@MOLECULE alpha-d-glucopyranosyl-(1->2)-[alpha-d-glucopyranosyl-(1->3)]-[alpha-d-glucopyranosyl-(1->4)]-d-glucose 87 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.9752 -0.7432 0.9881 C.3 1 UNL1 -0.0357 2 C -0.8998 -0.1320 -0.4350 C.3 1 UNL1 0.0753 3 C 0.4772 0.4890 -0.7508 C.3 1 UNL1 0.0451 4 C 0.4972 1.3618 -2.0260 C.3 1 UNL1 0.1044 5 C -0.0709 -2.9288 1.3983 C.3 1 UNL1 0.2760 6 C 1.3234 -3.4149 1.8517 C.3 1 UNL1 0.0386 7 C 2.3216 -3.2114 0.7002 C.3 1 UNL1 0.0518 8 C 1.7935 -3.8447 -0.6040 C.3 1 UNL1 0.0798 9 C 0.3590 -3.3721 -0.9002 C.3 1 UNL1 0.0496 10 C -3.0062 0.5507 -1.2837 C.3 1 UNL1 0.2731 11 C -3.7727 1.8844 -1.4053 C.3 1 UNL1 0.0480 12 C -4.3771 2.2589 -0.0410 C.3 1 UNL1 0.0620 13 C -5.2245 1.0861 0.4932 C.3 1 UNL1 0.0761 14 C -4.3415 -0.1738 0.5661 C.3 1 UNL1 0.0509 15 C 1.9596 0.9024 1.0784 C.3 1 UNL1 0.2545 16 C 2.3150 2.0226 2.0844 C.3 1 UNL1 0.0429 17 C 2.9432 3.2241 1.3597 C.3 1 UNL1 0.0815 18 C 4.1401 2.7496 0.5157 C.3 1 UNL1 0.0716 19 C 3.6902 1.6211 -0.4304 C.3 1 UNL1 0.0523 20 C 1.4147 0.7475 -3.1000 C.3 1 UNL1 -0.0809 21 C -0.3353 -4.1835 -2.0007 C.3 1 UNL1 -0.0148 22 C -5.1348 -1.4398 0.9033 C.3 1 UNL1 -0.0127 23 C 4.8936 0.9415 -1.0985 C.3 1 UNL1 -0.0129 24 H -0.7631 1.7204 -3.5052 H 1 UNL1 0.3533 25 H 2.2905 2.0866 -4.2756 H 1 UNL1 0.3281 26 H 1.4222 -1.7777 2.9719 H 1 UNL1 0.3451 27 H 3.8224 -3.7139 1.8832 H 1 UNL1 0.3431 28 H 3.4965 -3.6031 -1.5714 H 1 UNL1 0.3410 29 H -2.0514 -3.2219 -1.7721 H 1 UNL1 0.3155 30 H -1.9820 2.6193 -1.8336 H 1 UNL1 0.3665 31 H -4.8602 4.0529 -0.6974 H 1 UNL1 0.3449 32 H -5.9813 2.2414 1.8994 H 1 UNL1 0.3429 33 H -3.6602 -2.6804 0.4604 H 1 UNL1 0.3146 34 H 0.6488 1.8175 3.1228 H 1 UNL1 0.3518 35 H 2.8361 4.3249 2.9947 H 1 UNL1 0.3459 36 H 4.6973 4.6129 0.1838 H 1 UNL1 0.3433 37 H 3.9800 -0.7497 -1.5668 H 1 UNL1 0.3274 38 O -0.1700 0.2357 3.0017 O.2 1 UNL1 -0.4915 39 O -0.8132 1.4212 -2.5640 O.3 1 UNL1 -0.5885 40 O 1.4177 1.6498 -4.1906 O.3 1 UNL1 -0.5547 41 O 1.7615 -2.7066 2.9809 O.3 1 UNL1 -0.5406 42 O 3.5208 -3.9073 0.9665 O.3 1 UNL1 -0.5698 43 O 2.5543 -3.3403 -1.6835 O.3 1 UNL1 -0.5603 44 O -1.4353 -3.4512 -2.4969 O.3 1 UNL1 -0.5383 45 O -2.9264 2.9263 -1.8115 O.3 1 UNL1 -0.5707 46 O -5.2881 3.3276 -0.1868 O.3 1 UNL1 -0.5704 47 O -5.5991 1.3354 1.8308 O.3 1 UNL1 -0.5552 48 O -4.2308 -2.4758 1.2275 O.3 1 UNL1 -0.5469 49 O 1.1949 2.5450 2.7471 O.3 1 UNL1 -0.5630 50 O 3.5059 4.1110 2.3050 O.3 1 UNL1 -0.5714 51 O 4.5693 3.7869 -0.3401 O.3 1 UNL1 -0.5574 52 O 4.4462 -0.0193 -2.0291 O.3 1 UNL1 -0.5509 53 O 0.1591 -1.5632 1.1343 O.3 1 UNL1 -0.4607 54 O -1.9163 0.8488 -0.4339 O.3 1 UNL1 -0.4238 55 O 0.8892 1.3686 0.2874 O.3 1 UNL1 -0.4196 56 C -0.8846 0.3565 2.0315 C.2 1 UNL1 0.3803 57 O -0.4788 -3.5784 0.2327 O.3 1 UNL1 -0.4538 58 O -3.7920 -0.4583 -0.7138 O.3 1 UNL1 -0.4741 59 O 3.0791 0.5715 0.3064 O.3 1 UNL1 -0.4720 60 H -1.4916 1.2588 1.8681 H 1 UNL1 0.1533 61 H -1.9267 -1.3151 1.1105 H 1 UNL1 0.1749 62 H -1.1034 -0.9220 -1.2022 H 1 UNL1 0.1554 63 H 1.2113 -0.3525 -0.8460 H 1 UNL1 0.1553 64 H 0.7883 2.4099 -1.7735 H 1 UNL1 0.1569 65 H 2.4371 0.5477 -2.7359 H 1 UNL1 0.1577 66 H 0.9831 -0.1850 -3.5163 H 1 UNL1 0.1563 67 H -0.8957 -3.1051 2.1180 H 1 UNL1 0.1583 68 H 1.2977 -4.4755 2.1929 H 1 UNL1 0.1717 69 H 2.5745 -2.1348 0.5588 H 1 UNL1 0.1551 70 H 1.8874 -4.9518 -0.5770 H 1 UNL1 0.1463 71 H 0.3644 -2.2897 -1.1644 H 1 UNL1 0.1538 72 H 0.3211 -4.3033 -2.8854 H 1 UNL1 0.1664 73 H -0.6805 -5.1693 -1.6421 H 1 UNL1 0.1324 74 H -2.6903 0.1067 -2.2541 H 1 UNL1 0.1630 75 H -4.5626 1.8246 -2.1904 H 1 UNL1 0.1589 76 H -3.5923 2.5716 0.6842 H 1 UNL1 0.1537 77 H -6.1464 0.9391 -0.1085 H 1 UNL1 0.1448 78 H -3.5176 -0.0185 1.2968 H 1 UNL1 0.1454 79 H -5.7283 -1.3077 1.8307 H 1 UNL1 0.1676 80 H -5.7882 -1.7622 0.0741 H 1 UNL1 0.1320 81 H 1.7181 -0.0743 1.5577 H 1 UNL1 0.1555 82 H 3.0135 1.6115 2.8546 H 1 UNL1 0.1485 83 H 2.1884 3.7807 0.7595 H 1 UNL1 0.1605 84 H 4.9951 2.4530 1.1628 H 1 UNL1 0.1464 85 H 2.9676 2.0048 -1.1832 H 1 UNL1 0.1515 86 H 5.4626 1.6672 -1.7135 H 1 UNL1 0.1619 87 H 5.5636 0.4601 -0.3662 H 1 UNL1 0.1302 @BOND 1 25 40 1 2 40 20 1 3 66 20 1 4 24 39 1 5 20 65 1 6 20 4 1 7 72 21 1 8 39 4 1 9 44 21 1 10 44 29 1 11 74 10 1 12 75 11 1 13 52 37 1 14 52 23 1 15 4 64 1 16 4 3 1 17 21 73 1 18 21 9 1 19 30 45 1 20 45 11 1 21 86 23 1 22 43 28 1 23 43 8 1 24 11 10 1 25 11 12 1 26 10 58 1 27 10 54 1 28 62 2 1 29 85 19 1 30 71 9 1 31 23 19 1 32 23 87 1 33 9 8 1 34 9 57 1 35 63 3 1 36 3 2 1 37 3 55 1 38 58 14 1 39 31 46 1 40 8 70 1 41 8 7 1 42 2 54 1 43 2 1 1 44 19 59 1 45 19 18 1 46 51 36 1 47 51 18 1 48 46 12 1 49 77 13 1 50 12 13 1 51 12 76 1 52 80 22 1 53 57 5 1 54 55 15 1 55 59 15 1 56 33 48 1 57 13 14 1 58 13 47 1 59 18 84 1 60 18 17 1 61 69 7 1 62 14 22 1 63 14 78 1 64 7 42 1 65 7 6 1 66 83 17 1 67 22 48 1 68 22 79 1 69 42 27 1 70 1 61 1 71 1 53 1 72 1 56 1 73 15 81 1 74 15 16 1 75 53 5 1 76 17 16 1 77 17 50 1 78 5 6 1 79 5 67 1 80 47 32 1 81 6 68 1 82 6 41 1 83 60 56 1 84 56 38 2 85 16 49 1 86 16 82 1 87 50 35 1 88 49 34 1 89 26 41 1