@MOLECULE (2r)-2,6-dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl beta-d-glucopyranoside 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9069 -0.3604 0.5701 O.3 1 UNL1111111111 -0.4532 2 O -0.7322 1.3774 1.4354 O.3 1 UNL1111111111 -0.3568 3 O -4.8600 2.2415 -0.7016 O.3 1 UNL1111111111 -0.5391 4 O -5.2225 -0.6317 -0.7869 O.3 1 UNL1111111111 -0.5583 5 O -2.1671 2.2128 -0.6638 O.3 1 UNL1111111111 -0.5598 6 O 3.7129 0.7118 0.4398 O.3 1 UNL1111111111 -0.3732 7 O -1.9662 -3.0823 0.2495 O.3 1 UNL1111111111 -0.5558 8 O 3.9166 2.9028 -0.2008 O.3 1 UNL1111111111 -0.5051 9 O 0.9781 2.8063 -0.5092 O.2 1 UNL1111111111 -0.4206 10 O 1.6309 -2.3831 3.3360 O.3 1 UNL1111111111 -0.4423 11 O 0.4208 -3.5477 -1.5350 O.3 1 UNL1111111111 -0.4954 12 C -4.1816 1.3483 0.1413 C.3 1 UNL1111111111 0.0648 13 C -3.9822 0.0128 -0.6063 C.3 1 UNL1111111111 0.0592 14 C -2.8059 1.9125 0.5523 C.3 1 UNL1111111111 0.0420 15 C -3.1604 -0.9592 0.2633 C.3 1 UNL1111111111 0.0498 16 C -2.0296 0.8216 1.3320 C.3 1 UNL1111111111 0.2662 17 C -2.7886 -2.2213 -0.5171 C.3 1 UNL1111111111 -0.0144 18 C 3.1998 1.7608 -0.4629 C.3 1 UNL1111111111 0.3689 19 C 0.3204 0.5447 1.6098 C.ar 1 UNL1111111111 0.4666 20 C 1.4810 0.9702 0.9713 C.ar 1 UNL1111111111 -0.4714 21 C 1.7123 1.9982 -0.0208 C.2 1 UNL1111111111 0.4931 22 C 2.6821 0.2435 1.1755 C.ar 1 UNL1111111111 0.4192 23 C 3.3347 1.2245 -1.8865 C.3 1 UNL1111111111 -0.3326 24 C 0.3216 -0.6004 2.4073 C.ar 1 UNL1111111111 -0.5215 25 C 2.7554 -0.8703 1.9920 C.ar 1 UNL1111111111 -0.4112 26 C 2.5676 -0.0605 -1.9734 C.ar 1 UNL1111111111 -0.0849 27 C 1.5442 -1.2696 2.5828 C.ar 1 UNL1111111111 0.4392 28 C 3.2090 -1.2762 -1.7061 C.ar 1 UNL1111111111 -0.0829 29 C 1.1907 -0.0333 -2.2034 C.ar 1 UNL1111111111 -0.0919 30 C 2.4716 -2.4460 -1.5839 C.ar 1 UNL1111111111 -0.2425 31 C 0.4305 -1.1905 -2.0702 C.ar 1 UNL1111111111 -0.2925 32 C 1.0806 -2.3768 -1.7258 C.ar 1 UNL1111111111 0.2955 33 H -4.8725 1.2394 1.0078 H 1 UNL1111111111 0.1567 34 H -3.5147 0.1819 -1.6024 H 1 UNL1111111111 0.1575 35 H -2.8916 2.8515 1.1420 H 1 UNL1111111111 0.1530 36 H -3.6844 -1.2090 1.2106 H 1 UNL1111111111 0.1446 37 H -2.4212 0.5865 2.3399 H 1 UNL1111111111 0.1246 38 H -3.6913 -2.8229 -0.7532 H 1 UNL1111111111 0.1691 39 H -2.2400 -1.9864 -1.4453 H 1 UNL1111111111 0.1304 40 H -4.2317 2.6339 -1.3570 H 1 UNL1111111111 0.3447 41 H -5.8821 0.0093 -1.1397 H 1 UNL1111111111 0.3420 42 H -1.1927 2.3793 -0.5257 H 1 UNL1111111111 0.3728 43 H 4.3990 1.0882 -2.1589 H 1 UNL1111111111 0.1663 44 H 2.9415 1.9877 -2.5953 H 1 UNL1111111111 0.1835 45 H -0.5836 -0.9571 2.8752 H 1 UNL1111111111 0.1813 46 H 3.6717 -1.4278 2.1508 H 1 UNL1111111111 0.2077 47 H -1.3385 -2.5565 0.7911 H 1 UNL1111111111 0.3322 48 H 4.8846 2.7353 -0.1941 H 1 UNL1111111111 0.3376 49 H 4.2886 -1.3007 -1.5597 H 1 UNL1111111111 0.1543 50 H 0.6986 0.9069 -2.4574 H 1 UNL1111111111 0.1612 51 H 2.9423 -3.3980 -1.3531 H 1 UNL1111111111 0.1754 52 H -0.6430 -1.1607 -2.2200 H 1 UNL1111111111 0.1622 53 H 0.7632 -2.6458 3.7379 H 1 UNL1111111111 0.3333 54 H -0.5125 -3.4127 -1.2223 H 1 UNL1111111111 0.3504 @BOND 1 1 15 1 2 1 16 1 3 2 16 1 4 2 19 1 5 3 12 1 6 3 40 1 7 4 13 1 8 4 41 1 9 5 14 1 10 5 42 1 11 6 18 1 12 6 22 1 13 7 17 1 14 7 47 1 15 8 18 1 16 8 48 1 17 9 21 2 18 10 27 1 19 10 53 1 20 11 32 1 21 11 54 1 22 12 13 1 23 12 14 1 24 12 33 1 25 13 15 1 26 13 34 1 27 14 16 1 28 14 35 1 29 15 17 1 30 15 36 1 31 16 37 1 32 17 38 1 33 17 39 1 34 18 21 1 35 18 23 1 36 19 20 ar 37 19 24 ar 38 20 21 1 39 20 22 ar 40 22 25 ar 41 23 26 1 42 23 43 1 43 23 44 1 44 24 27 ar 45 24 45 1 46 25 27 ar 47 25 46 1 48 26 28 ar 49 26 29 ar 50 28 30 ar 51 28 49 1 52 29 31 ar 53 29 50 1 54 30 32 ar 55 30 51 1 56 31 32 ar 57 31 52 1