@MOLECULE mesylate anion 5 3 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.3286 0.0371 0.0002 S.3 1 UNL1 1.3726 2 O -4.2307 0.0562 -0.0019 O.2 2 UNL2 -0.4354 3 O 2.2027 1.1566 -0.0004 O.2 1 UNL1 -0.6889 4 O 1.6872 -1.3367 -0.0003 O.2 1 UNL1 -0.6838 5 C -3.0922 0.0661 0.0031 C.2 2 UNL2 0.4354 @BOND 1 2 5 2 2 3 1 2 3 4 1 2