@MOLECULE 2-beta-d-glucopyranosyloxy-4,6-dihydroxyisovalerophenone 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8100 0.2712 0.5815 O.3 1 UNL1111111111 -0.4363 2 O 0.3218 0.8541 -1.2517 O.3 1 UNL1111111111 -0.3686 3 O -4.2919 1.0717 -1.2227 O.3 1 UNL1111111111 -0.5597 4 O -4.2423 0.6990 1.7065 O.3 1 UNL1111111111 -0.5406 5 O -1.8760 2.5686 -1.9531 O.3 1 UNL1111111111 -0.5420 6 O -0.3912 -0.5799 3.1411 O.3 1 UNL1111111111 -0.5577 7 O 0.7685 -1.9462 1.1251 O.2 1 UNL1111111111 -0.4832 8 O 3.7151 -1.4919 1.0238 O.3 1 UNL1111111111 -0.4437 9 O 4.3261 3.0971 -0.2606 O.3 1 UNL1111111111 -0.4553 10 C -3.2331 1.4161 -0.3510 C.3 1 UNL1111111111 0.0392 11 C -3.1837 0.4233 0.8242 C.3 1 UNL1111111111 0.0321 12 C -1.9793 1.3511 -1.2480 C.3 1 UNL1111111111 0.0684 13 C -1.8238 0.4875 1.5437 C.3 1 UNL1111111111 0.0193 14 C -0.7045 1.3041 -0.3828 C.3 1 UNL1111111111 0.2920 15 C -1.6515 -0.6831 2.5347 C.3 1 UNL1111111111 0.0003 16 C 1.5570 0.8480 -0.6413 C.ar 1 UNL1111111111 0.3675 17 C 2.0128 -0.3298 -0.0457 C.ar 1 UNL1111111111 -0.3836 18 C 0.8900 -2.2507 -1.2387 C.3 1 UNL1111111111 -0.3925 19 C -0.2314 -3.2952 -1.1057 C.3 1 UNL1111111111 -0.0326 20 C 1.1636 -1.5408 0.0585 C.2 1 UNL1111111111 0.5720 21 C 2.3300 2.0022 -0.7148 C.ar 1 UNL1111111111 -0.3891 22 C 3.3079 -0.3230 0.4886 C.ar 1 UNL1111111111 0.4094 23 C 3.6155 1.9526 -0.1644 C.ar 1 UNL1111111111 0.4020 24 C -1.5991 -2.6039 -1.0847 C.3 1 UNL1111111111 -0.4584 25 C -0.1579 -4.2903 -2.2697 C.3 1 UNL1111111111 -0.4600 26 C 4.1326 0.8050 0.4445 C.ar 1 UNL1111111111 -0.4984 27 H -3.4117 2.4582 0.0007 H 1 UNL1111111111 0.1415 28 H -3.4208 -0.6121 0.4772 H 1 UNL1111111111 0.1751 29 H -2.0273 0.4999 -1.9637 H 1 UNL1111111111 0.1648 30 H -1.6549 1.4591 2.0539 H 1 UNL1111111111 0.1373 31 H -0.4334 2.2700 0.0892 H 1 UNL1111111111 0.1411 32 H -1.7535 -1.6622 2.0317 H 1 UNL1111111111 0.1351 33 H -2.3774 -0.6043 3.3650 H 1 UNL1111111111 0.1448 34 H -5.1061 0.8835 -0.7048 H 1 UNL1111111111 0.3364 35 H -4.0972 1.5300 2.2040 H 1 UNL1111111111 0.3173 36 H -2.6311 2.6533 -2.5778 H 1 UNL1111111111 0.3348 37 H 0.2926 -0.9446 2.5207 H 1 UNL1111111111 0.3589 38 H 1.8309 -2.7330 -1.5778 H 1 UNL1111111111 0.1705 39 H 0.6357 -1.5124 -2.0289 H 1 UNL1111111111 0.1818 40 H -0.0927 -3.8495 -0.1429 H 1 UNL1111111111 0.1493 41 H 1.9574 2.9056 -1.1900 H 1 UNL1111111111 0.2035 42 H -1.8223 -2.1182 -2.0398 H 1 UNL1111111111 0.1415 43 H -2.4024 -3.3173 -0.8782 H 1 UNL1111111111 0.1400 44 H -1.6264 -1.8314 -0.3042 H 1 UNL1111111111 0.1569 45 H -0.2411 -3.7846 -3.2374 H 1 UNL1111111111 0.1440 46 H -0.9700 -5.0230 -2.2119 H 1 UNL1111111111 0.1432 47 H 0.7850 -4.8466 -2.2630 H 1 UNL1111111111 0.1401 48 H 5.1269 0.7896 0.8653 H 1 UNL1111111111 0.1748 49 H 4.6104 -1.4305 1.4447 H 1 UNL1111111111 0.3347 50 H 5.2251 3.0240 0.1468 H 1 UNL1111111111 0.3316 @BOND 1 1 13 1 2 1 14 1 3 2 14 1 4 2 16 1 5 3 10 1 6 3 34 1 7 4 11 1 8 4 35 1 9 5 12 1 10 5 36 1 11 6 15 1 12 6 37 1 13 7 20 2 14 8 22 1 15 8 49 1 16 9 23 1 17 9 50 1 18 10 11 1 19 10 12 1 20 10 27 1 21 11 13 1 22 11 28 1 23 12 14 1 24 12 29 1 25 13 15 1 26 13 30 1 27 14 31 1 28 15 32 1 29 15 33 1 30 16 17 ar 31 16 21 ar 32 17 20 1 33 17 22 ar 34 18 19 1 35 18 20 1 36 18 38 1 37 18 39 1 38 19 24 1 39 19 25 1 40 19 40 1 41 21 23 ar 42 21 41 1 43 22 26 ar 44 23 26 ar 45 24 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1