@MOLECULE 1-s-[(1e)-5-(methylsulfanyl)-n-(sulfonatooxy)pentanimidoyl]-1-thio-beta-d-glucopyranose 25 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.2843 1.4723 -1.9161 S.3 1 UNL1 0.3626 2 S 2.8507 -5.6379 -0.2111 S.3 1 UNL1 -0.5612 3 S -6.5687 -0.1477 0.7245 S.3 2 UNL2 1.7836 4 O 1.2684 1.5020 0.4950 O.2 1 UNL1 -0.1210 5 O 3.0097 4.7962 0.6422 O.2 1 UNL1 -0.2818 6 O 4.4480 2.5144 1.7918 O.2 1 UNL1 -0.3808 7 O 2.4830 3.6981 -2.0265 O.2 1 UNL1 -0.3432 8 O 2.9367 -0.8447 2.1964 O.2 1 UNL1 -0.1434 9 O -2.7164 -0.0260 -0.1252 O.2 1 UNL1 0.0530 10 O -7.6218 -1.0839 0.5348 O.2 2 UNL2 -0.7308 11 O -5.1615 -0.2989 0.5714 O.2 2 UNL2 -0.7520 12 O -7.0296 1.2835 0.0215 O.2 2 UNL2 -0.3006 13 N -1.7805 0.4577 -0.6497 N.2 1 UNL1 0.0627 14 C 2.9251 3.6494 0.3228 C.2 1 UNL1 0.2708 15 C 3.4076 2.4913 1.1886 C.2 1 UNL1 0.3943 16 C 2.2561 3.1752 -0.9638 C.2 1 UNL1 0.3243 17 C 2.4999 1.3640 1.1392 C.2 1 UNL1 -0.3443 18 C 1.3600 2.0611 -0.7393 C.3 1 UNL1 -0.1827 19 C 2.7377 0.1672 1.6879 C.1 1 UNL1 0.5415 20 C -0.5696 0.1830 -1.0422 C.2 1 UNL1 -0.1560 21 C 0.0851 -1.0305 -0.8595 C.1 1 UNL1 -0.0507 22 C 0.6948 -2.0757 -0.7084 C.1 1 UNL1 -0.0060 23 C 1.3849 -3.2277 -0.5447 C.3 1 UNL1 -0.0879 24 C 2.0131 -4.2631 -0.4016 C.1 1 UNL1 0.0751 25 C 3.6144 -6.8875 -0.0402 C.3 1 UNL1 0.5744 @BOND 1 7 16 2 2 1 20 1 3 1 18 1 4 20 21 1 5 20 13 2 6 16 18 1 7 16 14 1 8 21 22 3 9 18 4 1 10 22 23 1 11 13 9 1 12 23 24 1 13 24 2 3 14 2 25 1 15 12 3 2 16 14 5 2 17 14 15 1 18 4 17 1 19 10 3 2 20 11 3 2 21 17 15 1 22 17 19 2 23 15 6 2 24 19 8 2