@MOLECULE beta-d-mannopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-d-glucose 66 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.9135 -1.7910 -0.8998 C.3 1 UNL1 -0.0240 2 C -4.8424 -0.7222 -0.2755 C.3 1 UNL1 0.0870 3 C -4.0273 0.4187 0.3695 C.3 1 UNL1 0.0283 4 C -4.8574 1.2078 1.4075 C.3 1 UNL1 0.0844 5 C -1.7049 0.3169 0.9190 C.3 1 UNL1 0.2838 6 C -0.2171 0.9126 -0.8056 C.3 1 UNL1 0.0505 7 C 0.9290 0.0115 -0.2879 C.3 1 UNL1 0.0439 8 C 0.7088 -0.4887 1.1538 C.3 1 UNL1 0.0995 9 C -0.7632 -0.7284 1.5436 C.3 1 UNL1 0.0349 10 C 3.2538 0.4545 -0.6821 C.3 1 UNL1 0.2588 11 C 4.2257 1.6386 -0.4689 C.3 1 UNL1 0.0350 12 C 5.6549 1.1474 -0.7802 C.3 1 UNL1 0.0414 13 C 5.9851 -0.1032 0.0639 C.3 1 UNL1 0.0452 14 C 4.8794 -1.1666 -0.0819 C.3 1 UNL1 0.0368 15 C -4.3207 2.6393 1.5775 C.3 1 UNL1 -0.0280 16 C -0.2468 1.0039 -2.3370 C.3 1 UNL1 -0.0177 17 C 5.0114 -2.2796 0.9695 C.3 1 UNL1 -0.0092 18 H -5.1843 -3.0755 -1.7141 H 1 UNL1 0.3390 19 H -5.3695 -2.1837 0.9688 H 1 UNL1 0.3532 20 H -6.6593 0.5306 0.9594 H 1 UNL1 0.3493 21 H -4.9797 3.2887 -0.1608 H 1 UNL1 0.3325 22 H 1.3274 -2.1004 2.1208 H 1 UNL1 0.3349 23 H -1.6700 -0.7699 3.3012 H 1 UNL1 0.3345 24 H 6.3487 2.6034 0.3616 H 1 UNL1 0.3392 25 H 3.8654 1.3557 1.4524 H 1 UNL1 0.3398 26 H 7.8554 -0.0485 -0.5597 H 1 UNL1 0.3374 27 H -1.8883 2.1040 -2.2322 H 1 UNL1 0.3240 28 H 3.1302 -2.8191 0.7521 H 1 UNL1 0.3386 29 O -4.0068 -1.8320 -3.2657 O.2 1 UNL1 -0.4102 30 O -4.5905 -3.0186 -0.9254 O.3 1 UNL1 -0.5228 31 O -5.6816 -1.2889 0.7004 O.3 1 UNL1 -0.5669 32 O -6.1706 1.3862 0.9226 O.3 1 UNL1 -0.5690 33 O -4.1195 3.2378 0.3149 O.3 1 UNL1 -0.5515 34 O 1.3435 -1.7542 1.2014 O.3 1 UNL1 -0.5648 35 O -0.7730 -0.5827 2.9472 O.3 1 UNL1 -0.5530 36 O 6.5922 2.1481 -0.4808 O.3 1 UNL1 -0.5398 37 O 4.2131 2.0732 0.8699 O.3 1 UNL1 -0.5358 38 O 7.1476 -0.7239 -0.4398 O.3 1 UNL1 -0.5459 39 O -1.0519 2.0860 -2.7458 O.3 1 UNL1 -0.5313 40 O 4.0172 -3.2519 0.7527 O.3 1 UNL1 -0.5441 41 O -2.9867 -0.2136 1.1081 O.3 1 UNL1 -0.4413 42 O 2.0137 0.9341 -0.2461 O.3 1 UNL1 -0.4106 43 C -3.4847 -1.3535 -2.2912 C.2 1 UNL1 0.2875 44 O -1.4673 0.3336 -0.4827 O.3 1 UNL1 -0.4899 45 O 3.6205 -0.5776 0.2193 O.3 1 UNL1 -0.4509 46 H -3.6227 1.0937 -0.4182 H 1 UNL1 0.1637 47 H 3.2022 0.0680 -1.7183 H 1 UNL1 0.1211 48 H -2.6998 -0.5911 -2.3625 H 1 UNL1 0.1351 49 H -3.0305 -2.0100 -0.2489 H 1 UNL1 0.1874 50 H -5.5634 -0.3059 -1.0215 H 1 UNL1 0.1555 51 H -4.8876 0.6624 2.3768 H 1 UNL1 0.1417 52 H -5.0223 3.2581 2.1672 H 1 UNL1 0.1370 53 H -3.3206 2.6577 2.0438 H 1 UNL1 0.1398 54 H -1.6327 1.3392 1.3400 H 1 UNL1 0.1350 55 H -0.1451 1.9335 -0.3554 H 1 UNL1 0.1610 56 H 1.1371 -0.8499 -0.9594 H 1 UNL1 0.1646 57 H 1.2070 0.1954 1.8838 H 1 UNL1 0.1608 58 H -1.0819 -1.7639 1.2760 H 1 UNL1 0.1639 59 H 0.7503 1.2517 -2.7498 H 1 UNL1 0.1521 60 H -0.6305 0.0771 -2.8030 H 1 UNL1 0.1333 61 H 3.9470 2.5416 -1.0538 H 1 UNL1 0.1712 62 H 5.8149 0.9610 -1.8661 H 1 UNL1 0.1607 63 H 6.1655 0.1719 1.1262 H 1 UNL1 0.1420 64 H 4.8580 -1.5960 -1.1077 H 1 UNL1 0.1524 65 H 5.9662 -2.8293 0.8478 H 1 UNL1 0.1641 66 H 4.9224 -1.8906 1.9993 H 1 UNL1 0.1247 @BOND 1 29 43 2 2 60 16 1 3 59 16 1 4 39 16 1 5 39 27 1 6 48 43 1 7 16 6 1 8 43 1 1 9 62 12 1 10 47 10 1 11 18 30 1 12 64 14 1 13 61 11 1 14 50 2 1 15 56 7 1 16 30 1 1 17 1 2 1 18 1 49 1 19 6 44 1 20 6 55 1 21 6 7 1 22 12 36 1 23 12 11 1 24 12 13 1 25 10 11 1 26 10 42 1 27 10 45 1 28 26 38 1 29 44 5 1 30 36 24 1 31 11 37 1 32 38 13 1 33 46 3 1 34 7 42 1 35 7 8 1 36 2 3 1 37 2 31 1 38 21 33 1 39 14 13 1 40 14 45 1 41 14 17 1 42 13 63 1 43 33 15 1 44 3 41 1 45 3 4 1 46 31 19 1 47 28 40 1 48 40 17 1 49 65 17 1 50 37 25 1 51 5 41 1 52 5 54 1 53 5 9 1 54 32 20 1 55 32 4 1 56 17 66 1 57 8 34 1 58 8 9 1 59 8 57 1 60 34 22 1 61 58 9 1 62 4 15 1 63 4 51 1 64 9 35 1 65 15 53 1 66 15 52 1 67 35 23 1