@MOLECULE methyl 2-acetamido-2-deoxy-beta-d-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-d-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-d-glucopyranoside 87 89 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6888 -0.3419 0.3929 O.3 1 UNL1111111111 -0.5171 2 O 2.2398 1.2748 0.2170 O.3 1 UNL1111111111 -0.3707 3 O -2.8765 -0.2590 0.6692 O.3 1 UNL1111111111 -0.3663 4 O -4.1838 0.4864 -1.0087 O.3 1 UNL1111111111 -0.5115 5 O 5.5495 0.2975 1.1923 O.3 1 UNL1111111111 -0.4773 6 O -2.2211 2.3020 -0.6274 O.3 1 UNL1111111111 -0.5567 7 O 2.6293 -1.2045 -1.2658 O.3 1 UNL1111111111 -0.5570 8 O -7.5172 -1.2797 0.6226 O.3 1 UNL1111111111 -0.5129 9 O 7.0203 -1.1783 0.3400 O.3 1 UNL1111111111 -0.3403 10 O -7.5644 -0.2129 -2.0823 O.3 1 UNL1111111111 -0.5130 11 O -0.1399 -3.0963 1.3149 O.3 1 UNL1111111111 -0.5353 12 O 4.7579 2.9168 2.6890 O.3 1 UNL1111111111 -0.5445 13 O -4.3178 1.3098 -3.8903 O.3 1 UNL1111111111 -0.5341 14 O 1.4753 3.8153 -1.4139 O.2 1 UNL1111111111 -0.5178 15 O -4.4658 -0.6546 3.4000 O.2 1 UNL1111111111 -0.5217 16 O 5.1197 -3.8273 -1.3366 O.2 1 UNL1111111111 -0.5200 17 N 0.3059 3.3274 0.4662 N.am 1 UNL1111111111 -0.6131 18 N -4.8812 -1.9932 1.6203 N.am 1 UNL1111111111 -0.6162 19 N 5.3650 -1.6590 -1.9642 N.am 1 UNL1111111111 -0.6019 20 C -1.6448 0.0575 0.0315 C.3 1 UNL1111111111 -0.0193 21 C 0.0231 1.9776 0.0045 C.3 1 UNL1111111111 0.0015 22 C -1.4392 1.5686 0.2871 C.3 1 UNL1111111111 0.0893 23 C 0.9790 1.0037 0.7531 C.3 1 UNL1111111111 0.2962 24 C -0.5957 -0.7973 0.7617 C.3 1 UNL1111111111 0.0670 25 C 3.2513 0.3245 0.5199 C.3 1 UNL1111111111 -0.0041 26 C 3.6297 -0.3143 -0.8320 C.3 1 UNL1111111111 0.0854 27 C -3.9057 -0.6424 -0.1865 C.3 1 UNL1111111111 0.2879 28 C -5.1327 -0.8655 0.7431 C.3 1 UNL1111111111 -0.0245 29 C 4.4314 1.1518 1.0619 C.3 1 UNL1111111111 0.0437 30 C 4.9142 -1.1628 -0.6707 C.3 1 UNL1111111111 -0.0083 31 C -6.3695 -1.1142 -0.1573 C.3 1 UNL1111111111 0.0539 32 C -6.5359 0.0441 -1.1665 C.3 1 UNL1111111111 0.0399 33 C -5.2189 0.2501 -1.9485 C.3 1 UNL1111111111 0.0358 34 C 6.0183 -0.2753 -0.0273 C.3 1 UNL1111111111 0.2757 35 C -0.6247 -2.2606 0.2917 C.3 1 UNL1111111111 -0.0206 36 C 4.1667 1.6517 2.4900 C.3 1 UNL1111111111 -0.0146 37 C -5.2276 1.5037 -2.8304 C.3 1 UNL1111111111 -0.0186 38 C 1.0510 4.1823 -0.3412 C.2 1 UNL1111111111 0.6261 39 C -4.5424 -1.7774 2.9535 C.2 1 UNL1111111111 0.6268 40 C 5.3520 -3.0272 -2.2149 C.2 1 UNL1111111111 0.6254 41 C 1.3180 5.5412 0.2434 C.3 1 UNL1111111111 -0.5312 42 C 8.1284 -0.5734 0.9885 C.3 1 UNL1111111111 -0.2001 43 C -4.2699 -3.0238 3.7441 C.3 1 UNL1111111111 -0.5306 44 C 5.6985 -3.4250 -3.6251 C.3 1 UNL1111111111 -0.5305 45 H -1.6590 -0.1497 -1.0594 H 1 UNL1111111111 0.1573 46 H 0.2232 1.9076 -1.1076 H 1 UNL1111111111 0.2128 47 H -1.7720 1.8441 1.3147 H 1 UNL1111111111 0.1457 48 H 0.9778 1.0910 1.8562 H 1 UNL1111111111 0.1190 49 H -0.7140 -0.7330 1.8687 H 1 UNL1111111111 0.1604 50 H 2.9206 -0.4487 1.2442 H 1 UNL1111111111 0.1595 51 H 3.7268 0.4622 -1.6251 H 1 UNL1111111111 0.1452 52 H -3.6224 -1.5075 -0.8156 H 1 UNL1111111111 0.1150 53 H -5.2798 0.0687 1.3612 H 1 UNL1111111111 0.2032 54 H 4.6698 2.0029 0.3836 H 1 UNL1111111111 0.1525 55 H 4.7092 -2.0373 0.0150 H 1 UNL1111111111 0.2117 56 H -6.3138 -2.0960 -0.6833 H 1 UNL1111111111 0.1477 57 H -6.8766 0.9795 -0.6675 H 1 UNL1111111111 0.1670 58 H -4.9682 -0.6427 -2.5656 H 1 UNL1111111111 0.1428 59 H 6.4047 0.5341 -0.6749 H 1 UNL1111111111 0.1094 60 H -0.0332 -2.4078 -0.6315 H 1 UNL1111111111 0.1427 61 H -1.6619 -2.6117 0.1395 H 1 UNL1111111111 0.1451 62 H -0.1548 3.6477 1.2982 H 1 UNL1111111111 0.3111 63 H 4.5533 0.9446 3.2472 H 1 UNL1111111111 0.1393 64 H 3.0942 1.8541 2.6675 H 1 UNL1111111111 0.1489 65 H -3.0831 1.8493 -0.7592 H 1 UNL1111111111 0.3447 66 H -5.0329 -2.9161 1.2546 H 1 UNL1111111111 0.3125 67 H 5.4508 -0.9899 -2.7093 H 1 UNL1111111111 0.3052 68 H -6.2034 1.6356 -3.3446 H 1 UNL1111111111 0.1699 69 H -4.9677 2.4145 -2.2631 H 1 UNL1111111111 0.1392 70 H 1.7620 -0.9348 -0.8944 H 1 UNL1111111111 0.3426 71 H -7.7525 -0.4601 1.1098 H 1 UNL1111111111 0.3235 72 H -7.5239 -1.1283 -2.4326 H 1 UNL1111111111 0.3174 73 H 0.8382 -3.0253 1.3722 H 1 UNL1111111111 0.3275 74 H 5.7184 2.8782 2.5025 H 1 UNL1111111111 0.3177 75 H 0.3945 6.1053 0.4218 H 1 UNL1111111111 0.1715 76 H 1.9360 6.1337 -0.4512 H 1 UNL1111111111 0.1864 77 H 1.8738 5.4718 1.1893 H 1 UNL1111111111 0.1792 78 H 8.8191 -1.4169 1.1184 H 1 UNL1111111111 0.1473 79 H 7.8287 -0.1726 1.9628 H 1 UNL1111111111 0.1374 80 H 8.5813 0.2031 0.3675 H 1 UNL1111111111 0.1187 81 H -3.3985 1.3507 -3.5532 H 1 UNL1111111111 0.3223 82 H -5.1527 -3.6719 3.8129 H 1 UNL1111111111 0.1748 83 H -3.9741 -2.7610 4.7741 H 1 UNL1111111111 0.1903 84 H -3.4445 -3.6088 3.3133 H 1 UNL1111111111 0.1828 85 H 5.0571 -2.9360 -4.3679 H 1 UNL1111111111 0.1695 86 H 5.5723 -4.5138 -3.7469 H 1 UNL1111111111 0.1853 87 H 6.7451 -3.1922 -3.8590 H 1 UNL1111111111 0.1734 @BOND 1 1 23 1 2 1 24 1 3 2 23 1 4 2 25 1 5 3 20 1 6 3 27 1 7 4 27 1 8 4 33 1 9 5 29 1 10 5 34 1 11 6 22 1 12 6 65 1 13 7 26 1 14 7 70 1 15 8 31 1 16 8 71 1 17 9 34 1 18 9 42 1 19 10 32 1 20 10 72 1 21 11 35 1 22 11 73 1 23 12 36 1 24 12 74 1 25 13 37 1 26 13 81 1 27 14 38 2 28 15 39 2 29 16 40 2 30 17 21 1 31 17 38 am 32 17 62 1 33 18 28 1 34 18 39 am 35 18 66 1 36 19 30 1 37 19 40 am 38 19 67 1 39 20 22 1 40 20 24 1 41 20 45 1 42 21 22 1 43 21 23 1 44 21 46 1 45 22 47 1 46 23 48 1 47 24 35 1 48 24 49 1 49 25 26 1 50 25 29 1 51 25 50 1 52 26 30 1 53 26 51 1 54 27 28 1 55 27 52 1 56 28 31 1 57 28 53 1 58 29 36 1 59 29 54 1 60 30 34 1 61 30 55 1 62 31 32 1 63 31 56 1 64 32 33 1 65 32 57 1 66 33 37 1 67 33 58 1 68 34 59 1 69 35 60 1 70 35 61 1 71 36 63 1 72 36 64 1 73 37 68 1 74 37 69 1 75 38 41 1 76 39 43 1 77 40 44 1 78 41 75 1 79 41 76 1 80 41 77 1 81 42 78 1 82 42 79 1 83 42 80 1 84 43 82 1 85 43 83 1 86 43 84 1 87 44 85 1 88 44 86 1 89 44 87 1