@MOLECULE 1-s-[(1e)-4-(methylsulfinyl)-n-(sulfooxy)butanimidoyl]-1-thio-beta-d-glucopyranose 25 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.5140 0.0975 -1.7105 S.3 1 UNL1 0.1555 2 S 3.0344 3.1716 0.5401 S.3 1 UNL1 2.3326 3 S -5.3275 1.1032 0.2289 S.O 1 UNL1 1.1999 4 O 1.6879 -1.7102 -0.5250 O.2 1 UNL1 -0.0344 5 O -1.8790 -1.7038 -0.5774 O.2 1 UNL1 -0.3201 6 O -1.4317 -4.0420 0.7950 O.2 1 UNL1 -0.2613 7 O 1.1661 -4.9779 0.9236 O.2 1 UNL1 -0.3718 8 O 2.1131 1.9505 -0.1903 O.2 1 UNL1 -0.4711 9 O 4.3511 -3.5922 0.0460 O.2 1 UNL1 -0.1279 10 O 4.3263 2.5650 0.6256 O.2 1 UNL1 -0.8285 11 O 2.3953 3.8215 1.6334 O.3 1 UNL1 -0.7906 12 O 3.0700 4.2450 -0.7007 O.2 1 UNL1 -0.3149 13 O -6.5097 1.8049 -0.1780 O.2 1 UNL1 -0.7329 14 N 0.7841 2.1962 0.0737 N.2 1 UNL1 -0.1296 15 C 0.4297 -1.3735 -0.7963 C.3 1 UNL1 -0.1362 16 C -0.7490 -2.0902 -0.3853 C.2 1 UNL1 0.2934 17 C -0.5224 -3.4111 0.3399 C.2 1 UNL1 0.2519 18 C 0.9147 -3.8931 0.4600 C.2 1 UNL1 0.3896 19 C 1.9358 -2.9886 -0.0181 C.2 1 UNL1 -0.3660 20 C -0.0197 1.3637 -0.4997 C.2 1 UNL1 0.1397 21 C 3.2390 -3.3056 0.0087 C.1 1 UNL1 0.5422 22 C -1.3911 1.3825 -0.2856 C.1 1 UNL1 -0.2691 23 C -2.6009 1.3238 -0.1097 C.1 1 UNL1 0.2083 24 C -3.9209 1.2018 0.0881 C.3 1 UNL1 -0.6391 25 C -5.8548 -0.2579 1.1580 C.3 1 UNL1 0.2803 @BOND 1 1 15 1 2 1 20 1 3 15 4 1 4 15 16 1 5 12 2 2 6 5 16 2 7 4 19 1 8 20 22 1 9 20 14 2 10 16 17 1 11 22 23 3 12 8 14 1 13 8 2 1 14 13 3 2 15 23 24 1 16 19 21 2 17 19 18 1 18 21 9 2 19 24 3 1 20 3 25 1 21 17 18 1 22 17 6 2 23 18 7 2 24 2 10 2 25 2 11 1