@MOLECULE methylchloroisothiazolinone 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 CL -2.6689 -0.1830 0.0036 Cl 1 UNL1111111111 0.0145 2 S -0.0735 1.3430 -0.0034 S.2 1 UNL1111111111 0.3977 3 O 2.1694 -1.7410 0.0013 O.2 1 UNL1111111111 -0.4773 4 N 1.4337 0.4201 -0.0198 N.ar 1 UNL1111111111 -0.5969 5 C 1.2455 -0.9646 -0.0030 C.ar 1 UNL1111111111 0.5740 6 C 2.7302 1.0680 0.0164 C.3 1 UNL1111111111 -0.2053 7 C -0.2079 -1.2617 -0.0004 C.ar 1 UNL1111111111 -0.2946 8 C -0.9907 -0.1725 0.0008 C.ar 1 UNL1111111111 -0.0949 9 H 3.5299 0.2937 -0.0059 H 1 UNL1111111111 0.1825 10 H 2.8675 1.6595 0.9402 H 1 UNL1111111111 0.1456 11 H 2.8801 1.7239 -0.8608 H 1 UNL1111111111 0.1469 12 H -0.5151 -2.3002 0.0012 H 1 UNL1111111111 0.2080 @BOND 1 1 8 1 2 2 4 ar 3 2 8 ar 4 3 5 2 5 4 5 ar 6 4 6 1 7 5 7 ar 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 ar 12 7 12 1