@MOLECULE beta-d-glucopyranosyl-(1->4)-beta-d-mannopyranosyl-(1->4)-d-mannose 66 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7471 -0.9707 0.4115 C.3 1 UNL1 0.2554 2 C -4.0225 1.4559 -1.0973 C.3 1 UNL1 -0.0236 3 C -4.7980 0.1744 -0.7097 C.3 1 UNL1 0.0900 4 C -4.0868 -0.5666 0.4379 C.3 1 UNL1 0.0185 5 C -4.9753 -1.6798 1.0350 C.3 1 UNL1 0.0636 6 C -0.2401 0.8673 0.5699 C.3 1 UNL1 0.0440 7 C 0.9360 0.0110 0.0488 C.3 1 UNL1 -0.0002 8 C 0.6577 -1.4936 0.2670 C.3 1 UNL1 0.0623 9 C -0.7226 -1.8703 -0.3213 C.3 1 UNL1 0.0661 10 C 3.2253 0.6513 0.2400 C.3 1 UNL1 0.2864 11 C 4.2230 1.0000 1.3651 C.3 1 UNL1 0.0340 12 C 5.6503 1.0623 0.7899 C.3 1 UNL1 0.0682 13 C 5.9852 -0.1800 -0.0649 C.3 1 UNL1 0.0711 14 C 4.8632 -0.4609 -1.0859 C.3 1 UNL1 0.0670 15 C -4.2008 -2.5116 2.0696 C.3 1 UNL1 -0.0137 16 C -0.1817 2.3123 0.0456 C.3 1 UNL1 -0.0139 17 C 5.0090 -1.8367 -1.7514 C.3 1 UNL1 -0.0193 18 H -4.5607 3.1064 -0.1321 H 1 UNL1 0.3496 19 H -4.0676 -1.1322 -2.0015 H 1 UNL1 0.3471 20 H -6.6737 -0.6564 1.2032 H 1 UNL1 0.3244 21 H -4.1240 -1.0640 3.4067 H 1 UNL1 0.3343 22 H -0.8486 -0.6739 -1.8785 H 1 UNL1 0.3120 23 H 2.4823 -1.8714 -0.3544 H 1 UNL1 0.3408 24 H 6.4108 1.7367 2.4862 H 1 UNL1 0.3394 25 H 7.8626 0.3832 -0.2720 H 1 UNL1 0.3387 26 H 3.0618 2.3689 2.2002 H 1 UNL1 0.3380 27 H -2.0174 2.7561 0.6359 H 1 UNL1 0.3456 28 H 3.1479 -2.0066 -2.4114 H 1 UNL1 0.3290 29 O -5.1588 3.2154 -2.1902 O.2 1 UNL1 -0.4274 30 O -4.0174 2.2942 0.0337 O.3 1 UNL1 -0.5553 31 O -4.9108 -0.6379 -1.8514 O.3 1 UNL1 -0.5538 32 O -6.0109 -1.0761 1.7865 O.3 1 UNL1 -0.5621 33 O -3.4949 -1.6710 2.9561 O.3 1 UNL1 -0.5571 34 O -0.7757 -1.6397 -1.7016 O.3 1 UNL1 -0.4924 35 O 1.5948 -2.2929 -0.4069 O.3 1 UNL1 -0.5443 36 O 6.5849 1.0098 1.8471 O.3 1 UNL1 -0.5597 37 O 7.1228 0.0900 -0.8530 O.3 1 UNL1 -0.5447 38 O 3.9686 2.3088 1.8238 O.3 1 UNL1 -0.5527 39 O -1.0986 3.1077 0.7511 O.3 1 UNL1 -0.5397 40 O 4.0597 -1.9632 -2.7821 O.3 1 UNL1 -0.5334 41 O -2.9898 -1.2505 -0.1627 O.3 1 UNL1 -0.4014 42 O 2.0254 0.3579 0.8974 O.3 1 UNL1 -0.4199 43 C -4.6953 2.1067 -2.2950 C.2 1 UNL1 0.3051 44 O -1.4507 0.3738 0.0306 O.3 1 UNL1 -0.4904 45 O 3.6470 -0.5611 -0.3636 O.3 1 UNL1 -0.5201 46 H -3.7643 0.1531 1.2268 H 1 UNL1 0.1806 47 H 3.0934 1.4392 -0.5282 H 1 UNL1 0.1294 48 H -1.7698 -1.0654 1.5179 H 1 UNL1 0.1523 49 H -4.7447 1.5309 -3.2255 H 1 UNL1 0.1420 50 H -2.9472 1.2372 -1.3055 H 1 UNL1 0.1808 51 H -5.8525 0.4167 -0.4460 H 1 UNL1 0.1497 52 H -5.4098 -2.3237 0.2399 H 1 UNL1 0.1422 53 H -4.8843 -3.1582 2.6505 H 1 UNL1 0.1335 54 H -3.4102 -3.1216 1.5945 H 1 UNL1 0.1514 55 H -0.2922 0.8524 1.6826 H 1 UNL1 0.1577 56 H 1.1631 0.2111 -1.0188 H 1 UNL1 0.1521 57 H 0.7241 -1.7526 1.3502 H 1 UNL1 0.1446 58 H -0.9305 -2.9583 -0.2325 H 1 UNL1 0.1768 59 H 0.7970 2.7811 0.2614 H 1 UNL1 0.1479 60 H -0.3989 2.3661 -1.0363 H 1 UNL1 0.1252 61 H 4.1489 0.2853 2.2149 H 1 UNL1 0.1627 62 H 5.8140 2.0082 0.2226 H 1 UNL1 0.1551 63 H 6.1962 -1.0584 0.5860 H 1 UNL1 0.1533 64 H 4.7866 0.3437 -1.8510 H 1 UNL1 0.1562 65 H 5.9847 -1.9155 -2.2756 H 1 UNL1 0.1707 66 H 4.8983 -2.6649 -1.0296 H 1 UNL1 0.1307 @BOND 1 49 43 1 2 40 28 1 3 40 17 1 4 43 29 2 5 43 2 1 6 65 17 1 7 19 31 1 8 22 34 1 9 31 3 1 10 64 14 1 11 17 14 1 12 17 66 1 13 34 9 1 14 50 2 1 15 2 3 1 16 2 30 1 17 14 45 1 18 14 13 1 19 60 16 1 20 56 7 1 21 37 25 1 22 37 13 1 23 3 51 1 24 3 4 1 25 47 10 1 26 35 23 1 27 35 8 1 28 45 10 1 29 9 58 1 30 9 8 1 31 9 1 1 32 41 1 1 33 41 4 1 34 18 30 1 35 13 63 1 36 13 12 1 37 44 1 1 38 44 6 1 39 16 59 1 40 16 6 1 41 16 39 1 42 7 8 1 43 7 6 1 44 7 42 1 45 62 12 1 46 52 5 1 47 10 42 1 48 10 11 1 49 8 57 1 50 1 48 1 51 4 5 1 52 4 46 1 53 6 55 1 54 27 39 1 55 12 11 1 56 12 36 1 57 5 32 1 58 5 15 1 59 20 32 1 60 11 38 1 61 11 61 1 62 54 15 1 63 38 26 1 64 36 24 1 65 15 53 1 66 15 33 1 67 33 21 1