@MOLECULE 4,6-dideoxy-4-{[(1s,4r,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose 87 90 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.1960 0.8815 -0.5781 C.3 1 UNL1 -0.0268 2 C 2.3280 0.7141 -1.8523 C.3 1 UNL1 0.1079 3 C -1.2102 1.7727 0.3959 C.3 1 UNL1 0.0582 4 C 2.3321 1.3942 0.6019 C.3 1 UNL1 0.1088 5 C 1.4345 1.9425 -2.1090 C.3 1 UNL1 0.0209 6 C 0.7303 2.4257 -0.8261 C.3 1 UNL1 0.2717 7 C -2.3452 2.5001 -0.3524 C.3 1 UNL1 0.0641 8 C -1.7468 0.4260 0.9174 C.3 1 UNL1 0.0339 9 C 5.1496 -0.6379 -0.6215 C.3 1 UNL1 -0.0018 10 C -3.6186 2.5943 0.5098 C.3 1 UNL1 0.0303 11 C -3.9678 1.2467 1.1785 C.3 1 UNL1 0.2738 12 C 5.4915 -2.1203 -0.3152 C.3 1 UNL1 0.1319 13 C -5.0813 -0.7573 0.5114 C.3 1 UNL1 0.0517 14 C 6.9806 -2.3916 -0.6077 C.3 1 UNL1 0.0512 15 C -6.5430 -0.4188 0.8589 C.3 1 UNL1 0.0662 16 C -5.0112 -1.6342 -0.7578 C.3 1 UNL1 0.0691 17 C 7.9161 -1.4336 0.1729 C.3 1 UNL1 0.1060 18 C -7.4248 -1.6798 0.8717 C.3 1 UNL1 0.0319 19 C -7.2012 -2.5109 -0.4078 C.3 1 UNL1 0.3117 20 C -0.7560 -0.3273 1.8120 C.3 1 UNL1 -0.0150 21 C -3.6154 -2.2304 -0.9756 C.3 1 UNL1 -0.0182 22 C 8.2419 0.8674 1.1834 C.3 1 UNL1 -0.0001 23 C 3.1806 1.8459 1.7862 C.3 1 UNL1 -0.4733 24 H 3.5591 -0.7528 0.6924 H 1 UNL1 0.2815 25 H 2.8044 0.5311 -3.7603 H 1 UNL1 0.3258 26 H -0.2602 1.1294 -2.7231 H 1 UNL1 0.3327 27 H -2.5751 4.3664 -0.9642 H 1 UNL1 0.3375 28 H -5.0781 2.2972 -0.7932 H 1 UNL1 0.3353 29 H 5.9690 -2.1585 1.6105 H 1 UNL1 0.3386 30 H 7.9788 -2.5104 -2.3160 H 1 UNL1 0.3173 31 H -7.4039 0.1921 2.5335 H 1 UNL1 0.3404 32 H 8.3201 -1.4509 2.1142 H 1 UNL1 0.3544 33 H -2.1756 -1.5215 2.4722 H 1 UNL1 0.3202 34 H -9.1199 -0.9611 0.1477 H 1 UNL1 0.3386 35 H -7.4663 -2.0844 -2.3307 H 1 UNL1 0.3522 36 H -3.1113 -3.1089 -2.6862 H 1 UNL1 0.3198 37 H 9.1383 0.6743 2.9572 H 1 UNL1 0.3221 38 O 3.2722 0.6514 -2.9074 O.3 1 UNL1 -0.5598 39 O 0.4972 1.6258 -3.1093 O.3 1 UNL1 -0.5429 40 O -1.8640 3.8109 -0.5724 O.3 1 UNL1 -0.5660 41 O -4.6744 3.0481 -0.2983 O.3 1 UNL1 -0.5385 42 O 5.2136 -2.4138 1.0319 O.3 1 UNL1 -0.5583 43 O 7.1274 -2.1556 -1.9921 O.3 1 UNL1 -0.5436 44 O -6.4938 0.1083 2.1706 O.3 1 UNL1 -0.5714 45 O 8.1491 -2.1112 1.3990 O.3 1 UNL1 -0.5862 46 O -1.2725 -1.6102 2.0993 O.3 1 UNL1 -0.5382 47 O -8.7695 -1.3040 1.0041 O.3 1 UNL1 -0.5370 48 O -7.7161 -1.7267 -1.4536 O.3 1 UNL1 -0.6108 49 O -3.4152 -2.2343 -2.3748 O.3 1 UNL1 -0.5464 50 O 8.3431 0.3314 2.5051 O.3 1 UNL1 -0.5649 51 O -0.2083 1.4069 -0.5344 O.3 1 UNL1 -0.4717 52 O -4.4197 0.4340 0.1164 O.3 1 UNL1 -0.4706 53 C 7.3379 -0.0733 0.4413 C.2 1 UNL1 -0.1425 54 O 1.6367 2.5749 0.2236 O.3 1 UNL1 -0.4369 55 O -2.8456 0.6752 1.7845 O.3 1 UNL1 -0.4493 56 O -5.8434 -2.7757 -0.5985 O.3 1 UNL1 -0.4522 57 C 6.0950 0.2797 0.1041 C.2 1 UNL1 -0.1439 58 N 3.7341 -0.4541 -0.2666 N.3 1 UNL1 -0.5562 59 H 3.9959 1.6293 -0.8129 H 1 UNL1 0.1524 60 H 1.7436 -0.2311 -1.8296 H 1 UNL1 0.1516 61 H -0.7811 2.4068 1.2016 H 1 UNL1 0.1620 62 H 1.5839 0.6243 0.9008 H 1 UNL1 0.1354 63 H 2.0275 2.7733 -2.5628 H 1 UNL1 0.1668 64 H 0.2548 3.4308 -0.9071 H 1 UNL1 0.1750 65 H -2.5491 2.0281 -1.3396 H 1 UNL1 0.1505 66 H -2.0805 -0.2208 0.0684 H 1 UNL1 0.1588 67 H 5.2536 -0.4675 -1.7373 H 1 UNL1 0.2007 68 H -3.5152 3.3963 1.2804 H 1 UNL1 0.1711 69 H -4.7042 1.3179 2.0108 H 1 UNL1 0.1788 70 H 4.8181 -2.8046 -0.8805 H 1 UNL1 0.1697 71 H -4.5618 -1.2177 1.3795 H 1 UNL1 0.1575 72 H 7.2382 -3.4488 -0.3681 H 1 UNL1 0.1509 73 H -6.9522 0.3648 0.1817 H 1 UNL1 0.1519 74 H -5.3371 -1.0598 -1.6582 H 1 UNL1 0.1694 75 H 2.5447 2.2008 2.6084 H 1 UNL1 0.1632 76 H 3.8072 1.0343 2.1723 H 1 UNL1 0.1575 77 H 3.8343 2.6838 1.5130 H 1 UNL1 0.1589 78 H 5.6994 1.2700 0.3339 H 1 UNL1 0.1529 79 H 8.9000 -1.3556 -0.3480 H 1 UNL1 0.1313 80 H 0.1938 -0.5391 1.2804 H 1 UNL1 0.1606 81 H -0.5595 0.2046 2.7595 H 1 UNL1 0.1319 82 H -7.2359 -2.2946 1.7849 H 1 UNL1 0.1721 83 H -7.6723 -3.5162 -0.4057 H 1 UNL1 0.1454 84 H -2.8197 -1.5769 -0.5598 H 1 UNL1 0.1510 85 H -3.5298 -3.2430 -0.5491 H 1 UNL1 0.1365 86 H 7.8198 1.8872 1.2791 H 1 UNL1 0.1312 87 H 9.2466 0.9282 0.7268 H 1 UNL1 0.1220 @BOND 1 25 38 1 2 39 26 1 3 39 5 1 4 38 2 1 5 36 49 1 6 63 5 1 7 49 21 1 8 35 48 1 9 30 43 1 10 5 2 1 11 5 6 1 12 43 14 1 13 2 60 1 14 2 1 1 15 67 9 1 16 74 16 1 17 48 19 1 18 65 7 1 19 21 16 1 20 21 84 1 21 21 85 1 22 27 40 1 23 64 6 1 24 70 12 1 25 6 51 1 26 6 54 1 27 59 1 1 28 28 41 1 29 16 56 1 30 16 13 1 31 9 12 1 32 9 58 1 33 9 57 1 34 14 72 1 35 14 12 1 36 14 17 1 37 56 19 1 38 1 58 1 39 1 4 1 40 40 7 1 41 51 3 1 42 19 83 1 43 19 18 1 44 7 3 1 45 7 10 1 46 79 17 1 47 12 42 1 48 41 10 1 49 58 24 1 50 66 8 1 51 57 78 1 52 57 53 2 53 52 13 1 54 52 11 1 55 34 47 1 56 17 53 1 57 17 45 1 58 73 15 1 59 54 4 1 60 3 8 1 61 3 61 1 62 53 22 1 63 10 11 1 64 10 68 1 65 13 15 1 66 13 71 1 67 4 62 1 68 4 23 1 69 87 22 1 70 15 18 1 71 15 44 1 72 18 47 1 73 18 82 1 74 8 55 1 75 8 20 1 76 42 29 1 77 11 55 1 78 11 69 1 79 22 86 1 80 22 50 1 81 80 20 1 82 45 32 1 83 77 23 1 84 23 76 1 85 23 75 1 86 20 46 1 87 20 81 1 88 46 33 1 89 44 31 1 90 50 37 1