@MOLECULE methyl (1r,4ar,5s,7s,7as)-1-(beta-d-glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8448 -1.0463 0.2831 O.3 1 UNL1111111111 -0.3874 2 O 0.4789 0.6120 -0.5337 O.2 1 UNL1111111111 -0.3815 3 O 4.8249 -1.9041 -0.2633 O.3 1 UNL1111111111 -0.5777 4 O -2.0257 0.8333 0.1214 O.3 1 UNL1111111111 -0.4324 5 O -3.2219 -2.5747 -0.4283 O.3 1 UNL1111111111 -0.5290 6 O -5.4948 -1.1001 0.7554 O.3 1 UNL1111111111 -0.5568 7 O 3.8117 2.7456 0.0617 O.3 1 UNL1111111111 -0.4193 8 O -5.4991 1.6093 -0.2792 O.3 1 UNL1111111111 -0.5491 9 O 5.1216 0.9570 0.4170 O.2 1 UNL1111111111 -0.5407 10 O -1.7298 3.4946 -0.3687 O.3 1 UNL1111111111 -0.5403 11 C 1.4102 -1.3685 0.6912 C.3 1 UNL1111111111 -0.1936 12 C 2.8076 -0.7589 0.4798 C.3 1 UNL1111111111 -0.1399 13 C 1.6449 -2.8907 0.4990 C.3 1 UNL1111111111 -0.0748 14 C 3.4822 -1.6517 -0.6015 C.3 1 UNL1111111111 0.1661 15 C 2.7536 -3.0066 -0.5680 C.3 1 UNL1111111111 -0.3253 16 C 0.4062 -0.8116 -0.3158 C.3 1 UNL1111111111 0.3179 17 C 2.7655 0.6744 0.0969 C.2 1 UNL1111111111 -0.3605 18 C 0.3902 -3.6698 0.1315 C.3 1 UNL1111111111 -0.4603 19 C -1.9602 -0.4954 -0.3672 C.3 1 UNL1111111111 0.2650 20 C 1.6250 1.2560 -0.3272 C.2 1 UNL1111111111 0.2388 21 C -3.1626 -1.3054 0.1692 C.3 1 UNL1111111111 0.0239 22 C -4.4893 -0.5687 -0.0833 C.3 1 UNL1111111111 0.0394 23 C -4.4165 0.9210 0.3071 C.3 1 UNL1111111111 0.0792 24 C -3.1610 1.5608 -0.3130 C.3 1 UNL1111111111 0.0314 25 C 4.0177 1.4086 0.2173 C.2 1 UNL1111111111 0.6444 26 C -2.8909 2.9708 0.2376 C.3 1 UNL1111111111 -0.0056 27 C 4.9700 3.5686 0.1587 C.3 1 UNL1111111111 -0.1604 28 H 1.0340 -1.1597 1.7205 H 1 UNL1111111111 0.1740 29 H 3.3951 -0.8756 1.4315 H 1 UNL1111111111 0.1816 30 H 2.0380 -3.2913 1.4674 H 1 UNL1111111111 0.1464 31 H 3.4686 -1.1809 -1.6043 H 1 UNL1111111111 0.1169 32 H 3.4695 -3.8122 -0.3150 H 1 UNL1111111111 0.1717 33 H 2.3482 -3.2640 -1.5572 H 1 UNL1111111111 0.1412 34 H 0.4500 -1.2382 -1.3390 H 1 UNL1111111111 0.1316 35 H -0.4397 -3.4401 0.8157 H 1 UNL1111111111 0.1647 36 H 0.0332 -3.4502 -0.8791 H 1 UNL1111111111 0.1411 37 H 0.5662 -4.7509 0.1836 H 1 UNL1111111111 0.1498 38 H -1.8533 -0.4960 -1.4688 H 1 UNL1111111111 0.1159 39 H 1.4724 2.3082 -0.5845 H 1 UNL1111111111 0.1814 40 H -3.0230 -1.5489 1.2525 H 1 UNL1111111111 0.1917 41 H 5.2794 -1.0586 -0.0316 H 1 UNL1111111111 0.3481 42 H -4.8316 -0.6879 -1.1367 H 1 UNL1111111111 0.1395 43 H -4.4587 1.0452 1.4122 H 1 UNL1111111111 0.1538 44 H -3.2122 1.5734 -1.4235 H 1 UNL1111111111 0.1479 45 H -2.7495 2.9667 1.3336 H 1 UNL1111111111 0.1321 46 H -3.6957 3.6754 -0.0458 H 1 UNL1111111111 0.1594 47 H -3.2581 -2.5203 -1.4054 H 1 UNL1111111111 0.3114 48 H -5.4739 -2.0829 0.7294 H 1 UNL1111111111 0.3365 49 H -6.3465 1.2097 0.0228 H 1 UNL1111111111 0.3372 50 H -1.0054 2.8304 -0.3041 H 1 UNL1111111111 0.3280 51 H 5.4315 3.4563 1.1457 H 1 UNL1111111111 0.1415 52 H 4.5662 4.5774 0.0168 H 1 UNL1111111111 0.1450 53 H 5.6851 3.3070 -0.6282 H 1 UNL1111111111 0.1397 @BOND 1 1 16 1 2 1 19 1 3 2 16 1 4 2 20 1 5 3 14 1 6 3 41 1 7 4 19 1 8 4 24 1 9 5 21 1 10 5 47 1 11 6 22 1 12 6 48 1 13 7 25 1 14 7 27 1 15 8 23 1 16 8 49 1 17 9 25 2 18 10 26 1 19 10 50 1 20 11 12 1 21 11 13 1 22 11 16 1 23 11 28 1 24 12 14 1 25 12 17 1 26 12 29 1 27 13 15 1 28 13 18 1 29 13 30 1 30 14 15 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 20 2 36 17 25 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 21 1 41 19 38 1 42 20 39 1 43 21 22 1 44 21 40 1 45 22 23 1 46 22 42 1 47 23 24 1 48 23 43 1 49 24 26 1 50 24 44 1 51 26 45 1 52 26 46 1 53 27 51 1 54 27 52 1 55 27 53 1