@MOLECULE 4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl hexopyranosiduronate 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7943 -0.5588 1.3139 O.3 1 UNL1111 -0.3863 2 O 2.8574 -0.7288 -0.7955 O.3 1 UNL1111 -0.4213 3 O -3.1846 -0.9837 -1.6324 O.3 1 UNL1111 -0.4119 4 O 6.8115 -0.3500 -1.4311 O.3 1 UNL1111 -0.5592 5 O 5.4874 -2.7920 -0.0710 O.3 1 UNL1111 -0.5436 6 O 6.1957 1.8579 0.1782 O.3 1 UNL1111 -0.5555 7 O 3.5147 2.8445 0.4472 O.3 1 UNL1111 -0.6039 8 O 2.0509 1.6255 1.6048 O.2 1 UNL1111 -0.4494 9 O -4.2845 -2.8120 -2.2907 O.2 1 UNL1111 -0.4189 10 O -4.6187 4.9239 -0.1558 O.3 1 UNL1111 -0.4780 11 C 5.9980 -0.4342 -0.2817 C.3 1 UNL1111 0.0822 12 C 5.0058 -1.5696 -0.5825 C.3 1 UNL1111 0.0610 13 C 5.2171 0.8792 -0.0889 C.3 1 UNL1111 0.0675 14 C 3.6711 -1.3597 0.1705 C.3 1 UNL1111 0.2894 15 C 4.3017 0.7411 1.1430 C.3 1 UNL1111 -0.0073 16 C -2.7390 -0.3601 -0.3911 C.3 1 UNL1111 0.2593 17 C -3.4153 -1.1795 0.6920 C.ar 1 UNL1111 -0.0159 18 C -1.2390 -0.4674 -0.4224 C.ar 1 UNL1111 -0.1176 19 C -3.2378 1.0563 -0.3830 C.ar 1 UNL1111 -0.1339 20 C -4.0854 -2.2534 0.0830 C.ar 1 UNL1111 -0.1844 21 C 1.5069 -0.6766 -0.5858 C.ar 1 UNL1111 0.2633 22 C 3.1373 1.7127 1.1118 C.2 1 UNL1111 0.5985 23 C -0.5950 -0.2407 -1.6450 C.ar 1 UNL1111 -0.0554 24 C -0.4972 -0.7872 0.7127 C.ar 1 UNL1111 -0.0882 25 C -3.9096 -2.1364 -1.3782 C.2 1 UNL1111 0.5916 26 C -3.4730 -0.9927 2.0585 C.ar 1 UNL1111 -0.1633 27 C 0.7854 -0.3490 -1.7400 C.ar 1 UNL1111 -0.2414 28 C 0.8900 -0.8877 0.6439 C.ar 1 UNL1111 -0.2537 29 C -2.5892 2.0083 0.4126 C.ar 1 UNL1111 -0.0703 30 C -4.3587 1.4093 -1.1339 C.ar 1 UNL1111 -0.0417 31 C -4.7890 -3.1814 0.8245 C.ar 1 UNL1111 -0.0570 32 C -4.1886 -1.9289 2.8175 C.ar 1 UNL1111 -0.0975 33 C -4.8292 -3.0091 2.2143 C.ar 1 UNL1111 -0.1757 34 C -3.0667 3.3089 0.4791 C.ar 1 UNL1111 -0.2501 35 C -4.8549 2.7096 -1.0855 C.ar 1 UNL1111 -0.3148 36 C -4.2011 3.6371 -0.2733 C.ar 1 UNL1111 0.3025 37 H 6.6491 -0.6621 0.5922 H 1 UNL1111 0.1574 38 H 4.8385 -1.6719 -1.6836 H 1 UNL1111 0.1717 39 H 4.6564 1.1573 -1.0115 H 1 UNL1111 0.1641 40 H 3.2319 -2.2991 0.5785 H 1 UNL1111 0.1763 41 H 4.8855 0.9083 2.0901 H 1 UNL1111 0.1932 42 H 7.3237 0.4904 -1.4151 H 1 UNL1111 0.3421 43 H -1.1863 0.0122 -2.5300 H 1 UNL1111 0.1747 44 H -0.9888 -0.9617 1.6698 H 1 UNL1111 0.1569 45 H 6.3297 -3.0334 -0.5164 H 1 UNL1111 0.3350 46 H 5.7739 2.7493 0.1933 H 1 UNL1111 0.3436 47 H -2.9922 -0.1414 2.5366 H 1 UNL1111 0.1680 48 H 1.3042 -0.1876 -2.6812 H 1 UNL1111 0.1741 49 H 1.4665 -1.0917 1.5438 H 1 UNL1111 0.1815 50 H -1.6984 1.7294 0.9808 H 1 UNL1111 0.1644 51 H -4.8508 0.6664 -1.7669 H 1 UNL1111 0.1693 52 H -5.2988 -4.0165 0.3443 H 1 UNL1111 0.1678 53 H -4.2452 -1.8044 3.8991 H 1 UNL1111 0.1517 54 H -5.3733 -3.7261 2.8269 H 1 UNL1111 0.1556 55 H -2.5843 4.0651 1.0919 H 1 UNL1111 0.1751 56 H -5.7274 2.9886 -1.6649 H 1 UNL1111 0.1621 57 H 2.8090 3.5338 0.3954 H 1 UNL1111 0.3677 58 H -5.4227 5.1094 -0.6976 H 1 UNL1111 0.3289 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 2 21 1 5 3 16 1 6 3 25 1 7 4 11 1 8 4 42 1 9 5 12 1 10 5 45 1 11 6 13 1 12 6 46 1 13 7 22 1 14 7 57 1 15 8 22 2 16 9 25 2 17 10 36 1 18 10 58 1 19 11 12 1 20 11 13 1 21 11 37 1 22 12 14 1 23 12 38 1 24 13 15 1 25 13 39 1 26 14 40 1 27 15 22 1 28 15 41 1 29 16 17 1 30 16 18 1 31 16 19 1 32 17 20 ar 33 17 26 ar 34 18 23 ar 35 18 24 ar 36 19 29 ar 37 19 30 ar 38 20 25 1 39 20 31 ar 40 21 27 ar 41 21 28 ar 42 23 27 ar 43 23 43 1 44 24 28 ar 45 24 44 1 46 26 32 ar 47 26 47 1 48 27 48 1 49 28 49 1 50 29 34 ar 51 29 50 1 52 30 35 ar 53 30 51 1 54 31 33 ar 55 31 52 1 56 32 33 ar 57 32 53 1 58 33 54 1 59 34 36 ar 60 34 55 1 61 35 36 ar 62 35 56 1