@MOLECULE 2-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)ethyl 6-o-[(2e)-3-phenyl-2-propenoyl]-beta-d-glucopyranoside 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9601 0.6547 0.5562 O.3 1 UNL111111 -0.4448 2 O -1.7432 -1.5707 0.7889 O.3 1 UNL111111 -0.4168 3 O -5.8191 0.2507 -0.5402 O.3 1 UNL111111 -0.5608 4 O -4.4997 2.8019 -0.7614 O.3 1 UNL111111 -0.5521 5 O -3.8856 -1.9040 -1.2178 O.3 1 UNL111111 -0.5339 6 O -0.5969 3.1147 0.4156 O.3 1 UNL111111 -0.4198 7 O 1.1691 -4.5543 1.1959 O.3 1 UNL111111 -0.5465 8 O 0.0293 1.8102 2.1532 O.2 1 UNL111111 -0.5049 9 O 1.2229 -0.5327 -2.1935 O.2 1 UNL111111 -0.4629 10 C -4.4392 0.3876 -0.8159 C.3 1 UNL111111 0.0401 11 C -4.0262 1.6695 -0.0677 C.3 1 UNL111111 0.0793 12 C -3.6841 -0.8532 -0.3060 C.3 1 UNL111111 0.0239 13 C -2.4916 1.7867 -0.1016 C.3 1 UNL111111 0.0549 14 C -2.1773 -0.5787 -0.1028 C.3 1 UNL111111 0.2637 15 C -1.9730 2.9613 0.7383 C.3 1 UNL111111 -0.0291 16 C -0.5651 -1.2222 1.5224 C.3 1 UNL111111 -0.0190 17 C 0.0239 -2.5694 1.9268 C.3 1 UNL111111 -0.3494 18 C 0.8025 -3.2494 0.7795 C.3 1 UNL111111 0.2606 19 C -0.0403 -3.3347 -0.4702 C.2 1 UNL111111 -0.0825 20 C 2.1241 -2.5558 0.5570 C.2 1 UNL111111 -0.0755 21 C 0.2920 2.3385 1.1024 C.2 1 UNL111111 0.6211 22 C 0.1681 -2.5230 -1.5103 C.2 1 UNL111111 -0.3018 23 C 2.3080 -1.7243 -0.4716 C.2 1 UNL111111 -0.3005 24 C 1.2349 -1.4985 -1.4643 C.2 1 UNL111111 0.4818 25 C 1.5629 2.2822 0.3639 C.2 1 UNL111111 -0.2820 26 C 2.5891 1.5565 0.8314 C.2 1 UNL111111 -0.0432 27 C 3.8587 1.3954 0.1179 C.ar 1 UNL111111 -0.0845 28 C 5.0604 1.4012 0.8459 C.ar 1 UNL111111 -0.1061 29 C 3.8661 1.2211 -1.2756 C.ar 1 UNL111111 -0.0946 30 C 6.2861 1.2507 0.1871 C.ar 1 UNL111111 -0.2146 31 C 5.0757 1.0594 -1.9620 C.ar 1 UNL111111 -0.2101 32 C 6.1766 1.0962 -1.1624 C.ar 1 UNL111111 0.0348 33 H -4.3269 0.5123 -1.9173 H 1 UNL111111 0.1419 34 H -4.4330 1.6815 0.9672 H 1 UNL111111 0.1537 35 H -4.1396 -1.2530 0.6345 H 1 UNL111111 0.1888 36 H -2.1043 1.8475 -1.1440 H 1 UNL111111 0.1530 37 H -1.5705 -0.6141 -1.0334 H 1 UNL111111 0.1250 38 H -2.4240 3.9209 0.4194 H 1 UNL111111 0.1666 39 H -2.1161 2.8037 1.8223 H 1 UNL111111 0.1608 40 H -0.8830 -0.6167 2.3944 H 1 UNL111111 0.1588 41 H 0.1246 -0.6147 0.9107 H 1 UNL111111 0.1384 42 H -6.1317 -0.6390 -0.8176 H 1 UNL111111 0.3368 43 H 0.6882 -2.4471 2.8051 H 1 UNL111111 0.1693 44 H -0.7954 -3.2392 2.2637 H 1 UNL111111 0.1694 45 H -5.4727 2.7259 -0.8906 H 1 UNL111111 0.3391 46 H -3.3820 -1.7700 -2.0471 H 1 UNL111111 0.3134 47 H -0.8270 -4.0885 -0.4551 H 1 UNL111111 0.1607 48 H 2.8940 -2.7870 1.2932 H 1 UNL111111 0.1712 49 H 0.3791 -5.1077 1.3645 H 1 UNL111111 0.3209 50 H -0.4143 -2.5593 -2.4271 H 1 UNL111111 0.1732 51 H 3.2365 -1.1824 -0.6451 H 1 UNL111111 0.1835 52 H 1.5950 2.8311 -0.5782 H 1 UNL111111 0.1896 53 H 2.5195 1.0453 1.8014 H 1 UNL111111 0.1693 54 H 5.0501 1.5281 1.9248 H 1 UNL111111 0.1568 55 H 2.9260 1.1919 -1.8338 H 1 UNL111111 0.1851 56 H 7.2362 1.2562 0.7141 H 1 UNL111111 0.1732 57 H 5.1216 0.9185 -3.0331 H 1 UNL111111 0.1767 @BOND 1 42 3 1 2 3 10 1 3 45 4 1 4 33 10 1 5 10 12 1 6 10 11 1 7 5 46 1 8 5 12 1 9 4 11 1 10 35 12 1 11 34 11 1 12 12 14 1 13 11 13 1 14 13 36 1 15 13 1 1 16 13 15 1 17 14 37 1 18 14 1 1 19 14 2 1 20 38 15 1 21 2 16 1 22 47 19 1 23 50 22 1 24 15 39 1 25 15 6 1 26 19 22 2 27 19 18 1 28 22 24 1 29 44 17 1 30 16 40 1 31 16 17 1 32 16 41 1 33 6 21 1 34 49 7 1 35 17 18 1 36 17 43 1 37 9 24 2 38 18 7 1 39 18 20 1 40 24 23 1 41 8 21 2 42 21 25 1 43 52 25 1 44 25 26 2 45 23 20 2 46 23 51 1 47 20 48 1 48 55 29 1 49 26 53 1 50 26 27 1 51 29 27 ar 52 29 31 ar 53 27 28 ar 54 57 31 1 55 31 32 ar 56 28 54 1 57 28 30 ar 58 32 30 ar 59 30 56 1