@MOLECULE 5-{(1e)-3-[4-(beta-d-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxo-1-propen-1-yl}-2-hydroxyphenyl beta-d-glucopyranoside 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7405 -1.3755 0.7822 O.3 1 UNL11 -0.4363 2 O -3.8993 -0.3228 -0.4649 O.3 1 UNL11 -0.4702 3 O 0.9869 -4.3637 -0.1655 O.3 1 UNL11 -0.5540 4 O 3.7265 -5.2340 -0.0533 O.3 1 UNL11 -0.5647 5 O -5.0221 -3.7037 -0.5452 O.3 1 UNL11 -0.5463 6 O -7.4986 -2.1077 -0.1410 O.3 1 UNL11 -0.5487 7 O 4.9060 -0.7510 0.6240 O.3 1 UNL11 -0.3220 8 O -4.6113 1.6013 0.4161 O.3 1 UNL11 -0.3217 9 O 5.4632 -3.0622 -0.9496 O.3 1 UNL11 -0.5592 10 O -6.7107 0.1020 1.6979 O.3 1 UNL11 -0.5268 11 O -0.2906 -0.8257 0.8500 O.3 1 UNL11 -0.5966 12 O -1.6297 -1.2012 -1.4500 O.3 1 UNL11 -0.5565 13 O 7.2151 0.3011 0.0193 O.3 1 UNL11 -0.4479 14 O -2.1911 5.3581 -0.7896 O.3 1 UNL11 -0.4683 15 O 0.4272 5.2660 -0.6603 O.2 1 UNL11 -0.5288 16 C 2.0640 -3.6620 0.4175 C.3 1 UNL11 0.0639 17 C 3.3472 -3.9174 -0.3979 C.3 1 UNL11 0.0700 18 C -5.1724 -2.3150 -0.7344 C.3 1 UNL11 0.0484 19 C -6.1999 -1.7559 0.2685 C.3 1 UNL11 0.0284 20 C 1.6523 -2.1748 0.3408 C.3 1 UNL11 0.0467 21 C 4.4459 -2.9309 0.0195 C.3 1 UNL11 0.0330 22 C -3.7716 -1.7309 -0.4547 C.3 1 UNL11 0.0529 23 C -6.1153 -0.2269 0.4636 C.3 1 UNL11 0.0368 24 C 3.8928 -1.4897 -0.0309 C.3 1 UNL11 0.2431 25 C -4.6427 0.2028 0.6237 C.3 1 UNL11 0.2941 26 C 0.5290 -1.8526 1.3390 C.3 1 UNL11 0.0060 27 C -2.7803 -2.0091 -1.5980 C.3 1 UNL11 -0.0080 28 C 4.9086 0.5924 0.3602 C.ar 1 UNL11 0.1141 29 C -3.3684 2.1538 0.2935 C.ar 1 UNL11 0.3564 30 C 3.7759 1.3897 0.4157 C.ar 1 UNL11 -0.1695 31 C 6.1692 1.1631 0.0931 C.ar 1 UNL11 0.2156 32 C -3.3782 3.4600 -0.1814 C.ar 1 UNL11 -0.3947 33 C -2.1764 1.4893 0.6321 C.ar 1 UNL11 -0.3796 34 C 3.8967 2.7687 0.1992 C.ar 1 UNL11 -0.0600 35 C -2.1390 4.0933 -0.3594 C.ar 1 UNL11 0.4344 36 C -0.9701 2.1278 0.4195 C.ar 1 UNL11 0.0457 37 C -0.9187 3.4258 -0.1125 C.ar 1 UNL11 -0.4126 38 C 6.2936 2.5376 -0.0888 C.ar 1 UNL11 -0.2720 39 C 5.1519 3.3358 -0.0319 C.ar 1 UNL11 -0.1060 40 C 2.7041 3.6150 0.1946 C.2 1 UNL11 -0.0491 41 C 0.3579 4.0731 -0.4006 C.2 1 UNL11 0.5313 42 C 1.5708 3.2321 -0.4037 C.2 1 UNL11 -0.2916 43 H 2.1904 -4.0108 1.4669 H 1 UNL11 0.1491 44 H 3.1596 -3.8868 -1.4953 H 1 UNL11 0.1526 45 H -5.4932 -2.1374 -1.7843 H 1 UNL11 0.1383 46 H -6.1163 -2.2801 1.2556 H 1 UNL11 0.1803 47 H 1.3624 -1.8874 -0.6946 H 1 UNL11 0.1543 48 H 4.8653 -3.1734 1.0228 H 1 UNL11 0.1639 49 H -3.3679 -2.0803 0.5214 H 1 UNL11 0.1539 50 H -6.6172 0.3380 -0.3517 H 1 UNL11 0.1543 51 H 3.6874 -1.1088 -1.0505 H 1 UNL11 0.1350 52 H -4.1953 -0.0666 1.6022 H 1 UNL11 0.1474 53 H 0.9359 -1.4286 2.2806 H 1 UNL11 0.1592 54 H -0.0851 -2.7459 1.5550 H 1 UNL11 0.1305 55 H -2.3953 -3.0470 -1.5550 H 1 UNL11 0.1646 56 H -3.2176 -1.8082 -2.5922 H 1 UNL11 0.1336 57 H 1.2315 -5.3114 -0.2686 H 1 UNL11 0.3379 58 H 4.6120 -5.4340 -0.4317 H 1 UNL11 0.3407 59 H -5.9022 -4.1358 -0.4622 H 1 UNL11 0.3367 60 H -7.7294 -1.7157 -1.0091 H 1 UNL11 0.3203 61 H 6.1613 -2.3838 -0.7873 H 1 UNL11 0.3448 62 H -7.6456 -0.2074 1.7121 H 1 UNL11 0.3323 63 H -0.7791 -1.0934 0.0361 H 1 UNL11 0.3493 64 H -1.8960 -0.2458 -1.4022 H 1 UNL11 0.3469 65 H 2.8028 0.9409 0.6412 H 1 UNL11 0.1990 66 H -4.3039 3.9803 -0.4082 H 1 UNL11 0.2004 67 H -2.1830 0.4919 1.0661 H 1 UNL11 0.1899 68 H -0.0410 1.6016 0.6787 H 1 UNL11 0.1772 69 H 7.2648 2.9844 -0.2807 H 1 UNL11 0.1643 70 H 5.2415 4.4119 -0.1836 H 1 UNL11 0.1610 71 H 2.7928 4.5815 0.7013 H 1 UNL11 0.1676 72 H 8.0704 0.7783 -0.1276 H 1 UNL11 0.3258 73 H 1.4787 2.2852 -0.9379 H 1 UNL11 0.1783 74 H -1.2532 5.7543 -0.8668 H 1 UNL11 0.3809 @BOND 1 1 20 1 2 1 24 1 3 2 22 1 4 2 25 1 5 3 16 1 6 3 57 1 7 4 17 1 8 4 58 1 9 5 18 1 10 5 59 1 11 6 19 1 12 6 60 1 13 7 24 1 14 7 28 1 15 8 25 1 16 8 29 1 17 9 21 1 18 9 61 1 19 10 23 1 20 10 62 1 21 11 26 1 22 11 63 1 23 12 27 1 24 12 64 1 25 13 31 1 26 13 72 1 27 14 35 1 28 14 74 1 29 15 41 2 30 16 17 1 31 16 43 1 32 17 21 1 33 17 44 1 34 18 19 1 35 18 45 1 36 19 23 1 37 19 46 1 38 20 16 1 39 20 26 1 40 20 47 1 41 21 24 1 42 21 48 1 43 22 18 1 44 22 27 1 45 22 49 1 46 23 25 1 47 23 50 1 48 24 51 1 49 25 52 1 50 26 53 1 51 26 54 1 52 27 55 1 53 27 56 1 54 28 30 ar 55 28 31 ar 56 29 32 ar 57 29 33 ar 58 30 34 ar 59 30 65 1 60 31 38 ar 61 32 35 ar 62 32 66 1 63 33 36 ar 64 33 67 1 65 34 39 ar 66 34 40 1 67 35 37 ar 68 36 37 ar 69 36 68 1 70 37 41 1 71 38 39 ar 72 38 69 1 73 39 70 1 74 40 42 2 75 40 71 1 76 41 42 1 77 42 73 1