@MOLECULE (2z)-3-{(2r,3s)-3-[(5s)-5-(beta-d-glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-5-methyl-3,6-dihydro-2h-pyran-2-yl}-2-methylacrylic acid 72 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8414 -1.4325 -0.4269 O.3 1 UNL1111 -0.3970 2 O -3.1362 -0.0495 0.7874 O.3 1 UNL1111 -0.4713 3 O 4.6153 0.5529 -1.3660 O.3 1 UNL1111 -0.3811 4 O -3.7522 -1.2957 -2.6126 O.3 1 UNL1111 -0.5332 5 O -6.3988 -0.8936 -1.4573 O.3 1 UNL1111 -0.5610 6 O -6.4019 1.3600 0.3384 O.3 1 UNL1111 -0.5520 7 O -3.1451 1.9413 2.8049 O.3 1 UNL1111 -0.5403 8 O 1.3425 2.5413 -1.7311 O.3 1 UNL1111 -0.5727 9 O 2.7386 4.2418 -1.4136 O.2 1 UNL1111 -0.4939 10 C 0.5390 -1.5127 -0.5451 C.3 1 UNL1111 0.0660 11 C -0.6731 -1.0680 0.3153 C.3 1 UNL1111 0.1121 12 C 1.8064 -1.3211 0.2725 C.2 1 UNL1111 -0.0908 13 C -0.7351 -1.8264 1.6373 C.3 1 UNL1111 -0.3173 14 C 3.0541 -1.1373 -0.5529 C.3 1 UNL1111 -0.1531 15 C 1.7795 -1.3836 1.6159 C.2 1 UNL1111 0.0140 16 C 0.5236 -1.5038 2.4383 C.3 1 UNL1111 -0.2795 17 C 0.4832 -0.6756 -1.8320 C.3 1 UNL1111 -0.4669 18 C 0.4363 -3.0006 -0.9191 C.3 1 UNL1111 -0.4491 19 C -2.7863 -0.4152 -0.5434 C.3 1 UNL1111 0.2647 20 C 3.3139 0.3664 -0.8510 C.3 1 UNL1111 0.0935 21 C -3.9972 -1.0629 -1.2485 C.3 1 UNL1111 0.0284 22 C 4.2672 -1.8109 0.0078 C.2 1 UNL1111 -0.1853 23 C -5.2371 -0.1569 -1.1340 C.3 1 UNL1111 0.0420 24 C 2.9825 -1.3452 2.5072 C.3 1 UNL1111 -0.4604 25 C -5.4648 0.3059 0.3174 C.3 1 UNL1111 0.0760 26 C -4.1653 0.9195 0.8742 C.3 1 UNL1111 0.0450 27 C 5.4763 -1.2405 0.0115 C.2 1 UNL1111 -0.0445 28 C 5.6735 0.1438 -0.5207 C.3 1 UNL1111 -0.0532 29 C 3.0822 1.2632 0.3289 C.2 1 UNL1111 -0.1486 30 C -4.2705 1.2049 2.3787 C.3 1 UNL1111 -0.0119 31 C 6.6973 -1.9111 0.5345 C.3 1 UNL1111 -0.4502 32 C 2.5971 2.5057 0.2582 C.2 1 UNL1111 -0.0732 33 C 2.3560 3.3605 1.4538 C.3 1 UNL1111 -0.4355 34 C 2.2899 3.2034 -1.0065 C.2 1 UNL1111 0.6450 35 H -0.6353 0.0298 0.4875 H 1 UNL1111 0.1319 36 H -1.6500 -1.5479 2.1948 H 1 UNL1111 0.1562 37 H -0.8287 -2.9133 1.4532 H 1 UNL1111 0.1566 38 H 2.8911 -1.6341 -1.5575 H 1 UNL1111 0.1710 39 H 0.6628 -2.2771 3.2235 H 1 UNL1111 0.1506 40 H 0.3767 -0.5464 2.9858 H 1 UNL1111 0.1475 41 H 1.2614 -0.9584 -2.5478 H 1 UNL1111 0.1476 42 H 0.5863 0.3954 -1.6184 H 1 UNL1111 0.1618 43 H -0.4761 -0.8273 -2.3429 H 1 UNL1111 0.1529 44 H 0.5495 -3.6455 -0.0413 H 1 UNL1111 0.1470 45 H 1.2099 -3.2861 -1.6386 H 1 UNL1111 0.1439 46 H -0.5395 -3.2225 -1.3705 H 1 UNL1111 0.1616 47 H -2.3688 0.4700 -1.0674 H 1 UNL1111 0.1135 48 H 2.7081 0.6846 -1.7396 H 1 UNL1111 0.1670 49 H -4.1930 -2.0880 -0.8487 H 1 UNL1111 0.1872 50 H 4.0965 -2.8200 0.3759 H 1 UNL1111 0.1534 51 H -5.1828 0.7080 -1.8326 H 1 UNL1111 0.1410 52 H 2.7610 -0.9157 3.4931 H 1 UNL1111 0.1492 53 H 3.8170 -0.7610 2.0956 H 1 UNL1111 0.1621 54 H 3.3628 -2.3641 2.6760 H 1 UNL1111 0.1588 55 H -5.8467 -0.5283 0.9467 H 1 UNL1111 0.1507 56 H -3.8745 1.8377 0.3173 H 1 UNL1111 0.1494 57 H 6.5441 0.2158 -1.2043 H 1 UNL1111 0.1530 58 H 5.7894 0.8844 0.2940 H 1 UNL1111 0.1294 59 H 3.3530 0.8289 1.2943 H 1 UNL1111 0.1685 60 H -4.3401 0.2760 2.9726 H 1 UNL1111 0.1308 61 H -5.1284 1.8700 2.6014 H 1 UNL1111 0.1630 62 H -3.2151 -0.5848 -3.0166 H 1 UNL1111 0.3154 63 H 7.3993 -2.1457 -0.2804 H 1 UNL1111 0.1600 64 H 6.4736 -2.8588 1.0432 H 1 UNL1111 0.1542 65 H 7.2339 -1.2780 1.2549 H 1 UNL1111 0.1534 66 H -6.2492 -1.4066 -2.2835 H 1 UNL1111 0.3394 67 H -7.2272 1.0752 -0.1165 H 1 UNL1111 0.3387 68 H -2.3248 1.4745 2.5356 H 1 UNL1111 0.3209 69 H 2.8727 4.3313 1.3656 H 1 UNL1111 0.1713 70 H 2.7051 2.8934 2.3848 H 1 UNL1111 0.1585 71 H 1.2832 3.5756 1.5832 H 1 UNL1111 0.1663 72 H 1.1180 2.9905 -2.5819 H 1 UNL1111 0.3518 @BOND 1 1 11 1 2 1 19 1 3 2 19 1 4 2 26 1 5 3 20 1 6 3 28 1 7 4 21 1 8 4 62 1 9 5 23 1 10 5 66 1 11 6 25 1 12 6 67 1 13 7 30 1 14 7 68 1 15 8 34 1 16 8 72 1 17 9 34 2 18 10 11 1 19 10 12 1 20 10 17 1 21 10 18 1 22 11 13 1 23 11 35 1 24 12 14 1 25 12 15 2 26 13 16 1 27 13 36 1 28 13 37 1 29 14 20 1 30 14 22 1 31 14 38 1 32 15 16 1 33 15 24 1 34 16 39 1 35 16 40 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 44 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 47 1 44 20 29 1 45 20 48 1 46 21 23 1 47 21 49 1 48 22 27 2 49 22 50 1 50 23 25 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 55 25 26 1 56 25 55 1 57 26 30 1 58 26 56 1 59 27 28 1 60 27 31 1 61 28 57 1 62 28 58 1 63 29 32 2 64 29 59 1 65 30 60 1 66 30 61 1 67 31 63 1 68 31 64 1 69 31 65 1 70 32 33 1 71 32 34 1 72 33 69 1 73 33 70 1 74 33 71 1