@MOLECULE chloroacetonitrile 6 5 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0264 0.9013 -0.0000 C.3 1 UNL11111111 -0.1907 2 C 1.2531 0.1511 -0.0000 C.1 1 UNL11111111 0.0795 3 N 2.2328 -0.4620 0.0000 N.1 1 UNL11111111 -0.1936 4 CL -1.3106 -0.2617 0.0000 Cl 1 UNL11111111 -0.0780 5 H -0.0875 1.5426 0.9024 H 1 UNL11111111 0.1914 6 H -0.0878 1.5424 -0.9023 H 1 UNL11111111 0.1914 @BOND 1 6 1 1 2 1 2 1 3 1 4 1 4 1 5 1 5 2 3 3