@MOLECULE (5r)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}-2(5h)-furanone 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3042 0.6445 0.3811 O.3 1 UNL111111111 -0.4415 2 O -0.4725 -1.2873 1.1533 O.2 1 UNL111111111 -0.2284 3 O -2.9789 -0.9556 -2.0246 O.3 1 UNL111111111 -0.5644 4 O -4.1961 1.2458 0.5669 O.3 1 UNL111111111 -0.5301 5 O -2.6969 -2.7199 0.1139 O.3 1 UNL111111111 -0.5194 6 O 2.9377 -0.2050 1.5378 O.3 1 UNL111111111 -0.4405 7 O -0.7798 3.3402 0.0060 O.3 1 UNL111111111 -0.5497 8 O 1.3616 -2.1398 -1.0741 O.2 1 UNL111111111 -0.4180 9 O 3.3366 -0.5803 -1.9580 O.3 1 UNL111111111 -0.6154 10 O 1.3242 0.3509 2.9711 O.2 1 UNL111111111 -0.3706 11 O 4.2788 1.9672 -1.5429 O.3 1 UNL111111111 -0.5728 12 C -3.5742 -0.6664 -0.7714 C.3 1 UNL111111111 0.0424 13 C -3.5453 0.8717 -0.6289 C.3 1 UNL111111111 0.0476 14 C -2.6693 -1.3321 0.2869 C.3 1 UNL111111111 0.0736 15 C -2.1031 1.4018 -0.5091 C.3 1 UNL111111111 0.0610 16 C -1.2599 -0.7428 0.1000 C.3 1 UNL111111111 0.2333 17 C -2.0760 2.7995 0.1387 C.3 1 UNL111111111 -0.0014 18 C 3.1033 -1.0026 0.3569 C.3 1 UNL111111111 0.0184 19 C 0.8443 -1.0283 0.9794 C.2 1 UNL111111111 -0.1103 20 C 1.6942 -1.4387 0.0069 C.2 1 UNL111111111 0.2120 21 C 3.8268 -0.1489 -0.7008 C.3 1 UNL111111111 0.1321 22 C 1.5919 -0.2346 1.9721 C.2 1 UNL111111111 0.5827 23 C 3.5508 1.3474 -0.4937 C.3 1 UNL111111111 -0.0471 24 H -4.6029 -1.0740 -0.7198 H 1 UNL111111111 0.1320 25 H -4.0606 1.3547 -1.4906 H 1 UNL111111111 0.1306 26 H -3.0505 -1.1773 1.3241 H 1 UNL111111111 0.1857 27 H -1.6098 1.3957 -1.5079 H 1 UNL111111111 0.1452 28 H -0.8101 -0.9288 -0.8967 H 1 UNL111111111 0.1431 29 H -2.3513 2.7502 1.2106 H 1 UNL111111111 0.1541 30 H -2.7264 3.5162 -0.3892 H 1 UNL111111111 0.1418 31 H 3.7282 -1.8721 0.6746 H 1 UNL111111111 0.1741 32 H -3.6391 -1.2745 -2.6680 H 1 UNL111111111 0.3273 33 H -5.1317 0.9546 0.5654 H 1 UNL111111111 0.3126 34 H -2.1549 -2.9849 -0.6622 H 1 UNL111111111 0.3247 35 H 4.9227 -0.3530 -0.7083 H 1 UNL111111111 0.1502 36 H -0.1388 2.7581 0.4678 H 1 UNL111111111 0.3261 37 H 2.4801 1.5870 -0.6005 H 1 UNL111111111 0.1362 38 H 3.9260 1.7022 0.4867 H 1 UNL111111111 0.1548 39 H 2.0258 -1.9536 -1.8118 H 1 UNL111111111 0.3673 40 H 3.4937 0.1237 -2.6310 H 1 UNL111111111 0.3691 41 H 4.1836 2.9385 -1.4979 H 1 UNL111111111 0.3312 @BOND 1 1 15 1 2 1 16 1 3 2 16 1 4 2 19 1 5 3 12 1 6 3 32 1 7 4 13 1 8 4 33 1 9 5 14 1 10 5 34 1 11 6 18 1 12 6 22 1 13 7 17 1 14 7 36 1 15 8 20 1 16 8 39 1 17 9 21 1 18 9 40 1 19 10 22 2 20 11 23 1 21 11 41 1 22 12 13 1 23 12 14 1 24 12 24 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 17 1 30 15 27 1 31 16 28 1 32 17 29 1 33 17 30 1 34 18 20 1 35 18 21 1 36 18 31 1 37 19 20 2 38 19 22 1 39 21 23 1 40 21 35 1 41 23 37 1 42 23 38 1