@MOLECULE (3r,4as,5r,6s)-3-[(4s)-4-hydroxy-8-(4-hydroxyphenyl)-2,6-dioxooctyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1h,3h-pyrano[3,4-c]pyran-6-yl beta-d-glucopyranoside 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0130 -0.3142 -0.3708 O.3 1 UNL11 -0.4031 2 O -3.1878 -2.1550 1.0024 O.2 1 UNL11 -0.3868 3 O 1.6232 -2.2197 1.2374 O.3 1 UNL11 -0.4157 4 O -5.2478 -0.0196 -0.4037 O.3 1 UNL11 -0.4752 5 O -2.5936 2.3535 0.3868 O.3 1 UNL11 -0.5010 6 O -4.8934 2.4688 1.8829 O.3 1 UNL11 -0.5608 7 O -6.4632 2.4638 -1.3873 O.3 1 UNL11 -0.5283 8 O 0.4431 -2.1774 3.0532 O.2 1 UNL11 -0.4784 9 O -8.4387 -0.7236 -0.0627 O.3 1 UNL11 -0.5521 10 O 4.6927 -2.8433 1.0830 O.2 1 UNL11 -0.3890 11 O 7.0215 -1.2502 -0.2117 O.3 1 UNL11 -0.5600 12 O 7.2240 1.5359 0.2678 O.2 1 UNL11 -0.4804 13 O 0.5836 1.2007 0.9269 O.3 1 UNL11 -0.4718 14 C -0.6888 -1.8462 -0.4126 C.3 1 UNL11 -0.0553 15 C -1.9875 -2.2782 -1.1336 C.3 1 UNL11 -0.2007 16 C 0.5139 -2.6333 -0.9402 C.3 1 UNL11 -0.3530 17 C -3.1827 -1.7051 -0.3563 C.3 1 UNL11 0.3108 18 C 1.7751 -2.2304 -0.1795 C.3 1 UNL11 0.1633 19 C -0.8127 -2.1012 1.0522 C.2 1 UNL11 -0.3719 20 C -4.0557 0.4049 0.2450 C.3 1 UNL11 0.2766 21 C -3.8083 1.8872 -0.1064 C.3 1 UNL11 0.0830 22 C -4.9860 2.6863 0.4876 C.3 1 UNL11 0.0375 23 C -6.3388 2.1386 -0.0178 C.3 1 UNL11 0.0338 24 C -6.4248 0.5983 0.0806 C.3 1 UNL11 0.0833 25 C 2.8980 -3.2519 -0.4152 C.3 1 UNL11 -0.4355 26 C -2.0113 -1.7618 -2.5378 C.2 1 UNL11 -0.1164 27 C -2.0144 -2.2240 1.6498 C.2 1 UNL11 0.2272 28 C 0.4084 -2.1846 1.8438 C.2 1 UNL11 0.6215 29 C -7.5290 0.0309 -0.8313 C.3 1 UNL11 -0.0106 30 C 4.2246 -2.6479 -0.0037 C.2 1 UNL11 0.4759 31 C -2.0024 -2.5628 -3.5999 C.2 1 UNL11 -0.3314 32 C 4.9094 -1.8139 -1.0580 C.3 1 UNL11 -0.4285 33 C 5.7444 -0.6921 -0.4286 C.3 1 UNL11 0.2163 34 C 5.8962 0.4976 -1.4005 C.3 1 UNL11 -0.4692 35 C 6.5231 1.6735 -0.7041 C.2 1 UNL11 0.5091 36 C 6.2353 3.0380 -1.2836 C.3 1 UNL11 -0.3817 37 C 5.3953 3.8380 -0.2752 C.3 1 UNL11 -0.2540 38 C 4.1213 3.1212 0.0561 C.ar 1 UNL11 -0.0808 39 C 2.9795 3.3129 -0.7286 C.ar 1 UNL11 -0.1170 40 C 4.0789 2.2585 1.1547 C.ar 1 UNL11 -0.0980 41 C 1.7944 2.6565 -0.4214 C.ar 1 UNL11 -0.2431 42 C 2.9081 1.5783 1.4738 C.ar 1 UNL11 -0.2885 43 C 1.7771 1.7988 0.6852 C.ar 1 UNL11 0.2851 44 H -0.5330 -0.7430 -0.5806 H 1 UNL11 0.1823 45 H -2.0681 -3.3941 -1.1120 H 1 UNL11 0.1645 46 H 0.6446 -2.4560 -2.0248 H 1 UNL11 0.1600 47 H 0.3278 -3.7201 -0.8316 H 1 UNL11 0.1595 48 H -4.1856 -2.0244 -0.7075 H 1 UNL11 0.1574 49 H 2.0907 -1.1854 -0.4162 H 1 UNL11 0.1415 50 H -4.1008 0.1769 1.3285 H 1 UNL11 0.1414 51 H -3.7236 2.0317 -1.2100 H 1 UNL11 0.1800 52 H -4.8763 3.7722 0.2742 H 1 UNL11 0.1359 53 H -7.1861 2.5938 0.5471 H 1 UNL11 0.1279 54 H -6.5780 0.2924 1.1417 H 1 UNL11 0.1513 55 H 2.7039 -4.1572 0.2044 H 1 UNL11 0.1931 56 H 2.9170 -3.5947 -1.4633 H 1 UNL11 0.1622 57 H -2.0354 -0.6711 -2.6215 H 1 UNL11 0.1669 58 H -2.2132 -2.4303 2.7035 H 1 UNL11 0.1834 59 H -8.1587 0.8292 -1.2733 H 1 UNL11 0.1600 60 H -7.0892 -0.5843 -1.6365 H 1 UNL11 0.1421 61 H -2.5508 2.2628 1.3690 H 1 UNL11 0.3285 62 H -5.5005 3.0562 2.3744 H 1 UNL11 0.3250 63 H -2.0152 -2.2051 -4.6178 H 1 UNL11 0.1485 64 H -1.9859 -3.6416 -3.5469 H 1 UNL11 0.1446 65 H 4.1858 -1.4077 -1.7862 H 1 UNL11 0.1583 66 H 5.5863 -2.4865 -1.6356 H 1 UNL11 0.1927 67 H -6.5993 3.4286 -1.5018 H 1 UNL11 0.3120 68 H 5.3200 -0.3592 0.5477 H 1 UNL11 0.1419 69 H -8.1871 -1.6759 -0.0459 H 1 UNL11 0.3186 70 H 6.5470 0.1930 -2.2480 H 1 UNL11 0.1857 71 H 4.9190 0.7725 -1.8361 H 1 UNL11 0.1724 72 H 7.5754 -0.6107 0.2982 H 1 UNL11 0.3407 73 H 7.1919 3.5645 -1.4807 H 1 UNL11 0.1700 74 H 5.7135 2.9750 -2.2558 H 1 UNL11 0.1557 75 H 5.9953 4.0140 0.6456 H 1 UNL11 0.1649 76 H 5.1865 4.8483 -0.6802 H 1 UNL11 0.1476 77 H 3.0170 3.9880 -1.5814 H 1 UNL11 0.1441 78 H 4.9729 2.1130 1.7650 H 1 UNL11 0.1662 79 H 0.8887 2.8013 -1.0060 H 1 UNL11 0.1746 80 H 2.8746 0.8968 2.3230 H 1 UNL11 0.1787 81 H 0.6422 0.5098 1.6346 H 1 UNL11 0.3349 @BOND 1 1 17 1 2 1 20 1 3 2 17 1 4 2 27 1 5 3 18 1 6 3 28 1 7 4 20 1 8 4 24 1 9 5 21 1 10 5 61 1 11 6 22 1 12 6 62 1 13 7 23 1 14 7 67 1 15 8 28 2 16 9 29 1 17 9 69 1 18 10 30 2 19 11 33 1 20 11 72 1 21 12 35 2 22 13 43 1 23 13 81 1 24 14 15 1 25 14 16 1 26 14 19 1 27 14 44 1 28 15 17 1 29 15 26 1 30 15 45 1 31 16 18 1 32 16 46 1 33 16 47 1 34 17 48 1 35 18 25 1 36 18 49 1 37 19 27 2 38 19 28 1 39 20 21 1 40 20 50 1 41 21 22 1 42 21 51 1 43 22 23 1 44 22 52 1 45 23 24 1 46 23 53 1 47 24 29 1 48 24 54 1 49 25 30 1 50 25 55 1 51 25 56 1 52 26 31 2 53 26 57 1 54 27 58 1 55 29 59 1 56 29 60 1 57 30 32 1 58 31 63 1 59 31 64 1 60 32 33 1 61 32 65 1 62 32 66 1 63 33 34 1 64 33 68 1 65 34 35 1 66 34 70 1 67 34 71 1 68 35 36 1 69 36 37 1 70 36 73 1 71 36 74 1 72 37 38 1 73 37 75 1 74 37 76 1 75 38 39 ar 76 38 40 ar 77 39 41 ar 78 39 77 1 79 40 42 ar 80 40 78 1 81 41 43 ar 82 41 79 1 83 42 43 ar 84 42 80 1