@MOLECULE alpha-d-glucopyranosyl-(1->4)-4-thio-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-4-thio-alpha-d-glucopyranosyl-(1->4)-1-thio-alpha-d-glucopyranose 108 112 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3036 -2.7918 -0.2249 C.3 1 UNL1111111111 0.0486 2 C 8.1339 -2.7684 -1.2236 C.3 1 UNL1111111111 0.0771 3 C 7.4416 -1.3898 -1.2116 C.3 1 UNL1111111111 0.0615 4 C 7.1578 -0.9027 0.2187 C.3 1 UNL1111111111 0.0072 5 C 8.4172 -1.0148 1.0983 C.3 1 UNL1111111111 0.0334 6 C 8.1073 -0.7751 2.5844 C.3 1 UNL1111111111 -0.0173 7 O 8.7410 -2.9476 -2.4863 O.3 1 UNL1111111111 -0.5397 8 O 6.2109 -1.6041 -1.8720 O.3 1 UNL1111111111 -0.5911 9 O 6.9281 0.4975 0.1440 O.3 1 UNL1111111111 -0.4092 10 O 8.8806 -2.3549 1.0468 O.3 1 UNL1111111111 -0.4274 11 O 8.9237 0.2583 3.0843 O.3 1 UNL1111111111 -0.5409 12 C 5.5992 0.9212 0.1956 C.3 1 UNL1111111111 0.2838 13 C 5.7246 2.4386 0.4434 C.3 1 UNL1111111111 0.0310 14 C 4.3712 3.1438 0.2051 C.3 1 UNL1111111111 0.1260 15 C 3.7663 2.7217 -1.1401 C.3 1 UNL1111111111 -0.2647 16 C 3.7295 1.1928 -1.2598 C.3 1 UNL1111111111 0.0899 17 C 3.3453 0.7042 -2.6683 C.3 1 UNL1111111111 -0.0208 18 O 5.9980 2.6478 1.8105 O.3 1 UNL1111111111 -0.5602 19 O 4.6137 4.5300 0.0861 O.3 1 UNL1111111111 -0.5370 20 O 5.0561 0.6991 -1.1013 O.3 1 UNL1111111111 -0.5215 21 O 3.2005 -0.6982 -2.6496 O.3 1 UNL1111111111 -0.5583 22 C 1.0680 2.6018 -0.1846 C.3 1 UNL1111111111 -0.0076 23 C -0.2559 3.3554 0.0352 C.3 1 UNL1111111111 0.0896 24 C -1.3120 2.4362 0.6809 C.3 1 UNL1111111111 0.0996 25 C -1.2972 0.9879 0.1483 C.3 1 UNL1111111111 0.0065 26 C 0.1231 0.4322 -0.0434 C.3 1 UNL1111111111 0.0267 27 C 0.1149 -0.8456 -0.9008 C.3 1 UNL1111111111 -0.0089 28 O -0.0084 4.3324 1.0269 O.3 1 UNL1111111111 -0.5438 29 O -2.5529 3.0041 0.3073 O.3 1 UNL1111111111 -0.5777 30 O -1.8533 0.1757 1.1791 O.3 1 UNL1111111111 -0.4222 31 O 0.8590 1.3639 -0.8197 O.3 1 UNL1111111111 -0.4029 32 O 1.2448 -1.6165 -0.5826 O.3 1 UNL1111111111 -0.5578 33 C -3.1807 -0.2170 1.0035 C.3 1 UNL1111111111 0.2832 34 C -3.4434 -1.2103 2.1538 C.3 1 UNL1111111111 0.0334 35 C -4.9471 -1.5672 2.1958 C.3 1 UNL1111111111 0.1234 36 C -5.8140 -0.3015 2.2027 C.3 1 UNL1111111111 -0.2576 37 C -5.3837 0.6695 1.0942 C.3 1 UNL1111111111 0.0805 38 C -6.0212 2.0631 1.2410 C.3 1 UNL1111111111 -0.0230 39 O -2.8019 -2.4338 1.8737 O.3 1 UNL1111111111 -0.5571 40 O -5.2199 -2.2111 3.4227 O.3 1 UNL1111111111 -0.5401 41 O -3.9913 0.9315 1.2359 O.3 1 UNL1111111111 -0.5137 42 O -5.7251 2.8307 0.0964 O.3 1 UNL1111111111 -0.5553 43 O -8.9322 -1.4922 -3.5117 O.3 1 UNL1111111111 -0.5493 44 C -9.0323 -1.0774 -2.1671 C.3 1 UNL1111111111 0.0719 45 C -7.6236 -0.5729 -1.8014 C.3 1 UNL1111111111 0.0310 46 O -7.6131 -0.2762 -0.4101 O.3 1 UNL1111111111 -0.4028 47 C -7.3132 0.7667 -2.4859 C.3 1 UNL1111111111 -0.0044 48 O -5.9431 1.0487 -2.3303 O.3 1 UNL1111111111 -0.5608 49 C -9.4141 -2.2833 -1.2870 C.3 1 UNL1111111111 0.0695 50 O -10.7959 -2.4576 -1.5229 O.3 1 UNL1111111111 -0.5650 51 C -9.1848 -1.9973 0.2148 C.3 1 UNL1111111111 0.0561 52 O -9.2646 -3.2804 0.8000 O.3 1 UNL1111111111 -0.5646 53 C -7.7814 -1.4040 0.4149 C.3 1 UNL1111111111 -0.0110 54 S 2.1188 3.4814 -1.4102 S.3 1 UNL1111111111 0.0337 55 S -7.6045 -0.6938 2.1039 S.3 1 UNL1111111111 0.0157 56 S 9.8995 -4.4995 0.1420 S.3 1 UNL1111111111 -0.1565 57 H 10.1584 -2.1818 -0.5947 H 1 UNL1111111111 0.1622 58 H 7.3895 -3.5803 -1.0584 H 1 UNL1111111111 0.1595 59 H 8.0199 -0.6341 -1.7923 H 1 UNL1111111111 0.1570 60 H 6.2929 -1.4463 0.6551 H 1 UNL1111111111 0.1533 61 H 9.2134 -0.3218 0.7409 H 1 UNL1111111111 0.1575 62 H 7.0866 -0.3793 2.7466 H 1 UNL1111111111 0.1504 63 H 8.2432 -1.6967 3.1822 H 1 UNL1111111111 0.1414 64 H 8.0554 -2.8750 -3.1894 H 1 UNL1111111111 0.3359 65 H 5.6464 -0.8020 -1.7466 H 1 UNL1111111111 0.3476 66 H 9.8595 -0.0271 3.1346 H 1 UNL1111111111 0.3205 67 H 5.0009 0.3710 0.9488 H 1 UNL1111111111 0.1279 68 H 6.5359 2.8868 -0.1736 H 1 UNL1111111111 0.1649 69 H 3.6925 2.9743 1.0740 H 1 UNL1111111111 0.1440 70 H 4.4100 3.1478 -1.9575 H 1 UNL1111111111 0.2003 71 H 3.0846 0.7103 -0.4870 H 1 UNL1111111111 0.1538 72 H 2.3344 1.0545 -2.9670 H 1 UNL1111111111 0.1783 73 H 4.0910 0.9985 -3.4271 H 1 UNL1111111111 0.1355 74 H 6.8524 2.2209 2.0601 H 1 UNL1111111111 0.3480 75 H 5.0631 4.8550 0.9000 H 1 UNL1111111111 0.3338 76 H 4.0748 -1.1434 -2.5953 H 1 UNL1111111111 0.3333 77 H 1.5921 2.4570 0.7868 H 1 UNL1111111111 0.1507 78 H -0.6741 3.8242 -0.8841 H 1 UNL1111111111 0.1609 79 H -1.2311 2.4621 1.7944 H 1 UNL1111111111 0.1631 80 H -1.8880 0.9232 -0.7932 H 1 UNL1111111111 0.1573 81 H 0.6314 0.2545 0.9297 H 1 UNL1111111111 0.1536 82 H -0.7353 -1.5016 -0.6320 H 1 UNL1111111111 0.1443 83 H 0.0875 -0.6137 -1.9815 H 1 UNL1111111111 0.1405 84 H 0.3375 5.1592 0.6317 H 1 UNL1111111111 0.3287 85 H -3.2682 2.4008 0.6230 H 1 UNL1111111111 0.3381 86 H 2.0292 -1.3249 -1.1058 H 1 UNL1111111111 0.3436 87 H -3.3676 -0.6151 -0.0145 H 1 UNL1111111111 0.1311 88 H -3.0831 -0.8132 3.1284 H 1 UNL1111111111 0.1634 89 H -5.1918 -2.2724 1.3671 H 1 UNL1111111111 0.1414 90 H -5.6917 0.1920 3.2064 H 1 UNL1111111111 0.2009 91 H -5.5522 0.2608 0.0664 H 1 UNL1111111111 0.1682 92 H -7.1300 2.0141 1.2264 H 1 UNL1111111111 0.1745 93 H -5.6752 2.5838 2.1509 H 1 UNL1111111111 0.1361 94 H -1.8291 -2.2992 1.7981 H 1 UNL1111111111 0.3427 95 H -4.6125 -2.9789 3.5332 H 1 UNL1111111111 0.3348 96 H -4.8002 3.1659 0.1251 H 1 UNL1111111111 0.3353 97 H -9.7758 -1.9168 -3.7893 H 1 UNL1111111111 0.3371 98 H -9.8014 -0.2760 -2.0939 H 1 UNL1111111111 0.1495 99 H -6.8401 -1.3253 -2.0384 H 1 UNL1111111111 0.1534 100 H -7.4521 0.6751 -3.5836 H 1 UNL1111111111 0.1608 101 H -7.9316 1.5899 -2.0906 H 1 UNL1111111111 0.1310 102 H -5.7921 1.5897 -1.5189 H 1 UNL1111111111 0.3402 103 H -8.8825 -3.2105 -1.6030 H 1 UNL1111111111 0.1539 104 H -11.1426 -3.1850 -0.9604 H 1 UNL1111111111 0.3384 105 H -9.9999 -1.3569 0.6201 H 1 UNL1111111111 0.1549 106 H -9.1066 -3.2475 1.7674 H 1 UNL1111111111 0.3372 107 H -6.9968 -2.1640 0.2042 H 1 UNL1111111111 0.1500 108 H 9.2316 -4.6847 1.2915 H 1 UNL1111111111 0.1702 @BOND 1 1 10 1 2 1 56 1 3 1 57 1 4 2 1 1 5 2 58 1 6 3 4 1 7 3 2 1 8 3 59 1 9 4 5 1 10 4 60 1 11 5 6 1 12 5 10 1 13 5 61 1 14 6 11 1 15 6 62 1 16 6 63 1 17 7 2 1 18 7 64 1 19 8 3 1 20 8 65 1 21 9 4 1 22 11 66 1 23 12 9 1 24 12 67 1 25 13 12 1 26 13 18 1 27 13 68 1 28 14 13 1 29 14 69 1 30 15 16 1 31 15 14 1 32 15 70 1 33 16 20 1 34 16 71 1 35 17 16 1 36 17 72 1 37 17 73 1 38 18 74 1 39 19 14 1 40 19 75 1 41 20 12 1 42 21 17 1 43 21 76 1 44 22 31 1 45 22 54 1 46 22 77 1 47 23 22 1 48 23 78 1 49 24 25 1 50 24 23 1 51 24 79 1 52 25 26 1 53 25 80 1 54 26 27 1 55 26 31 1 56 26 81 1 57 27 32 1 58 27 82 1 59 27 83 1 60 28 23 1 61 28 84 1 62 29 24 1 63 29 85 1 64 30 25 1 65 32 86 1 66 33 30 1 67 33 87 1 68 34 39 1 69 34 33 1 70 34 88 1 71 35 34 1 72 35 89 1 73 36 35 1 74 36 37 1 75 36 90 1 76 37 41 1 77 37 91 1 78 38 42 1 79 38 37 1 80 38 92 1 81 38 93 1 82 39 94 1 83 40 35 1 84 40 95 1 85 41 33 1 86 42 96 1 87 43 44 1 88 43 97 1 89 44 45 1 90 44 98 1 91 45 47 1 92 45 46 1 93 45 99 1 94 47 48 1 95 47 100 1 96 47 101 1 97 48 102 1 98 49 44 1 99 49 51 1 100 49 103 1 101 50 49 1 102 50 104 1 103 51 53 1 104 51 105 1 105 52 51 1 106 52 106 1 107 53 46 1 108 53 55 1 109 53 107 1 110 54 15 1 111 55 36 1 112 56 108 1