@MOLECULE 2-acetamido-4-o-(2-acetamido-2-deoxy-beta-d-galactopyranosyl)-2-deoxy-d-glucose 57 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1354 -0.5109 1.1327 O.3 1 UNL1111111111 -0.4855 2 O 0.6024 0.4934 0.1157 O.3 1 UNL1111111111 -0.3458 3 O -3.6865 2.5051 -0.1436 O.3 1 UNL1111111111 -0.5109 4 O -3.6275 -0.3077 -0.2815 O.3 1 UNL1111111111 -0.5336 5 O 2.6847 -0.3208 -1.3513 O.3 1 UNL1111111111 -0.4771 6 O -2.7374 -2.3321 3.2523 O.3 1 UNL1111111111 -0.5399 7 O 3.0744 1.8182 -0.0516 O.3 1 UNL1111111111 -0.4879 8 O 4.1506 2.0975 2.6618 O.3 1 UNL1111111111 -0.5608 9 O -0.5157 2.1299 -2.5444 O.2 1 UNL1111111111 -0.5472 10 O 3.2236 -3.6521 -0.4039 O.2 1 UNL1111111111 -0.4601 11 O -0.7612 -3.6235 -1.2053 O.2 1 UNL1111111111 -0.5658 12 N -0.7784 2.8316 -0.4151 N.am 1 UNL1111111111 -0.6000 13 N 0.4555 -1.7508 -1.5020 N.am 1 UNL1111111111 -0.5901 14 C -1.4287 1.5810 -0.0677 C.3 1 UNL1111111111 -0.0356 15 C -2.7925 1.7694 0.6371 C.3 1 UNL1111111111 0.0723 16 C -0.5258 0.7540 0.8919 C.3 1 UNL1111111111 0.2518 17 C -3.3797 0.3622 0.9309 C.3 1 UNL1111111111 0.0388 18 C -2.3936 -0.4472 1.7923 C.3 1 UNL1111111111 0.0162 19 C 1.7502 0.0202 0.8063 C.3 1 UNL1111111111 0.0393 20 C 2.3880 -1.0028 -0.1588 C.3 1 UNL1111111111 0.1071 21 C -2.8031 -1.9274 1.9044 C.3 1 UNL1111111111 -0.0183 22 C 2.6138 1.2494 1.1519 C.3 1 UNL1111111111 0.0855 23 CA 1.3858 -2.1585 -0.4466 C.3 1 UNL1111111111 -0.0943 24 C 3.8201 0.8699 2.0298 C.3 1 UNL1111111111 -0.0653 25 C -0.2756 2.9746 -1.7070 C.2 1 UNL1111111111 0.6387 26 C 2.1437 -3.4145 -0.8815 C.2 1 UNL1111111111 0.3480 27 C 0.4999 4.2269 -1.9920 C.3 1 UNL1111111111 -0.5166 28 C -0.6613 -2.5341 -1.7383 C.2 1 UNL1111111111 0.6044 29 C -1.6426 -1.9890 -2.7312 C.3 1 UNL1111111111 -0.5231 30 H -1.5818 0.9832 -1.0162 H 1 UNL1111111111 0.1969 31 H -2.7130 2.3841 1.5594 H 1 UNL1111111111 0.1477 32 H -0.2965 1.2384 1.8585 H 1 UNL1111111111 0.1114 33 H -4.3900 0.4445 1.3886 H 1 UNL1111111111 0.1718 34 H -2.2608 0.0046 2.7994 H 1 UNL1111111111 0.1444 35 H 1.4639 -0.5059 1.7470 H 1 UNL1111111111 0.1369 36 H 3.3350 -1.4006 0.2799 H 1 UNL1111111111 0.1517 37 H -0.5369 3.4611 0.3257 H 1 UNL1111111111 0.3085 38 H -3.8646 -2.1006 1.6381 H 1 UNL1111111111 0.1663 39 H -2.1651 -2.5769 1.2715 H 1 UNL1111111111 0.1531 40 H 1.9838 2.0146 1.6699 H 1 UNL1111111111 0.1338 41 HA 0.8209 -2.4260 0.4926 H 1 UNL1111111111 0.1792 42 H -3.8117 2.0747 -1.0200 H 1 UNL1111111111 0.3319 43 H -2.7878 -0.7085 -0.6183 H 1 UNL1111111111 0.3233 44 H 4.6735 0.5364 1.4110 H 1 UNL1111111111 0.1424 45 H 3.5846 0.1152 2.7960 H 1 UNL1111111111 0.1226 46 H 3.0064 -0.9545 -2.0316 H 1 UNL1111111111 0.3077 47 H 0.4637 -0.7503 -1.7117 H 1 UNL1111111111 0.3509 48 H -1.8127 -2.4028 3.5519 H 1 UNL1111111111 0.3134 49 H 3.6794 2.5645 0.1660 H 1 UNL1111111111 0.3081 50 H 1.6611 -4.0777 -1.6076 H 1 UNL1111111111 0.1469 51 H 1.1303 4.5532 -1.1582 H 1 UNL1111111111 0.1676 52 H 1.1705 4.0559 -2.8532 H 1 UNL1111111111 0.1929 53 H -0.1749 5.0511 -2.2648 H 1 UNL1111111111 0.1799 54 H 4.9524 2.0004 3.2080 H 1 UNL1111111111 0.3197 55 H -1.1477 -1.6664 -3.6608 H 1 UNL1111111111 0.1885 56 H -2.3865 -2.7578 -2.9983 H 1 UNL1111111111 0.1906 57 H -2.1933 -1.1197 -2.3492 H 1 UNL1111111111 0.1676 @BOND 1 1 16 1 2 1 18 1 3 2 16 1 4 2 19 1 5 3 15 1 6 3 42 1 7 4 17 1 8 4 43 1 9 5 20 1 10 5 46 1 11 6 21 1 12 6 48 1 13 7 22 1 14 7 49 1 15 8 24 1 16 8 54 1 17 9 25 2 18 10 26 2 19 11 28 2 20 12 14 1 21 12 25 am 22 12 37 1 23 13 23 1 24 13 28 am 25 13 47 1 26 14 15 1 27 14 16 1 28 14 30 1 29 15 17 1 30 15 31 1 31 16 32 1 32 17 18 1 33 17 33 1 34 18 21 1 35 18 34 1 36 19 20 1 37 19 22 1 38 19 35 1 39 20 23 1 40 20 36 1 41 21 38 1 42 21 39 1 43 22 24 1 44 22 40 1 45 23 26 1 46 23 41 1 47 24 44 1 48 24 45 1 49 25 27 1 50 26 50 1 51 27 51 1 52 27 52 1 53 27 53 1 54 28 29 1 55 29 55 1 56 29 56 1 57 29 57 1