@MOLECULE 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 2-o-acetyl-6-o-(6-deoxy-alpha-d-glucopyranosyl)-alpha-d-idopyranoside 78 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.1513 0.6754 -0.6379 C.3 1 UNL1 0.0324 2 C 3.6578 0.6080 -0.3398 C.3 1 UNL1 0.0510 3 C 3.9416 -0.3117 0.8684 C.3 1 UNL1 0.0679 4 C 3.2091 -1.6604 0.7527 C.3 1 UNL1 -0.0003 5 C 1.7544 -1.5099 0.2513 C.3 1 UNL1 0.2875 6 C -0.1115 1.8329 -3.1682 C.3 1 UNL1 0.2754 7 C -1.5382 2.3201 -2.8290 C.3 1 UNL1 0.0359 8 C -2.2251 1.2711 -1.9415 C.3 1 UNL1 0.0440 9 C -2.1977 -0.1025 -2.6373 C.3 1 UNL1 0.0738 10 C -0.7446 -0.4739 -3.0079 C.3 1 UNL1 0.1192 11 C -4.3676 -0.3687 1.6791 C.ar 1 UNL1 -0.4207 12 C -0.4361 2.6227 1.0636 C.ar 1 UNL1 -0.1747 13 C 0.7732 1.6168 2.9203 C.ar 1 UNL1 -0.1296 14 C -4.8249 -2.7139 1.0851 C.ar 1 UNL1 -0.4977 15 C 1.5024 2.7930 3.1040 C.ar 1 UNL1 -0.2267 16 C 1.8973 1.3499 -1.9899 C.3 1 UNL1 -0.0306 17 C -0.6851 -1.6781 -3.9342 C.3 1 UNL1 -0.4596 18 C 5.2202 -4.0233 -1.1892 C.3 1 UNL1 -0.5096 19 H 4.0626 -0.7930 -1.6608 H 1 UNL1 0.3358 20 H 2.5695 0.3290 2.1330 H 1 UNL1 0.3306 21 H -0.8668 3.6310 -1.4833 H 1 UNL1 0.3440 22 H -3.7025 2.5410 -1.6175 H 1 UNL1 0.3386 23 H -3.4176 -0.8156 -1.2616 H 1 UNL1 0.3354 24 H -2.0479 -4.1857 0.4407 H 1 UNL1 0.3876 25 H -7.1464 -1.9232 1.4985 H 1 UNL1 0.3367 26 H 0.6007 5.6007 0.5847 H 1 UNL1 0.3486 27 H 2.4789 5.1230 3.1415 H 1 UNL1 0.3425 28 C -0.1655 1.5300 1.8936 C.ar 1 UNL1 -0.0404 29 C -3.4516 -2.9252 0.9205 C.ar 1 UNL1 0.4825 30 C -5.2487 -1.4392 1.4671 C.ar 1 UNL1 0.4327 31 C 0.2991 3.7890 1.2349 C.ar 1 UNL1 0.1975 32 C 1.2720 3.8663 2.2529 C.ar 1 UNL1 0.1622 33 O 5.0907 -3.5263 1.1872 O.2 1 UNL1 -0.4768 34 O -0.6014 -3.1737 0.6757 O.2 1 UNL1 -0.5300 35 O 4.3509 0.1299 -1.4646 O.3 1 UNL1 -0.5417 36 O 3.5523 0.3429 2.0472 O.3 1 UNL1 -0.5373 37 O -1.5430 3.5701 -2.1989 O.3 1 UNL1 -0.5480 38 O -3.5957 1.5778 -1.7846 O.3 1 UNL1 -0.5669 39 O -2.5965 -1.1019 -1.7218 O.3 1 UNL1 -0.5578 40 O -3.0669 -4.1454 0.5521 O.3 1 UNL1 -0.4528 41 O -6.5502 -1.1444 1.6488 O.3 1 UNL1 -0.4494 42 O 0.0351 4.8074 0.3817 O.3 1 UNL1 -0.4525 43 O 1.9539 5.0425 2.3070 O.3 1 UNL1 -0.4835 44 C 4.7572 -3.3446 0.0501 C.2 1 UNL1 0.6323 45 O 0.5508 1.8028 -1.9258 O.3 1 UNL1 -0.4721 46 O 3.8202 -2.4081 -0.2918 O.3 1 UNL1 -0.4601 47 O 1.0801 -1.0145 1.4123 O.3 1 UNL1 -0.3910 48 C -0.2755 -0.9171 1.3178 C.ar 1 UNL1 -0.0137 49 C -0.8499 0.2679 1.6300 C.ar 1 UNL1 0.1771 50 C -1.0876 -2.1028 1.0077 C.ar 1 UNL1 0.5265 51 C -2.5122 -1.8884 1.1494 C.ar 1 UNL1 -0.4713 52 C -3.0139 -0.6290 1.5115 C.ar 1 UNL1 0.3619 53 O 1.6279 -0.6360 -0.8133 O.3 1 UNL1 -0.4117 54 O -0.1596 0.5790 -3.7767 O.3 1 UNL1 -0.4522 55 O -2.2045 0.4483 1.7350 O.2 1 UNL1 -0.2149 56 H 1.5878 1.1789 0.1792 H 1 UNL1 0.1584 57 H 4.0896 1.6213 -0.1727 H 1 UNL1 0.1629 58 H 5.0380 -0.4614 0.9984 H 1 UNL1 0.1703 59 H 3.2436 -2.2121 1.7239 H 1 UNL1 0.1859 60 H 1.3019 -2.4551 -0.1320 H 1 UNL1 0.1900 61 H 0.4335 2.4615 -3.9015 H 1 UNL1 0.1412 62 H -2.1216 2.5099 -3.7618 H 1 UNL1 0.1673 63 H -1.7712 1.2183 -0.9259 H 1 UNL1 0.1469 64 H 2.5370 2.2387 -2.1340 H 1 UNL1 0.1379 65 H 2.0480 0.6382 -2.8254 H 1 UNL1 0.1617 66 H -2.8866 -0.1303 -3.5076 H 1 UNL1 0.1437 67 H -0.1375 -0.6263 -2.0848 H 1 UNL1 0.1653 68 H 0.3518 -1.9832 -4.1211 H 1 UNL1 0.1536 69 H -1.2161 -2.5290 -3.4839 H 1 UNL1 0.1703 70 H -1.1425 -1.4644 -4.9077 H 1 UNL1 0.1554 71 H 5.6183 -3.3060 -1.9250 H 1 UNL1 0.1883 72 H 6.0150 -4.7528 -0.9637 H 1 UNL1 0.1881 73 H 4.3947 -4.5633 -1.6830 H 1 UNL1 0.1923 74 H -4.7375 0.6132 1.9600 H 1 UNL1 0.2070 75 H -1.2027 2.5667 0.2881 H 1 UNL1 0.1892 76 H 0.9407 0.7631 3.5810 H 1 UNL1 0.1742 77 H -5.5185 -3.5275 0.9129 H 1 UNL1 0.1931 78 H 2.2484 2.8562 3.8930 H 1 UNL1 0.1710 @BOND 1 70 17 1 2 68 17 1 3 17 69 1 4 17 10 1 5 61 6 1 6 54 6 1 7 54 10 1 8 62 7 1 9 66 9 1 10 6 7 1 11 6 45 1 12 10 9 1 13 10 67 1 14 7 37 1 15 7 8 1 16 65 16 1 17 9 8 1 18 9 39 1 19 37 21 1 20 64 16 1 21 16 45 1 22 16 1 1 23 8 38 1 24 8 63 1 25 71 18 1 26 38 22 1 27 39 23 1 28 73 18 1 29 19 35 1 30 35 2 1 31 18 72 1 32 18 44 1 33 53 1 1 34 53 5 1 35 1 2 1 36 1 56 1 37 2 57 1 38 2 3 1 39 46 44 1 40 46 4 1 41 60 5 1 42 44 33 2 43 5 4 1 44 5 47 1 45 75 12 1 46 42 26 1 47 42 31 1 48 24 40 1 49 40 29 1 50 34 50 2 51 4 3 1 52 4 59 1 53 3 58 1 54 3 36 1 55 77 14 1 56 29 14 ar 57 29 51 ar 58 50 51 ar 59 50 48 ar 60 12 31 ar 61 12 28 ar 62 14 30 ar 63 51 52 ar 64 31 32 ar 65 48 47 1 66 48 49 ar 67 30 41 1 68 30 11 ar 69 25 41 1 70 52 11 ar 71 52 55 ar 72 49 55 ar 73 49 28 1 74 11 74 1 75 28 13 ar 76 36 20 1 77 32 43 1 78 32 15 ar 79 43 27 1 80 13 15 ar 81 13 76 1 82 15 78 1