@MOLECULE beta-d-fructofuranosyl 3-o-octanoyl-alpha-d-glucopyranoside 68 69 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7933 -0.8888 0.2628 C.2 1 UNL1111111111 0.6308 2 C -4.1200 -0.9186 -0.4279 C.3 1 UNL1111111111 -0.3494 3 C -5.1296 -0.0590 0.3402 C.3 1 UNL1111111111 -0.2532 4 C -6.5170 -0.1770 -0.3003 C.3 1 UNL1111111111 -0.2689 5 C -7.5420 0.6741 0.4602 C.3 1 UNL1111111111 -0.2720 6 C -8.9358 0.5026 -0.1566 C.3 1 UNL1111111111 -0.2756 7 C -9.9858 1.3145 0.6129 C.3 1 UNL1111111111 -0.2511 8 C 5.3000 0.8319 -0.1087 C.3 1 UNL1111111111 0.0582 9 C 5.2150 1.5363 1.2596 C.3 1 UNL1111111111 0.0581 10 C 3.6852 1.6117 1.5298 C.3 1 UNL1111111111 0.0472 11 C 3.0841 1.5759 0.0969 C.3 1 UNL1111111111 0.3540 12 O 4.0907 1.1501 -0.7963 O.3 1 UNL1111111111 -0.4470 13 O 5.7063 2.8391 1.0537 O.3 1 UNL1111111111 -0.5465 14 C 5.4116 -0.6898 0.0934 C.3 1 UNL1111111111 -0.0521 15 O 4.8756 -1.4031 -0.9949 O.3 1 UNL1111111111 -0.5516 16 C 2.5813 2.9560 -0.3621 C.3 1 UNL1111111111 -0.0571 17 O 1.9944 2.8685 -1.6395 O.3 1 UNL1111111111 -0.5523 18 O 3.3519 0.5176 2.3363 O.3 1 UNL1111111111 -0.5300 19 C 1.7443 0.0413 -1.1694 C.3 1 UNL1111111111 0.2908 20 C 0.2090 0.1113 -1.3303 C.3 1 UNL1111111111 0.0710 21 C -0.4622 -0.7012 -0.2121 C.3 1 UNL1111111111 0.0394 22 C 0.1411 -2.1127 -0.1017 C.3 1 UNL1111111111 0.0658 23 C 1.6829 -2.0575 -0.0335 C.3 1 UNL1111111111 0.0434 24 O -0.2526 1.4312 -1.2254 O.3 1 UNL1111111111 -0.5446 25 O -1.8066 -0.8573 -0.6683 O.3 1 UNL1111111111 -0.4281 26 O -0.2473 -2.7630 1.0842 O.3 1 UNL1111111111 -0.5622 27 O 2.1847 -1.2844 -1.1244 O.3 1 UNL1111111111 -0.4653 28 O 2.0276 0.6510 0.0764 O.3 1 UNL1111111111 -0.4902 29 C 2.3114 -3.4448 -0.2404 C.3 1 UNL1111111111 -0.0058 30 O 3.6340 -3.4560 0.2278 O.3 1 UNL1111111111 -0.5785 31 C -11.3790 1.0907 0.0236 C.3 1 UNL1111111111 -0.4402 32 O -2.5593 -0.9148 1.4455 O.2 1 UNL1111111111 -0.5364 33 H -4.4699 -1.9722 -0.4906 H 1 UNL1111111111 0.1779 34 H -4.0295 -0.5686 -1.4798 H 1 UNL1111111111 0.1819 35 H -4.8010 0.9987 0.3537 H 1 UNL1111111111 0.1494 36 H -5.1668 -0.3739 1.4035 H 1 UNL1111111111 0.1594 37 H -6.8421 -1.2349 -0.3086 H 1 UNL1111111111 0.1375 38 H -6.4779 0.1390 -1.3600 H 1 UNL1111111111 0.1381 39 H -7.2454 1.7392 0.4413 H 1 UNL1111111111 0.1388 40 H -7.5616 0.3835 1.5274 H 1 UNL1111111111 0.1397 41 H -9.2185 -0.5670 -0.1602 H 1 UNL1111111111 0.1365 42 H -8.9232 0.8150 -1.2174 H 1 UNL1111111111 0.1358 43 H -9.7299 2.3903 0.5835 H 1 UNL1111111111 0.1343 44 H -9.9779 1.0296 1.6819 H 1 UNL1111111111 0.1349 45 H 6.0851 1.2431 -0.7781 H 1 UNL1111111111 0.1733 46 H 5.7674 1.0280 2.0719 H 1 UNL1111111111 0.1529 47 H 3.3912 2.5113 2.1063 H 1 UNL1111111111 0.1579 48 H 5.9271 3.2714 1.9040 H 1 UNL1111111111 0.3244 49 H 4.8998 -1.0256 1.0190 H 1 UNL1111111111 0.1432 50 H 6.4695 -1.0137 0.1207 H 1 UNL1111111111 0.1518 51 H 3.9314 -1.1411 -1.1465 H 1 UNL1111111111 0.3524 52 H 3.4039 3.6957 -0.3682 H 1 UNL1111111111 0.1518 53 H 1.7447 3.3094 0.2770 H 1 UNL1111111111 0.1689 54 H 2.6800 2.7008 -2.3262 H 1 UNL1111111111 0.3383 55 H 2.7315 -0.0921 1.8675 H 1 UNL1111111111 0.3457 56 H 2.3092 0.4753 -2.0228 H 1 UNL1111111111 0.1578 57 H -0.1025 -0.2567 -2.3378 H 1 UNL1111111111 0.1606 58 H -0.4387 -0.1443 0.7540 H 1 UNL1111111111 0.1782 59 H -0.2152 -2.7632 -0.9345 H 1 UNL1111111111 0.1582 60 H 2.0254 -1.6088 0.9241 H 1 UNL1111111111 0.1474 61 H 0.4796 2.0729 -1.3555 H 1 UNL1111111111 0.3496 62 H -0.9259 -2.2500 1.5819 H 1 UNL1111111111 0.3519 63 H 1.7995 -4.2008 0.3928 H 1 UNL1111111111 0.1691 64 H 2.2883 -3.7528 -1.3014 H 1 UNL1111111111 0.1297 65 H 4.1929 -2.8199 -0.2785 H 1 UNL1111111111 0.3464 66 H -12.1328 1.6889 0.5471 H 1 UNL1111111111 0.1412 67 H -11.4155 1.3689 -1.0354 H 1 UNL1111111111 0.1423 68 H -11.6811 0.0404 0.0990 H 1 UNL1111111111 0.1424 @BOND 1 1 2 1 2 1 25 1 3 1 32 2 4 2 3 1 5 2 33 1 6 2 34 1 7 3 4 1 8 3 35 1 9 3 36 1 10 4 5 1 11 4 37 1 12 4 38 1 13 5 6 1 14 5 39 1 15 5 40 1 16 6 7 1 17 6 41 1 18 6 42 1 19 7 31 1 20 7 43 1 21 7 44 1 22 8 9 1 23 8 12 1 24 8 14 1 25 8 45 1 26 9 10 1 27 9 13 1 28 9 46 1 29 10 11 1 30 10 18 1 31 10 47 1 32 11 12 1 33 11 16 1 34 11 28 1 35 13 48 1 36 14 15 1 37 14 49 1 38 14 50 1 39 15 51 1 40 16 17 1 41 16 52 1 42 16 53 1 43 17 54 1 44 18 55 1 45 19 20 1 46 19 27 1 47 19 28 1 48 19 56 1 49 20 21 1 50 20 24 1 51 20 57 1 52 21 22 1 53 21 25 1 54 21 58 1 55 22 23 1 56 22 26 1 57 22 59 1 58 23 27 1 59 23 29 1 60 23 60 1 61 24 61 1 62 26 62 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 65 1 67 31 66 1 68 31 67 1 69 31 68 1