@MOLECULE (1s,4as,7s,7ar)-1-(beta-d-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0297 -0.0708 0.3500 O.3 1 UNL1111111111 -0.4443 2 O 1.1412 0.4639 -1.5429 O.2 1 UNL1111111111 -0.3775 3 O -2.0554 0.8251 -0.0042 O.3 1 UNL1111111111 -0.4604 4 O -1.2321 -2.7233 0.1821 O.3 1 UNL1111111111 -0.5554 5 O -3.8873 -2.5071 1.3864 O.3 1 UNL1111111111 -0.5634 6 O -5.3812 -0.5011 -0.0141 O.3 1 UNL1111111111 -0.5588 7 O 4.4420 -2.1438 0.5625 O.3 1 UNL1111111111 -0.5518 8 O 4.0896 -2.5186 -1.6014 O.2 1 UNL1111111111 -0.5338 9 O -4.2583 2.6951 -1.4570 O.3 1 UNL1111111111 -0.5364 10 C 1.8652 1.2089 0.7018 C.3 1 UNL1111111111 -0.2067 11 C 2.9013 0.0590 0.7554 C.3 1 UNL1111111111 -0.0462 12 C 2.6519 2.4772 0.3042 C.3 1 UNL1111111111 -0.0803 13 C 4.2650 0.7501 1.0088 C.3 1 UNL1111111111 -0.2671 14 C 4.0496 2.2695 0.9188 C.3 1 UNL1111111111 -0.2815 15 C 0.7223 0.9471 -0.2676 C.3 1 UNL1111111111 0.3167 16 C 2.9189 -0.7329 -0.5108 C.2 1 UNL1111111111 -0.3214 17 C 1.9832 3.7534 0.8037 C.3 1 UNL1111111111 -0.4625 18 C -1.2808 -0.3430 -0.2247 C.3 1 UNL1111111111 0.2739 19 C 2.1109 -0.4659 -1.5573 C.2 1 UNL1111111111 0.2111 20 C -1.8204 -1.5174 0.6245 C.3 1 UNL1111111111 0.0318 21 C -3.3226 -1.7022 0.3727 C.3 1 UNL1111111111 0.0658 22 C -4.0718 -0.3588 0.4913 C.3 1 UNL1111111111 0.0708 23 C -3.4074 0.6975 -0.4119 C.3 1 UNL1111111111 0.0562 24 C 3.8471 -1.8476 -0.6257 C.2 1 UNL1111111111 0.6626 25 C -3.9971 2.1011 -0.2055 C.3 1 UNL1111111111 -0.0130 26 H 1.4316 1.3425 1.7242 H 1 UNL1111111111 0.1698 27 H 2.6588 -0.6248 1.6060 H 1 UNL1111111111 0.1556 28 H 2.7469 2.5195 -0.8075 H 1 UNL1111111111 0.1440 29 H 5.0189 0.4169 0.2757 H 1 UNL1111111111 0.1479 30 H 4.6631 0.4606 1.9951 H 1 UNL1111111111 0.1421 31 H 4.1181 2.7345 1.9163 H 1 UNL1111111111 0.1391 32 H 4.8273 2.7491 0.3028 H 1 UNL1111111111 0.1381 33 H 0.1007 1.8249 -0.5484 H 1 UNL1111111111 0.1613 34 H 1.8420 3.7437 1.8907 H 1 UNL1111111111 0.1488 35 H 2.5865 4.6364 0.5608 H 1 UNL1111111111 0.1515 36 H 0.9963 3.8964 0.3484 H 1 UNL1111111111 0.1465 37 H -1.1945 -0.5497 -1.3107 H 1 UNL1111111111 0.1400 38 H -1.5964 -1.3754 1.7060 H 1 UNL1111111111 0.1621 39 H 2.1301 -0.9367 -2.5430 H 1 UNL1111111111 0.1820 40 H -3.5117 -2.1996 -0.6071 H 1 UNL1111111111 0.1545 41 H -4.1330 -0.0316 1.5530 H 1 UNL1111111111 0.1508 42 H -3.4566 0.4041 -1.4852 H 1 UNL1111111111 0.1514 43 H -3.2534 2.7863 0.2525 H 1 UNL1111111111 0.1643 44 H -4.9182 2.0831 0.4027 H 1 UNL1111111111 0.1338 45 H -0.2545 -2.6797 0.2773 H 1 UNL1111111111 0.3386 46 H -3.3824 -3.3481 1.4621 H 1 UNL1111111111 0.3404 47 H -5.8137 -1.2791 0.4074 H 1 UNL1111111111 0.3422 48 H 5.0593 -2.9145 0.5012 H 1 UNL1111111111 0.3516 49 H -5.0289 2.2686 -1.8856 H 1 UNL1111111111 0.3151 @BOND 1 1 15 1 2 1 18 1 3 2 15 1 4 2 19 1 5 3 18 1 6 3 23 1 7 4 20 1 8 4 45 1 9 5 21 1 10 5 46 1 11 6 22 1 12 6 47 1 13 7 24 1 14 7 48 1 15 8 24 2 16 9 25 1 17 9 49 1 18 10 11 1 19 10 12 1 20 10 15 1 21 10 26 1 22 11 13 1 23 11 16 1 24 11 27 1 25 12 14 1 26 12 17 1 27 12 28 1 28 13 14 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 16 19 2 35 16 24 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 20 1 40 18 37 1 41 19 39 1 42 20 21 1 43 20 38 1 44 21 22 1 45 21 40 1 46 22 23 1 47 22 41 1 48 23 25 1 49 23 42 1 50 25 43 1 51 25 44 1