@MOLECULE methyl 2-acetamido-2-deoxy-3-o-beta-d-glucopyranuronosyl-beta-d-glucopyranoside 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4037 0.0159 0.0647 O.3 1 UNL1111111111 -0.4570 2 O 3.2876 0.8767 0.6667 O.3 1 UNL1111111111 -0.4591 3 O -2.2250 -0.1099 -1.3191 O.3 1 UNL1111111111 -0.3996 4 O 0.7541 2.5830 -1.1568 O.3 1 UNL1111111111 -0.5806 5 O 3.8603 -1.3149 0.8175 O.3 1 UNL1111111111 -0.3834 6 O -2.2014 -2.9655 0.0921 O.3 1 UNL1111111111 -0.5573 7 O -3.2374 -1.3212 2.5111 O.3 1 UNL1111111111 -0.5405 8 O -4.6311 0.7703 1.2545 O.3 1 UNL1111111111 -0.5575 9 O 4.3967 3.4940 0.5915 O.3 1 UNL1111111111 -0.5371 10 O -3.9995 2.8346 -0.4851 O.3 1 UNL1111111111 -0.6016 11 O -1.9332 2.7200 -1.2798 O.2 1 UNL1111111111 -0.5037 12 O 0.4830 -3.2687 0.1588 O.2 1 UNL1111111111 -0.5736 13 N 1.7908 -1.9624 -1.1372 N.am 1 UNL1111111111 -0.6134 14 C 0.8204 0.2488 -0.6237 C.3 1 UNL1111111111 0.0513 15 C 1.7986 -0.8634 -0.1668 C.3 1 UNL1111111111 -0.0292 16 C 1.1810 1.6810 -0.1660 C.3 1 UNL1111111111 0.0902 17 C 2.6984 1.9234 -0.0872 C.3 1 UNL1111111111 0.0425 18 C 3.2590 -0.3614 -0.0157 C.3 1 UNL1111111111 0.2825 19 C -1.3130 -0.8574 -0.5498 C.3 1 UNL1111111111 0.2764 20 C -1.9269 -1.6838 0.6096 C.3 1 UNL1111111111 0.0713 21 C -3.2649 -1.1277 1.1120 C.3 1 UNL1111111111 0.1164 22 C -3.3405 0.3873 0.8398 C.3 1 UNL1111111111 0.0558 23 C -3.1937 0.6579 -0.6684 C.3 1 UNL1111111111 -0.0017 24 C 3.0248 3.1904 0.7160 C.3 1 UNL1111111111 -0.0134 25 C -2.8944 2.1314 -0.8717 C.2 1 UNL1111111111 0.6274 26 C 1.1513 -3.1543 -0.8518 C.2 1 UNL1111111111 0.6335 27 C 5.1135 -0.9179 1.3498 C.3 1 UNL1111111111 -0.1841 28 C 1.3037 -4.2449 -1.8704 C.3 1 UNL1111111111 -0.5310 29 H 0.6630 0.2327 -1.7256 H 1 UNL1111111111 0.1553 30 H 1.4514 -1.2440 0.8445 H 1 UNL1111111111 0.2202 31 H 0.6741 1.9122 0.8002 H 1 UNL1111111111 0.1514 32 H 3.1537 1.9753 -1.1022 H 1 UNL1111111111 0.1515 33 H 3.8218 -0.2687 -0.9675 H 1 UNL1111111111 0.1071 34 H -0.8649 -1.4958 -1.3444 H 1 UNL1111111111 0.1544 35 H -1.1958 -1.7625 1.4563 H 1 UNL1111111111 0.1825 36 H -4.1327 -1.6794 0.6849 H 1 UNL1111111111 0.1616 37 H -2.5863 0.9355 1.4509 H 1 UNL1111111111 0.1571 38 H -4.1432 0.3919 -1.2134 H 1 UNL1111111111 0.1939 39 H 2.3921 -1.8722 -1.9402 H 1 UNL1111111111 0.3103 40 H 2.7723 3.0804 1.7855 H 1 UNL1111111111 0.1312 41 H 2.5146 4.0760 0.2856 H 1 UNL1111111111 0.1662 42 H -0.2235 2.5670 -1.2505 H 1 UNL1111111111 0.3633 43 H -1.3813 -3.5157 0.1494 H 1 UNL1111111111 0.3507 44 H -4.0474 -0.9351 2.9129 H 1 UNL1111111111 0.3301 45 H -4.8166 1.7006 0.9919 H 1 UNL1111111111 0.3430 46 H 5.4534 -1.8283 1.8614 H 1 UNL1111111111 0.1482 47 H 4.9799 -0.1030 2.0699 H 1 UNL1111111111 0.1415 48 H 5.8101 -0.6326 0.5578 H 1 UNL1111111111 0.1210 49 H 4.9311 2.7251 0.8813 H 1 UNL1111111111 0.3174 50 H 2.3310 -4.6374 -1.8911 H 1 UNL1111111111 0.1802 51 H 1.0415 -3.9192 -2.8853 H 1 UNL1111111111 0.1761 52 H 0.6452 -5.0949 -1.6207 H 1 UNL1111111111 0.1923 53 H -3.9153 3.8156 -0.5768 H 1 UNL1111111111 0.3700 @BOND 1 1 14 1 2 1 19 1 3 2 17 1 4 2 18 1 5 3 19 1 6 3 23 1 7 4 16 1 8 4 42 1 9 5 18 1 10 5 27 1 11 6 20 1 12 6 43 1 13 7 21 1 14 7 44 1 15 8 22 1 16 8 45 1 17 9 24 1 18 9 49 1 19 10 25 1 20 10 53 1 21 11 25 2 22 12 26 2 23 13 15 1 24 13 26 am 25 13 39 1 26 14 15 1 27 14 16 1 28 14 29 1 29 15 18 1 30 15 30 1 31 16 17 1 32 16 31 1 33 17 24 1 34 17 32 1 35 18 33 1 36 19 20 1 37 19 34 1 38 20 21 1 39 20 35 1 40 21 22 1 41 21 36 1 42 22 23 1 43 22 37 1 44 23 25 1 45 23 38 1 46 24 40 1 47 24 41 1 48 26 28 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 50 1 53 28 51 1 54 28 52 1