@MOLECULE (2r,3r)-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3,4-dihydro-2h-chromen-7-yl 3,4,5-trihydroxybenzoate 72 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7091 -0.3778 -0.5725 O.3 1 UNL1111111111 -0.3103 2 O 5.3192 1.1485 -2.3729 O.3 1 UNL1111111111 -0.3262 3 O -0.4581 1.9838 -0.3578 O.3 1 UNL1111111111 -0.3160 4 O 1.1610 5.1794 0.2347 O.3 1 UNL1111111111 -0.5211 5 O 7.5592 1.4342 -0.6897 O.3 1 UNL1111111111 -0.5309 6 O -1.0629 5.3971 1.7930 O.2 1 UNL1111111111 -0.5215 7 O -3.5429 4.5356 2.3138 O.3 1 UNL1111111111 -0.4501 8 O 5.2704 -3.5890 2.8096 O.3 1 UNL1111111111 -0.2604 9 O -4.8399 0.4570 0.5214 O.3 1 UNL1111111111 -0.4243 10 O 6.5487 -5.4352 1.5511 O.3 1 UNL1111111111 -0.4337 11 O -3.5741 -1.3843 0.8435 O.2 1 UNL1111111111 -0.4395 12 O -9.0179 -1.0129 -1.7044 O.3 1 UNL1111111111 -0.4805 13 O -7.1411 -5.0114 -0.1742 O.3 1 UNL1111111111 -0.4095 14 O -9.1170 -3.7129 -1.3485 O.3 1 UNL1111111111 -0.3894 15 C 4.7325 -0.9834 -1.3766 C.3 1 UNL1111111111 0.0431 16 C 5.8494 0.0389 -1.6472 C.3 1 UNL1111111111 0.0024 17 C 0.3583 3.1428 -0.6112 C.3 1 UNL1111111111 0.0907 18 C 1.6817 2.5849 -1.0380 C.ar 1 UNL1111111111 -0.0525 19 C 0.4930 4.0141 0.6534 C.3 1 UNL1111111111 0.0043 20 C 3.3197 0.8440 -1.0416 C.ar 1 UNL1111111111 0.1010 21 C 4.1268 1.6099 -1.8946 C.ar 1 UNL1111111111 0.1184 22 C 2.0904 1.3247 -0.6017 C.ar 1 UNL1111111111 -0.1639 23 C 5.2215 -2.1694 -0.6017 C.ar 1 UNL1111111111 -0.0445 24 C 6.5049 0.5597 -0.3617 C.3 1 UNL1111111111 -0.0375 25 C 2.4872 3.3542 -1.8821 C.ar 1 UNL1111111111 -0.1291 26 C -0.8874 4.3413 1.2096 C.2 1 UNL1111111111 0.4791 27 C 3.7185 2.8722 -2.3178 C.ar 1 UNL1111111111 -0.1909 28 C -1.9078 3.3451 1.0178 C.ar 1 UNL1111111111 -0.5127 29 C -1.6381 2.1884 0.2578 C.ar 1 UNL1111111111 0.4045 30 C 4.9830 -2.2554 0.7760 C.ar 1 UNL1111111111 -0.2317 31 C 5.9064 -3.1757 -1.2709 C.ar 1 UNL1111111111 -0.1542 32 C -3.1930 3.4651 1.5978 C.ar 1 UNL1111111111 0.4647 33 C -2.5661 1.1605 0.1108 C.ar 1 UNL1111111111 -0.4303 34 C 5.4319 -3.3619 1.4813 C.ar 1 UNL1111111111 0.1574 35 C -3.8127 1.3333 0.7171 C.ar 1 UNL1111111111 0.4266 36 C -4.1595 2.4651 1.4546 C.ar 1 UNL1111111111 -0.4299 37 C 6.3734 -4.2910 -0.5681 C.ar 1 UNL1111111111 -0.2475 38 C 6.1363 -4.3855 0.7952 C.ar 1 UNL1111111111 0.1948 39 C -4.6118 -0.9062 0.4868 C.2 1 UNL1111111111 0.6164 40 C 4.5620 -2.5921 3.5376 C.3 1 UNL1111111111 -0.2186 41 C -5.8208 -1.5889 -0.0005 C.ar 1 UNL1111111111 -0.0834 42 C -5.8822 -2.9749 0.1648 C.ar 1 UNL1111111111 -0.2407 43 C -6.8532 -0.8843 -0.6165 C.ar 1 UNL1111111111 -0.2134 44 C -7.9608 -1.5948 -1.0731 C.ar 1 UNL1111111111 0.1562 45 C -6.9993 -3.6700 -0.2942 C.ar 1 UNL1111111111 0.2085 46 C -8.0607 -2.9874 -0.9227 C.ar 1 UNL1111111111 0.1481 47 H 4.2429 -1.2897 -2.3338 H 1 UNL1111111111 0.1586 48 H 6.6127 -0.3506 -2.3607 H 1 UNL1111111111 0.1729 49 H -0.1405 3.7125 -1.4331 H 1 UNL1111111111 0.1622 50 H 1.1211 3.5217 1.4347 H 1 UNL1111111111 0.1715 51 H 1.4691 0.7138 0.0543 H 1 UNL1111111111 0.1883 52 H 5.7820 1.0833 0.2901 H 1 UNL1111111111 0.1362 53 H 7.0013 -0.2500 0.2073 H 1 UNL1111111111 0.1617 54 H 2.1577 4.3488 -2.1882 H 1 UNL1111111111 0.1709 55 H 4.3547 3.4611 -2.9746 H 1 UNL1111111111 0.1730 56 H 4.4371 -1.4569 1.2781 H 1 UNL1111111111 0.1832 57 H 6.0855 -3.1087 -2.3422 H 1 UNL1111111111 0.1574 58 H -2.3193 0.2657 -0.4549 H 1 UNL1111111111 0.2089 59 H 0.8488 5.9553 0.7649 H 1 UNL1111111111 0.3428 60 H -5.1414 2.5706 1.9060 H 1 UNL1111111111 0.2048 61 H 6.9130 -5.0754 -1.0914 H 1 UNL1111111111 0.1615 62 H 7.2300 2.1485 -1.2784 H 1 UNL1111111111 0.3210 63 H -2.7828 5.2099 2.3655 H 1 UNL1111111111 0.3786 64 H 7.0278 -6.1079 1.0051 H 1 UNL1111111111 0.3189 65 H 4.5587 -3.0149 4.5520 H 1 UNL1111111111 0.1557 66 H 3.5378 -2.4837 3.1672 H 1 UNL1111111111 0.1383 67 H 5.0987 -1.6384 3.5227 H 1 UNL1111111111 0.1376 68 H -5.0582 -3.5040 0.6460 H 1 UNL1111111111 0.1865 69 H -6.7966 0.1971 -0.7405 H 1 UNL1111111111 0.1862 70 H -8.9448 -0.0264 -1.7068 H 1 UNL1111111111 0.3444 71 H -6.3562 -5.4184 0.2789 H 1 UNL1111111111 0.3221 72 H -9.8017 -3.1160 -1.7655 H 1 UNL1111111111 0.3347 @BOND 1 1 15 1 2 1 20 1 3 2 16 1 4 2 21 1 5 3 17 1 6 3 29 1 7 4 19 1 8 4 59 1 9 5 24 1 10 5 62 1 11 6 26 2 12 7 32 1 13 7 63 1 14 8 34 1 15 8 40 1 16 9 35 1 17 9 39 1 18 10 38 1 19 10 64 1 20 11 39 2 21 12 44 1 22 12 70 1 23 13 45 1 24 13 71 1 25 14 46 1 26 14 72 1 27 15 16 1 28 15 23 1 29 15 47 1 30 16 24 1 31 16 48 1 32 17 18 1 33 17 19 1 34 17 49 1 35 18 22 ar 36 18 25 ar 37 19 26 1 38 19 50 1 39 20 21 ar 40 20 22 ar 41 21 27 ar 42 22 51 1 43 23 30 ar 44 23 31 ar 45 24 52 1 46 24 53 1 47 25 27 ar 48 25 54 1 49 26 28 1 50 27 55 1 51 28 29 ar 52 28 32 ar 53 29 33 ar 54 30 34 ar 55 30 56 1 56 31 37 ar 57 31 57 1 58 32 36 ar 59 33 35 ar 60 33 58 1 61 34 38 ar 62 35 36 ar 63 36 60 1 64 37 38 ar 65 37 61 1 66 39 41 1 67 40 65 1 68 40 66 1 69 40 67 1 70 41 42 ar 71 41 43 ar 72 42 45 ar 73 42 68 1 74 43 44 ar 75 43 69 1 76 44 46 ar 77 45 46 ar