 O -2.8570 4.6962 -2.0214 O.3 1 UNL1 -0.5506 39 O 5.7861 2.9180 0.5885 O.3 1 UNL1 -0.5506 40 O 8.4547 1.8297 0.9232 O.3 1 UNL1 -0.5574 41 O 8.7648 -0.4314 -0.8472 O.3 1 UNL1 -0.5455 42 O -1.4136 0.7617 -2.6953 O.3 1 UNL1 -0.5372 43 O 5.5564 -3.1316 -0.9839 O.3 1 UNL1 -0.5328 44 O -4.0664 0.4785 1.1284 O.3 1 UNL1 -0.2739 45 O 3.8469 0.8314 1.0126 O.3 1 UNL1 -0.3730 46 C -2.3497 -3.8817 -0.2192 C.ar 1 UNL1 0.5550 47 C -0.9227 -1.9617 0.2455 C.ar 1 UNL1 0.2939 48 C -3.2426 -1.6626 0.3949 C.ar 1 UNL1 0.3161 49 C -3.4765 -2.9991 0.0495 C.ar 1 UNL1 -0.4731 50 O -1.9919 -1.1281 0.4745 O.2 1 UNL1 -0.2069 51 O -2.9214 1.4183 -0.5619 O.3 1 UNL1 -0.4477 52 O 5.3416 -0.6648 0.2142 O.3 1 UNL1 -0.4610 53 C -1.0415 -3.2633 -0.0818 C.ar 1 UNL1 -0.4253 54 H -4.9936 1.2137 -0.6129 H 1 UNL1 0.1377 55 H -6.9062 -2.9882 0.1768 H 1 UNL1 0.1960 56 H -0.1761 -3.9063 -0.2415 H 1 UNL1 0.2089 57 H -3.6679 2.8499 1.7300 H 1 UNL1 0.1645 58 H -5.0422 4.0906 -0.7779 H 1 UNL1 0.1522 59 H -3.6256 2.2557 -2.3317 H 1 UNL1 0.1504 60 H -1.9591 3.9919 -0.3086 H 1 UNL1 0.1498 61 H 4.7079 1.0009 -0.8758 H 1 UNL1 0.1391 62 H -0.3544 -0.1241 2.1525 H 1 UNL1 0.1714 63 H 1.2297 -2.1238 -1.3304 H 1 UNL1 0.1684 64 H 6.1051 1.3704 1.9306 H 1 UNL1 0.1635 65 H 7.4425 1.7843 -0.8643 H 1 UNL1 0.1549 66 H 8.0078 -0.6038 1.0596 H 1 UNL1 0.1525 67 H 6.3498 -0.7049 -1.6065 H 1 UNL1 0.1548 68 H 1.8334 1.0505 2.4650 H 1 UNL1 0.1781 69 H 3.3866 -0.9475 -1.0439 H 1 UNL1 0.1803 70 H -1.2577 2.7086 -3.1151 H 1 UNL1 0.1595 71 H -0.6145 2.2212 -1.4913 H 1 UNL1 0.1267 72 H 7.5337 -2.8715 -0.9031 H 1 UNL1 0.1652 73 H 6.6875 -2.7806 0.7025 H 1 UNL1 0.1314 @BOND 1 70 16 1 2 42 16 1 3 42 26 1 4 59 4 1 5 16 4 1 6 16 71 1 7 38 22 1 8 38 5 1 9 67 10 1 10 4 5 1 11 4 51 1 12 63 13 1 13 69 15 1 14 43 27 1 15 43 17 1 16 5 60 1 17 5 3 1 18 72 17 1 19 61 6 1 20 65 8 1 21 41 25 1 22 41 9 1 23 58 3 1 24 54 1 1 25 51 1 1 26 10 17 1 27 10 9 1 28 10 52 1 29 18 34 1 30 33 46 2 31 13 15 ar 32 13 31 ar 33 17 73 1 34 34 29 1 35 15 32 ar 36 56 53 1 37 46 53 ar 38 46 49 ar 39 3 37 1 40 3 2 1 41 53 47 ar 42 29 49 ar 43 29 11 ar 44 49 48 ar 45 9 8 1 46 9 66 1 47 1 2 1 48 1 44 1 49 8 7 1 50 8 40 1 51 6 52 1 52 6 7 1 53 6 45 1 54 55 11 1 55 11 30 ar 56 47 31 1 57 47 50 ar 58 48 50 ar 59 48 28 ar 60 31 12 ar 61 30 28 ar 62 30 35 1 63 39 7 1 64 39 23 1 65 37 21 1 66 28 44 1 67 32 45 1 68 32 14 ar 69 19 35 1 70 7 64 1 71 2 36 1 72 2 57 1 73 40 24 1 74 36 20 1 75 12 14 ar 76 12 62 1 77 14 68 1