@MOLECULE methyl 2-acetamido-2-deoxy-beta-d-glucopyranosyl-(1->2)-alpha-d-mannopyranosyl-(1->3)-[alpha-d-mannopyranosyl-(1->6)-6-thio-alpha-d-mannopyranosyl-(1->6)]-beta-d-mannopyranoside 117 121 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4363 -3.9448 0.4258 O.3 1 UNL1111111111 -0.5693 2 C -5.0598 -3.3502 -0.6924 C.3 1 UNL1111111111 0.0663 3 C -6.1912 -4.3361 -1.0529 C.3 1 UNL1111111111 0.0796 4 O -7.0353 -4.5511 0.0605 O.3 1 UNL1111111111 -0.5642 5 C -7.1257 -3.7637 -2.1392 C.3 1 UNL1111111111 0.0716 6 O -6.4833 -3.8814 -3.3939 O.3 1 UNL1111111111 -0.5416 7 C -7.4151 -2.2617 -1.9942 C.3 1 UNL1111111111 0.0262 8 C -8.6590 -2.0082 -1.1292 C.3 1 UNL1111111111 -0.0508 9 O -8.9207 -0.6221 -1.0540 O.3 1 UNL1111111111 -0.5408 10 O -6.3422 -1.4988 -1.4793 O.3 1 UNL1111111111 -0.3866 11 C -5.7097 -2.0100 -0.3273 C.3 1 UNL1111111111 -0.0033 12 S -4.4449 -0.7311 0.0368 S.3 1 UNL1111111111 -0.0108 13 C -5.4974 0.6035 0.7346 C.3 1 UNL1111111111 -0.3441 14 C -4.7891 1.9389 0.5777 C.3 1 UNL1111111111 0.0927 15 O -4.8714 2.2452 -0.8106 O.3 1 UNL1111111111 -0.4452 16 C -5.5206 3.0587 1.3545 C.3 1 UNL1111111111 0.0484 17 O -5.3185 2.7526 2.7177 O.3 1 UNL1111111111 -0.5638 18 C -4.8708 4.4169 1.0191 C.3 1 UNL1111111111 0.0488 19 O -5.6044 5.4294 1.6613 O.3 1 UNL1111111111 -0.5510 20 C -4.8360 4.6399 -0.5026 C.3 1 UNL1111111111 0.0321 21 O -6.1519 4.8063 -0.9747 O.3 1 UNL1111111111 -0.5393 22 C -4.2001 3.4142 -1.2003 C.3 1 UNL1111111111 0.2695 23 O -2.8603 3.4337 -0.7930 O.3 1 UNL1111111111 -0.4484 24 C -2.0799 2.3380 -1.2625 C.3 1 UNL1111111111 -0.0454 25 C -1.0067 2.1434 -0.1864 C.3 1 UNL1111111111 0.0728 26 C 0.1631 1.2981 -0.7391 C.3 1 UNL1111111111 0.0746 27 O 0.8108 2.1368 -1.6719 O.3 1 UNL1111111111 -0.5583 28 O -1.6367 1.4113 0.8496 O.3 1 UNL1111111111 -0.4625 29 C -0.7996 1.1903 1.9876 C.3 1 UNL1111111111 0.2340 30 O -1.5581 0.4196 2.8689 O.3 1 UNL1111111111 -0.3505 31 C -2.5646 1.1460 3.5601 C.3 1 UNL1111111111 -0.1997 32 C 0.3609 0.2606 1.5567 C.3 1 UNL1111111111 0.0415 33 O -0.1376 -0.9788 1.1217 O.3 1 UNL1111111111 -0.5352 34 C 1.1273 0.9541 0.4134 C.3 1 UNL1111111111 0.0235 35 O 2.0603 0.0813 -0.1919 O.3 1 UNL1111111111 -0.4489 36 C 3.2921 -0.0525 0.4850 C.3 1 UNL1111111111 0.2777 37 O 3.1413 -0.7016 1.7044 O.3 1 UNL1111111111 -0.4260 38 C 2.7253 -2.0645 1.6348 C.3 1 UNL1111111111 0.0356 39 C 2.5722 -2.5076 3.0891 C.3 1 UNL1111111111 -0.0090 40 O 1.3711 -2.0485 3.6690 O.3 1 UNL1111111111 -0.5687 41 C 3.8306 -2.8462 0.9040 C.3 1 UNL1111111111 0.0470 42 O 3.4105 -4.1931 0.9043 O.3 1 UNL1111111111 -0.5526 43 C 3.9116 -2.3242 -0.5435 C.3 1 UNL1111111111 0.0858 44 O 4.9394 -2.9991 -1.2209 O.3 1 UNL1111111111 -0.5464 45 C 4.1761 -0.8037 -0.5393 C.3 1 UNL1111111111 -0.0251 46 O 5.5130 -0.7066 -0.0691 O.3 1 UNL1111111111 -0.3557 47 C 6.2432 0.3843 -0.5422 C.3 1 UNL1111111111 0.2701 48 O 6.3550 0.2102 -1.9479 O.3 1 UNL1111111111 -0.4653 49 C 7.1211 1.2118 -2.5898 C.3 1 UNL1111111111 0.0229 50 C 7.0721 0.7752 -4.0657 C.3 1 UNL1111111111 -0.0208 51 O 5.7446 0.8585 -4.5306 O.3 1 UNL1111111111 -0.5258 52 C 8.5581 1.2121 -2.0301 C.3 1 UNL1111111111 0.0343 53 O 9.2095 2.4039 -2.4225 O.3 1 UNL1111111111 -0.5571 54 C 8.5565 1.3010 -0.4860 C.3 1 UNL1111111111 0.0894 55 O 9.8470 1.0269 0.0072 O.3 1 UNL1111111111 -0.5360 56 C 7.6528 0.1939 0.0940 C.3 1 UNL1111111111 0.0108 57 N 7.5293 0.2779 1.5399 N.am 1 UNL1111111111 -0.6153 58 C 7.2597 -0.8827 2.2586 C.2 1 UNL1111111111 0.6313 59 O 7.1255 -1.9459 1.6929 O.2 1 UNL1111111111 -0.5288 60 C 7.1088 -0.6959 3.7409 C.3 1 UNL1111111111 -0.5266 61 H -3.6900 -3.3963 0.7503 H 1 UNL1111111111 0.3435 62 H -4.3304 -3.2606 -1.5291 H 1 UNL1111111111 0.1575 63 H -5.7668 -5.3194 -1.3565 H 1 UNL1111111111 0.1389 64 H -6.4837 -4.7121 0.8625 H 1 UNL1111111111 0.3473 65 H -8.0779 -4.3466 -2.1582 H 1 UNL1111111111 0.1442 66 H -6.4270 -4.8168 -3.6732 H 1 UNL1111111111 0.3159 67 H -7.5207 -1.7935 -3.0095 H 1 UNL1111111111 0.1836 68 H -9.5788 -2.4283 -1.5747 H 1 UNL1111111111 0.1477 69 H -8.5398 -2.3944 -0.0996 H 1 UNL1111111111 0.1412 70 H -8.0770 -0.1199 -1.0547 H 1 UNL1111111111 0.3217 71 H -6.4331 -2.1204 0.5096 H 1 UNL1111111111 0.1560 72 H -6.4765 0.6176 0.2196 H 1 UNL1111111111 0.1705 73 H -5.6935 0.4085 1.8100 H 1 UNL1111111111 0.1861 74 H -3.7141 1.9007 0.8901 H 1 UNL1111111111 0.1851 75 H -6.6146 3.0664 1.1656 H 1 UNL1111111111 0.1379 76 H -5.5274 3.5439 3.2659 H 1 UNL1111111111 0.3411 77 H -3.8535 4.4994 1.4690 H 1 UNL1111111111 0.1693 78 H -6.3723 5.7012 1.1058 H 1 UNL1111111111 0.3372 79 H -4.3333 5.5943 -0.7722 H 1 UNL1111111111 0.1730 80 H -6.6087 3.9345 -1.0402 H 1 UNL1111111111 0.3304 81 H -4.3049 3.4041 -2.3061 H 1 UNL1111111111 0.1513 82 H -2.6945 1.4289 -1.4023 H 1 UNL1111111111 0.1652 83 H -1.6274 2.6478 -2.2251 H 1 UNL1111111111 0.1512 84 H -0.6568 3.1258 0.2030 H 1 UNL1111111111 0.1489 85 H -0.1830 0.3769 -1.2588 H 1 UNL1111111111 0.1586 86 H 1.6453 1.7128 -1.9693 H 1 UNL1111111111 0.3340 87 H -0.4879 2.1593 2.4183 H 1 UNL1111111111 0.1167 88 H -3.2575 1.6374 2.8672 H 1 UNL1111111111 0.1537 89 H -3.0867 0.3564 4.1167 H 1 UNL1111111111 0.1532 90 H -2.1136 1.8689 4.2444 H 1 UNL1111111111 0.1207 91 H 1.0346 0.0036 2.4112 H 1 UNL1111111111 0.1872 92 H -1.0811 -0.8905 0.8427 H 1 UNL1111111111 0.3423 93 H 1.6505 1.8638 0.7834 H 1 UNL1111111111 0.1308 94 H 3.7086 0.9331 0.7883 H 1 UNL1111111111 0.1309 95 H 1.7562 -2.1277 1.0830 H 1 UNL1111111111 0.1745 96 H 2.5759 -3.6150 3.1612 H 1 UNL1111111111 0.1512 97 H 3.3565 -2.0804 3.7416 H 1 UNL1111111111 0.1455 98 H 0.6589 -1.9543 2.9979 H 1 UNL1111111111 0.3369 99 H 4.8161 -2.7799 1.4216 H 1 UNL1111111111 0.1669 100 H 3.9358 -4.6961 0.2398 H 1 UNL1111111111 0.3374 101 H 2.9971 -2.5786 -1.1282 H 1 UNL1111111111 0.1684 102 H 5.8167 -2.6863 -0.8846 H 1 UNL1111111111 0.3452 103 H 4.0644 -0.3811 -1.5590 H 1 UNL1111111111 0.1587 104 H 5.7503 1.3479 -0.3170 H 1 UNL1111111111 0.1126 105 H 6.6336 2.2023 -2.4500 H 1 UNL1111111111 0.1507 106 H 7.6274 1.4687 -4.7218 H 1 UNL1111111111 0.1402 107 H 7.4409 -0.2592 -4.1984 H 1 UNL1111111111 0.1373 108 H 5.1741 0.2690 -3.9853 H 1 UNL1111111111 0.3280 109 H 9.1457 0.3322 -2.3709 H 1 UNL1111111111 0.1499 110 H 9.4167 2.3956 -3.3786 H 1 UNL1111111111 0.3266 111 H 8.2635 2.3207 -0.1478 H 1 UNL1111111111 0.1388 112 H 10.5029 1.6142 -0.4339 H 1 UNL1111111111 0.3327 113 H 8.0522 -0.8234 -0.1938 H 1 UNL1111111111 0.2041 114 H 7.7689 1.1437 1.9867 H 1 UNL1111111111 0.3138 115 H 6.2305 -0.0786 3.9794 H 1 UNL1111111111 0.1795 116 H 6.9577 -1.6732 4.2304 H 1 UNL1111111111 0.1914 117 H 7.9918 -0.2341 4.1983 H 1 UNL1111111111 0.1693 @BOND 1 1 2 1 2 1 61 1 3 2 3 1 4 2 11 1 5 2 62 1 6 3 4 1 7 3 5 1 8 3 63 1 9 4 64 1 10 5 6 1 11 5 7 1 12 5 65 1 13 6 66 1 14 7 8 1 15 7 10 1 16 7 67 1 17 8 9 1 18 8 68 1 19 8 69 1 20 9 70 1 21 10 11 1 22 11 12 1 23 11 71 1 24 12 13 1 25 13 14 1 26 13 72 1 27 13 73 1 28 14 15 1 29 14 16 1 30 14 74 1 31 15 22 1 32 16 17 1 33 16 18 1 34 16 75 1 35 17 76 1 36 18 19 1 37 18 20 1 38 18 77 1 39 19 78 1 40 20 21 1 41 20 22 1 42 20 79 1 43 21 80 1 44 22 23 1 45 22 81 1 46 23 24 1 47 24 25 1 48 24 82 1 49 24 83 1 50 25 26 1 51 25 28 1 52 25 84 1 53 26 27 1 54 26 34 1 55 26 85 1 56 27 86 1 57 28 29 1 58 29 30 1 59 29 32 1 60 29 87 1 61 30 31 1 62 31 88 1 63 31 89 1 64 31 90 1 65 32 33 1 66 32 34 1 67 32 91 1 68 33 92 1 69 34 35 1 70 34 93 1 71 35 36 1 72 36 37 1 73 36 45 1 74 36 94 1 75 37 38 1 76 38 39 1 77 38 41 1 78 38 95 1 79 39 40 1 80 39 96 1 81 39 97 1 82 40 98 1 83 41 42 1 84 41 43 1 85 41 99 1 86 42 100 1 87 43 44 1 88 43 45 1 89 43 101 1 90 44 102 1 91 45 46 1 92 45 103 1 93 46 47 1 94 47 48 1 95 47 56 1 96 47 104 1 97 48 49 1 98 49 50 1 99 49 52 1 100 49 105 1 101 50 51 1 102 50 106 1 103 50 107 1 104 51 108 1 105 52 53 1 106 52 54 1 107 52 109 1 108 53 110 1 109 54 55 1 110 54 56 1 111 54 111 1 112 55 112 1 113 56 57 1 114 56 113 1 115 57 58 am 116 57 114 1 117 58 59 2 118 58 60 1 119 60 115 1 120 60 116 1 121 60 117 1