@MOLECULE 1,3,4,6-tetra-o-sulfo-beta-d-fructofuranosyl 2,3,4,6-tetra-o-sulfo-alpha-d-glucopyranoside 77 78 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2286 -0.1737 -1.6811 C.3 1 UNL1111111111 0.2937 2 C -2.6845 -0.4803 -1.2048 C.3 1 UNL1111111111 0.0740 3 C -2.6289 -1.1465 0.1963 C.3 1 UNL1111111111 0.1525 4 C -1.7670 -2.4317 0.0691 C.3 1 UNL1111111111 0.1027 5 C -0.3689 -2.0336 -0.4646 C.3 1 UNL1111111111 0.0184 6 C 0.5116 -3.2439 -0.7842 C.3 1 UNL1111111111 0.0512 7 C 0.6158 2.2088 -2.0053 C.3 1 UNL1111111111 -0.0182 8 C 0.3838 1.3954 -0.7121 C.3 1 UNL1111111111 0.3802 9 C 0.3553 2.3354 0.5600 C.3 1 UNL1111111111 0.0961 10 C 1.5468 1.8349 1.4152 C.3 1 UNL1111111111 0.1016 11 C 2.3416 0.9099 0.4728 C.3 1 UNL1111111111 0.0323 12 C 2.9018 -0.3319 1.1643 C.3 1 UNL1111111111 0.0106 13 O -0.8129 0.6969 -0.6678 O.3 1 UNL1111111111 -0.4545 14 O -3.3570 0.7256 -0.9565 O.3 1 UNL1111111111 -0.6816 15 O -4.1884 2.9291 -1.5690 O.2 1 UNL1111111111 -0.8780 16 O -3.3438 1.3724 -3.3649 O.2 1 UNL1111111111 -0.9237 17 O -5.4811 0.8736 -2.3313 O.3 1 UNL1111111111 -0.7847 18 O -3.9268 -1.5631 0.4727 O.3 1 UNL1111111111 -0.7268 19 O -6.1208 -1.4673 1.6005 O.2 1 UNL1111111111 -0.8337 20 O -4.0297 -0.9197 2.8929 O.2 1 UNL1111111111 -0.9008 21 O -4.8987 0.6702 1.2060 O.3 1 UNL1111111111 -0.8467 22 O -1.5354 -2.8942 1.3766 O.3 1 UNL1111111111 -0.6940 23 O -1.4195 -4.6745 3.1044 O.2 1 UNL1111111111 -0.8035 24 O -3.5141 -4.4998 1.7140 O.2 1 UNL1111111111 -0.8526 25 O -1.4518 -5.2315 0.6373 O.3 1 UNL1111111111 -0.8745 26 O -0.5228 -1.3782 -1.7101 O.3 1 UNL1111111111 -0.4503 27 O 1.8456 -2.7794 -0.6718 O.3 1 UNL1111111111 -0.7367 28 O 4.1718 -3.1506 -1.2412 O.2 1 UNL1111111111 -0.8855 29 O 2.8986 -1.4664 -2.5983 O.2 1 UNL1111111111 -0.9376 30 O 2.3676 -3.8068 -2.9021 O.3 1 UNL1111111111 -0.8377 31 O 1.4404 0.4748 -0.5401 O.3 1 UNL1111111111 -0.4330 32 O 4.1211 -0.5731 0.4900 O.3 1 UNL1111111111 -0.7524 33 O 6.6205 -0.7621 0.5374 O.2 1 UNL1111111111 -0.8502 34 O 5.3334 -0.6101 2.6645 O.2 1 UNL1111111111 -0.9194 35 O 5.1539 -2.6725 1.2199 O.3 1 UNL1111111111 -0.8277 36 O 2.3620 2.9458 1.6763 O.3 1 UNL1111111111 -0.7164 37 O 3.9506 4.1834 3.1361 O.2 1 UNL1111111111 -0.8552 38 O 1.7952 3.2974 4.1060 O.2 1 UNL1111111111 -0.8296 39 O 3.5764 1.7279 3.4531 O.3 1 UNL1111111111 -0.8660 40 O 0.6366 1.2980 -3.0719 O.3 1 UNL1111111111 -0.7425 41 O 0.9146 0.9310 -5.5181 O.2 1 UNL1111111111 -0.8574 42 O 1.8571 2.9971 -4.4258 O.2 1 UNL1111111111 -0.8780 43 O 2.9133 0.8042 -4.0258 O.3 1 UNL1111111111 -0.8293 44 O -0.7855 2.0816 1.3227 O.3 1 UNL1111111111 -0.7037 45 O -3.1267 2.5259 2.0042 O.2 1 UNL1111111111 -0.9364 46 O -1.3852 4.3337 2.2561 O.2 1 UNL1111111111 -0.8302 47 O -2.1684 3.6933 0.0157 O.3 1 UNL1111111111 -0.8802 48 S -4.0467 1.6137 -2.1440 S.O2 1 UNL1111111111 2.5999 49 S -4.8331 -0.8627 1.7069 S.O2 1 UNL1111111111 2.5855 50 S -2.1051 -4.3610 1.8954 S.O2 1 UNL1111111111 2.5428 51 S 2.9561 -2.6868 -1.8558 S.O2 1 UNL1111111111 2.6738 52 S 1.5689 1.5937 -4.4283 S.O2 1 UNL1111111111 2.5612 53 S -1.9587 3.2382 1.5480 S.O2 1 UNL1111111111 2.6209 54 S 2.9184 3.2044 3.2302 S.O2 1 UNL1111111111 2.5565 55 S 5.4683 -1.0882 1.3136 S.O2 1 UNL1111111111 2.5805 56 H -1.1192 0.2315 -2.7123 H 1 UNL1111111111 0.2002 57 H -3.2321 -1.1117 -1.9380 H 1 UNL1111111111 0.1471 58 H -2.2147 -0.4575 0.9726 H 1 UNL1111111111 0.1827 59 H -2.2729 -3.1876 -0.5709 H 1 UNL1111111111 0.1511 60 H 0.1542 -1.3491 0.2571 H 1 UNL1111111111 0.1857 61 H 0.2924 -3.6836 -1.7776 H 1 UNL1111111111 0.1447 62 H 0.4535 -4.0274 0.0086 H 1 UNL1111111111 0.1868 63 H -0.2275 2.9131 -2.1832 H 1 UNL1111111111 0.1619 64 H 1.5713 2.7717 -1.9301 H 1 UNL1111111111 0.1512 65 H 0.4618 3.4093 0.2841 H 1 UNL1111111111 0.1760 66 H 1.1800 1.3367 2.3431 H 1 UNL1111111111 0.1751 67 H 3.1613 1.4659 -0.0544 H 1 UNL1111111111 0.1864 68 H 3.0537 -0.1697 2.2543 H 1 UNL1111111111 0.1756 69 H 2.2651 -1.2243 1.0098 H 1 UNL1111111111 0.1507 70 H -5.6180 0.4044 -3.1761 H 1 UNL1111111111 0.3973 71 H -4.2468 1.3338 1.5602 H 1 UNL1111111111 0.4472 72 H -2.0168 -5.8976 0.2248 H 1 UNL1111111111 0.3966 73 H 2.1257 -3.4810 -3.7915 H 1 UNL1111111111 0.4074 74 H 4.8405 -2.9941 0.3285 H 1 UNL1111111111 0.4373 75 H 4.5369 1.5503 3.3915 H 1 UNL1111111111 0.4352 76 H 2.8667 -0.0074 -3.4645 H 1 UNL1111111111 0.4463 77 H -3.0000 3.4606 -0.4839 H 1 UNL1111111111 0.4519 @BOND 1 1 2 1 2 1 13 1 3 1 26 1 4 1 56 1 5 2 3 1 6 2 14 1 7 2 57 1 8 3 4 1 9 3 18 1 10 3 58 1 11 4 5 1 12 4 22 1 13 4 59 1 14 5 6 1 15 5 26 1 16 5 60 1 17 6 27 1 18 6 61 1 19 6 62 1 20 7 8 1 21 7 40 1 22 7 63 1 23 7 64 1 24 8 9 1 25 8 13 1 26 8 31 1 27 9 10 1 28 9 44 1 29 9 65 1 30 10 11 1 31 10 36 1 32 10 66 1 33 11 12 1 34 11 31 1 35 11 67 1 36 12 32 1 37 12 68 1 38 12 69 1 39 14 48 1 40 15 48 2 41 16 48 2 42 17 48 1 43 17 70 1 44 18 49 1 45 19 49 2 46 20 49 2 47 21 49 1 48 21 71 1 49 22 50 1 50 23 50 2 51 24 50 2 52 25 50 1 53 25 72 1 54 27 51 1 55 28 51 2 56 29 51 2 57 30 51 1 58 30 73 1 59 32 55 1 60 33 55 2 61 34 55 2 62 35 55 1 63 35 74 1 64 36 54 1 65 37 54 2 66 38 54 2 67 39 54 1 68 39 75 1 69 40 52 1 70 41 52 2 71 42 52 2 72 43 52 1 73 43 76 1 74 44 53 1 75 45 53 2 76 46 53 2 77 47 53 1 78 47 77 1