@MOLECULE 2-deoxy-2-(trimethylammonio)-alpha-d-allopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-d-allopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-d-allopyranosyl-(1->4)-2-acetamido-2-deoxy-d-allopyranose 57 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0211 1.6296 1.2771 C.3 1 UNK1 0.3222 2 C -3.3133 0.9413 1.6409 C.2 1 UNK1 0.4526 3 C -3.3798 -0.5053 1.7144 C.2 1 UNK1 -0.2713 4 C -2.3434 -1.3639 1.8729 C.1 1 UNK1 0.4955 5 O -1.5206 -2.1473 1.9978 O.2 1 UNK1 -0.0075 6 C -1.8028 2.7681 0.7190 C.1 1 UNK1 -0.5841 7 C 2.9207 1.6684 1.1058 C.2 1 UNK1 0.3893 8 C 2.6109 0.3788 1.4887 C.2 1 UNK1 -0.3255 9 C 1.2716 -0.0333 1.6625 C.2 1 UNK1 0.1929 10 C 0.2805 1.0374 1.4449 C.3 1 UNK1 0.4276 11 O 0.5542 2.2721 1.0884 O.3 1 UNK1 0.0333 12 C 1.8907 2.5878 0.9176 C.3 1 UNK1 -0.3929 13 C 2.0935 -3.1294 -1.0932 C.1 1 UNL1 0.3171 14 C 3.4201 -3.1392 -0.8837 C.1 1 UNL1 -0.2785 15 C 4.6274 -3.0787 -0.6710 C.1 1 UNL1 0.3725 16 C 4.4805 3.3234 0.4786 C.3 1 UNK1 0.6083 17 O 3.5046 4.1619 0.3113 O.3 1 UNK1 -0.5145 18 C 0.8835 -3.0577 -1.2537 C.1 1 UNL1 -0.3410 19 C -3.7983 1.0298 -2.1264 C.2 1 UNL1 0.3819 20 C -2.4125 1.6758 -2.1220 C.2 1 UNL1 0.4191 21 C -1.3146 0.7265 -2.0234 C.2 1 UNL1 -0.2423 22 C -1.5585 -0.6231 -1.8185 C.2 1 UNL1 0.5153 23 O -2.7480 -1.2277 -1.6998 O.2 1 UNL1 -0.1289 24 C -3.8524 -0.3665 -1.7473 C.2 1 UNL1 -0.3375 25 O -3.9738 -4.3411 -0.5187 O.2 1 UNL1 -0.3624 26 N -4.6333 -1.1196 1.5895 N.2 1 UNK1 -0.4833 27 C -5.6561 -0.9247 2.2783 C.1 0 UNK0 0.5835 28 C -4.0763 -3.2768 -0.8991 C.2 1 UNL1 0.3777 29 O -6.7470 -0.9413 2.6867 O.2 0 UNK0 -0.2729 30 C -1.7349 3.9309 0.1332 C.1 1 UNK1 0.6258 31 O -1.6671 4.9645 -0.3652 O.3 1 UNK1 -0.1184 32 O -4.2840 1.6390 1.8123 O.2 1 UNK1 -0.3750 33 O -0.9844 0.7332 1.6276 O.3 1 UNK1 -0.2911 34 N 0.8779 -1.2406 1.9697 N.am 1 UNK1 -0.5532 35 C 1.8928 -2.2356 2.1747 C.2 1 UNK1 0.3932 36 C 3.3224 -1.7726 1.9865 C.3 1 UNK1 0.1235 37 O 1.5651 -3.3522 2.4680 O.2 1 UNK1 -0.3269 38 C 2.1271 3.9389 0.4847 C.2 1 UNK1 0.6471 39 O 1.3801 4.8419 0.2683 O.2 1 UNK1 -0.3701 40 O 3.6033 -0.5971 1.6817 O.2 1 UNK1 -0.0115 41 O 4.1867 2.0707 0.8962 O.2 1 UNK1 -0.4020 42 N 5.9071 -3.1578 -0.4169 N.2 1 UNL1 -0.4411 43 C 6.8200 -2.3088 -0.2607 C.1 1 UNL1 0.6837 44 C 5.7171 0.6756 -1.5200 C.2 2 UNL2 0.5617 45 O 7.8511 -1.8226 -0.0467 O.2 1 UNL1 -0.2270 46 O 5.8654 -0.4492 -1.2707 O.2 2 UNL2 -0.6477 47 C -0.4776 -2.8170 -1.4121 C.2 1 UNL1 0.7227 48 O -1.5021 -3.4149 -1.3597 O.2 1 UNL1 -0.3842 49 O -0.5017 -1.4004 -1.7018 O.3 1 UNL1 -0.4472 50 C 3.7054 0.8426 -2.0263 C.3 1 UNL1 0.2487 51 C 1.1466 0.9963 -2.1162 C.1 1 UNL1 0.4910 52 C 2.4607 0.9549 -2.0677 C.1 1 UNL1 -0.7127 53 N -0.0237 1.1717 -2.1080 N.pl3 1 UNL1 -0.2423 54 C -5.0173 -0.9603 -1.4247 C.1 1 UNL1 0.5943 55 O -6.0657 -1.3647 -1.1883 O.2 1 UNL1 -0.1322 56 O -2.2882 2.8715 -2.1372 O.2 1 UNL1 -0.3849 57 O -4.7818 1.6741 -2.3880 O.2 1 UNL1 -0.3704 @BOND 1 57 19 2 2 56 20 2 3 19 20 1 4 19 24 1 5 20 21 1 6 51 53 1 7 51 52 3 8 53 21 1 9 52 50 1 10 21 22 2 11 22 49 1 12 22 23 1 13 24 23 1 14 24 54 2 15 49 47 1 16 44 46 2 17 54 55 2 18 47 48 2 19 47 18 1 20 18 13 3 21 13 14 1 22 28 25 2 23 14 15 3 24 15 42 1 25 42 43 2 26 31 30 1 27 43 45 2 28 30 6 3 29 39 38 2 30 17 16 1 31 17 38 1 32 16 41 1 33 38 12 1 34 6 1 1 35 41 7 1 36 12 11 1 37 12 7 1 38 11 10 1 39 7 8 2 40 1 33 1 41 1 2 1 42 10 33 1 43 10 9 1 44 8 9 1 45 8 40 1 46 26 3 1 47 26 27 2 48 2 3 1 49 2 32 2 50 9 34 2 51 40 36 1 52 3 4 2 53 4 5 2 54 34 35 1 55 36 35 1 56 35 37 2 57 27 29 2