@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 -0.1122 0.0006 0.5943 O.3 1 UNL1111111111 -0.4157 2 O 0.9661 0.5315 -1.3820 O.2 1 UNL1111111111 -0.3857 3 O -2.0557 0.7490 -0.2267 O.3 1 UNL1111111111 -0.4971 4 O -1.2005 -2.6347 0.6405 O.3 1 UNL1111111111 -0.5312 5 O -4.0510 -2.4609 1.3347 O.3 1 UNL1111111111 -0.5397 6 O -4.3037 0.2642 1.3764 O.3 1 UNL1111111111 -0.5451 7 O 4.5059 -2.1474 0.2071 O.3 1 UNL1111111111 -0.5486 8 O 3.9415 -2.3532 -1.9345 O.2 1 UNL1111111111 -0.5385 9 O -4.7547 2.0114 -2.0630 O.3 1 UNL1111111111 -0.5330 10 C 1.8910 1.1557 0.8271 C.3 1 UNL1111111111 -0.2041 11 C 2.8932 -0.0225 0.7319 C.3 1 UNL1111111111 -0.0458 12 C 2.6974 2.4143 0.4373 C.3 1 UNL1111111111 -0.0806 13 C 4.2859 0.6143 0.9840 C.3 1 UNL1111111111 -0.2667 14 C 4.1054 2.1416 1.0027 C.3 1 UNL1111111111 -0.2816 15 C 0.6693 0.9787 -0.0617 C.3 1 UNL1111111111 0.3123 16 C 2.8407 -0.7048 -0.5955 C.2 1 UNL1111111111 -0.3087 17 C 2.0868 3.6948 0.9951 C.3 1 UNL1111111111 -0.4634 18 C -1.2499 -0.4230 -0.1048 C.3 1 UNL1111111111 0.3103 19 C 1.9354 -0.3834 -1.5408 C.2 1 UNL1111111111 0.2085 20 C -1.9428 -1.4514 0.8213 C.3 1 UNL1111111111 0.0374 21 C -3.3952 -1.6958 0.3546 C.3 1 UNL1111111111 0.0381 22 C -4.1374 -0.3653 0.1252 C.3 1 UNL1111111111 0.0429 23 C -3.3227 0.5332 -0.8199 C.3 1 UNL1111111111 0.0320 24 C 3.7748 -1.7824 -0.8820 C.2 1 UNL1111111111 0.6672 25 C -3.9272 1.9460 -0.9272 C.3 1 UNL1111111111 -0.0207 26 H 1.5462 1.2438 1.8872 H 1 UNL1111111111 0.1699 27 H 2.6648 -0.7731 1.5255 H 1 UNL1111111111 0.1611 28 H 2.7571 2.4843 -0.6749 H 1 UNL1111111111 0.1426 29 H 5.0079 0.3125 0.2067 H 1 UNL1111111111 0.1494 30 H 4.7073 0.2491 1.9348 H 1 UNL1111111111 0.1423 31 H 4.1991 2.5325 2.0304 H 1 UNL1111111111 0.1383 32 H 4.8796 2.6508 0.4090 H 1 UNL1111111111 0.1369 33 H 0.0750 1.8953 -0.2683 H 1 UNL1111111111 0.1515 34 H 1.9911 3.6611 2.0868 H 1 UNL1111111111 0.1497 35 H 1.0879 3.8788 0.5847 H 1 UNL1111111111 0.1427 36 H 2.7075 4.5653 0.7503 H 1 UNL1111111111 0.1506 37 H -0.9933 -0.8127 -1.1107 H 1 UNL1111111111 0.1432 38 H -1.8904 -1.1449 1.8853 H 1 UNL1111111111 0.1502 39 H 1.8684 -0.7818 -2.5560 H 1 UNL1111111111 0.1807 40 H -3.4175 -2.3539 -0.5428 H 1 UNL1111111111 0.1642 41 H -5.1809 -0.5235 -0.2282 H 1 UNL1111111111 0.1738 42 H -3.1970 0.0788 -1.8271 H 1 UNL1111111111 0.1398 43 H -3.1380 2.7188 -0.9687 H 1 UNL1111111111 0.1369 44 H -4.6212 2.1774 -0.0935 H 1 UNL1111111111 0.1685 45 H -1.6103 -3.3639 1.1590 H 1 UNL1111111111 0.3338 46 H -4.4211 -1.8711 2.0342 H 1 UNL1111111111 0.3367 47 H -3.4596 0.6964 1.6494 H 1 UNL1111111111 0.3330 48 H 5.1124 -2.9071 0.0204 H 1 UNL1111111111 0.3507 49 H -4.2275 2.0146 -2.8829 H 1 UNL1111111111 0.3111 @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