@MOLECULE alpha-d-glucopyranosyl-(1->4)-[alpha-d-xylopyranosyl-(1->2)]-[alpha-d-xylopyranosyl-(1->3)]-d-glucose 79 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.2640 0.0242 0.8031 C.3 1 UNL1 -0.0443 2 C -0.3126 0.3131 -0.3821 C.3 1 UNL1 0.0658 3 C 0.6980 -0.8311 -0.6441 C.3 1 UNL1 0.0674 4 C 0.6205 -1.2931 -2.1221 C.3 1 UNL1 0.1269 5 C -3.2414 -1.2978 0.8454 C.3 1 UNL1 0.2682 6 C -3.7497 -2.5367 0.0783 C.3 1 UNL1 0.0769 7 C -5.2838 -2.6302 0.2195 C.3 1 UNL1 0.0620 8 C -5.9591 -1.2868 -0.1426 C.3 1 UNL1 0.0694 9 C -0.0154 2.6690 -0.5528 C.3 1 UNL1 0.2736 10 C 0.8947 3.7459 0.0703 C.3 1 UNL1 0.0657 11 C 0.3781 5.1229 -0.4030 C.3 1 UNL1 0.0492 12 C -1.1408 5.2966 -0.1588 C.3 1 UNL1 0.0662 13 C 2.5392 -0.1569 0.7442 C.3 1 UNL1 0.2799 14 C 3.8617 0.6053 0.4993 C.3 1 UNL1 0.0409 15 C 4.8823 -0.3151 -0.1893 C.3 1 UNL1 0.0548 16 C 5.0065 -1.6493 0.5722 C.3 1 UNL1 0.0738 17 C 3.6130 -2.2837 0.7442 C.3 1 UNL1 0.0485 18 C 1.4987 -2.5345 -2.3449 C.3 1 UNL1 -0.0588 19 C 3.6360 -3.5010 1.6760 C.3 1 UNL1 -0.0152 20 H -0.8108 -2.2296 -3.1054 H 1 UNL1 0.3554 21 H 1.7054 -3.7232 -3.9220 H 1 UNL1 0.3270 22 H -2.6293 -1.9867 -1.4596 H 1 UNL1 0.3652 23 H -6.3827 -3.2734 1.7406 H 1 UNL1 0.3242 24 H -4.9260 -1.2311 -1.8092 H 1 UNL1 0.3547 25 H 0.0652 3.1491 1.7620 H 1 UNL1 0.3337 26 H 0.8723 6.0076 -2.1127 H 1 UNL1 0.3309 27 H -0.8526 5.1323 1.7871 H 1 UNL1 0.3333 28 H 2.8271 1.6371 -0.8331 H 1 UNL1 0.3434 29 H 6.1349 1.1961 -0.4051 H 1 UNL1 0.3402 30 H 6.5792 -2.1697 -0.4949 H 1 UNL1 0.3394 31 H 1.6739 -3.5558 1.8701 H 1 UNL1 0.3252 32 O -0.9311 -1.0253 2.9144 O.2 1 UNL1 -0.4043 33 C -5.2841 -0.1223 0.5983 C.3 1 UNL1 -0.0644 34 C -1.9513 4.0253 -0.4570 C.3 1 UNL1 -0.0598 35 O -0.7391 -1.6044 -2.3460 O.3 1 UNL1 -0.5818 36 O 1.2152 -2.9133 -3.6813 O.3 1 UNL1 -0.5644 37 O -3.5177 -2.4042 -1.3098 O.3 1 UNL1 -0.5703 38 O -5.4926 -2.8979 1.5922 O.3 1 UNL1 -0.5567 39 O -5.8694 -1.0891 -1.5285 O.3 1 UNL1 -0.5504 40 O 0.8056 3.7373 1.4782 O.3 1 UNL1 -0.5394 41 O 0.5962 5.1245 -1.7990 O.3 1 UNL1 -0.5621 42 O -1.3519 5.7130 1.1679 O.3 1 UNL1 -0.5435 43 O 3.6623 1.7343 -0.3162 O.3 1 UNL1 -0.5526 44 O 6.1731 0.2576 -0.1144 O.3 1 UNL1 -0.5722 45 O 5.7302 -2.5774 -0.2078 O.3 1 UNL1 -0.5545 46 O 2.3970 -4.1708 1.6123 O.3 1 UNL1 -0.5393 47 O -1.8974 -1.1831 0.4310 O.3 1 UNL1 -0.4009 48 O 0.4534 1.4537 -0.0308 O.3 1 UNL1 -0.4355 49 O 2.0418 -0.3901 -0.5533 O.3 1 UNL1 -0.4601 50 C -0.5642 -0.1863 2.1337 C.2 1 UNL1 0.2972 51 O -3.8877 -0.1190 0.3909 O.3 1 UNL1 -0.4534 52 O -1.3156 2.8456 -0.0043 O.3 1 UNL1 -0.4669 53 O 2.7595 -1.3620 1.4133 O.3 1 UNL1 -0.4516 54 H 0.2679 0.4884 2.3702 H 1 UNL1 0.1163 55 H -1.9929 0.8713 0.9079 H 1 UNL1 0.1929 56 H -0.9357 0.5000 -1.2921 H 1 UNL1 0.1741 57 H 0.5259 -1.6801 0.0557 H 1 UNL1 0.1627 58 H 0.8943 -0.4748 -2.8259 H 1 UNL1 0.1470 59 H 2.5735 -2.2939 -2.2486 H 1 UNL1 0.1366 60 H 1.2337 -3.3632 -1.6654 H 1 UNL1 0.1377 61 H -3.3120 -1.3738 1.9499 H 1 UNL1 0.1501 62 H -3.2424 -3.4631 0.4286 H 1 UNL1 0.1558 63 H -5.6827 -3.4555 -0.4091 H 1 UNL1 0.1473 64 H -7.0529 -1.3075 0.0547 H 1 UNL1 0.1422 65 H -5.5823 0.8520 0.1643 H 1 UNL1 0.1567 66 H -5.5011 -0.1436 1.6801 H 1 UNL1 0.1323 67 H -0.0504 2.6606 -1.6602 H 1 UNL1 0.1448 68 H 1.9725 3.5972 -0.1617 H 1 UNL1 0.1731 69 H 0.9431 5.9375 0.0969 H 1 UNL1 0.1472 70 H -1.5392 6.1542 -0.7536 H 1 UNL1 0.1535 71 H -2.9007 4.0117 0.1172 H 1 UNL1 0.1665 72 H -2.1662 3.9264 -1.5366 H 1 UNL1 0.1387 73 H 1.8233 0.3803 1.4018 H 1 UNL1 0.1565 74 H 4.2659 1.0212 1.4518 H 1 UNL1 0.1661 75 H 4.6369 -0.4703 -1.2636 H 1 UNL1 0.1517 76 H 5.5370 -1.5109 1.5399 H 1 UNL1 0.1461 77 H 3.1687 -2.5484 -0.2399 H 1 UNL1 0.1543 78 H 4.3660 -4.2575 1.3240 H 1 UNL1 0.1628 79 H 3.8492 -3.2221 2.7224 H 1 UNL1 0.1302 @BOND 1 21 36 1 2 36 18 1 3 20 35 1 4 58 4 1 5 35 4 1 6 18 59 1 7 18 4 1 8 18 60 1 9 4 3 1 10 26 41 1 11 24 39 1 12 41 11 1 13 67 9 1 14 72 34 1 15 39 8 1 16 22 37 1 17 37 6 1 18 56 2 1 19 75 15 1 20 28 43 1 21 70 12 1 22 3 49 1 23 3 2 1 24 3 57 1 25 49 13 1 26 9 48 1 27 9 52 1 28 9 10 1 29 30 45 1 30 34 12 1 31 34 52 1 32 34 71 1 33 63 7 1 34 29 44 1 35 11 12 1 36 11 10 1 37 11 69 1 38 2 48 1 39 2 1 1 40 43 14 1 41 77 17 1 42 45 16 1 43 15 44 1 44 15 14 1 45 15 16 1 46 68 10 1 47 12 42 1 48 8 64 1 49 8 7 1 50 8 33 1 51 10 40 1 52 6 7 1 53 6 62 1 54 6 5 1 55 65 33 1 56 7 38 1 57 51 33 1 58 51 5 1 59 47 1 1 60 47 5 1 61 14 13 1 62 14 74 1 63 16 17 1 64 16 76 1 65 33 66 1 66 13 73 1 67 13 53 1 68 17 53 1 69 17 19 1 70 1 55 1 71 1 50 1 72 5 61 1 73 42 27 1 74 78 19 1 75 40 25 1 76 38 23 1 77 46 19 1 78 46 31 1 79 19 79 1 80 50 54 1 81 50 32 2