@MOLECULE acetyl cyanide 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.0142 1.1957 0.0004 O.2 1 UNL111111111 -0.3546 2 N 2.1151 -0.1082 0.0006 N.1 1 UNL111111111 -0.1629 3 C -1.2287 -1.1820 0.0002 C.3 1 UNL111111111 -0.5358 4 C -0.4914 0.1136 -0.0007 C.2 1 UNL111111111 0.4984 5 C 0.9651 -0.0114 -0.0009 C.1 1 UNL111111111 -0.0132 6 H -0.9957 -1.7855 0.8920 H 1 UNL111111111 0.1881 7 H -0.9803 -1.7975 -0.8789 H 1 UNL111111111 0.1878 8 H -2.3209 -1.0252 -0.0099 H 1 UNL111111111 0.1923 @BOND 1 7 3 1 2 8 3 1 3 5 4 1 4 5 2 3 5 4 3 1 6 4 1 2 7 3 6 1