@MOLECULE acrylonitrile 7 6 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.6786 -0.3730 0.0001 C.2 1 UNL1 -0.2139 2 H 2.7222 -0.0852 0.0002 H 1 UNL1 0.1573 3 H 1.5357 -1.4467 -0.0004 H 1 UNL1 0.1583 4 C 0.6765 0.5099 -0.0000 C.2 1 UNL1 -0.1554 5 H 0.8425 1.5942 0.0001 H 1 UNL1 0.1808 6 C -0.6858 0.1067 -0.0001 C.1 1 UNL1 0.1105 7 N -1.7985 -0.2134 0.0001 N.1 1 UNL1 -0.2376 @BOND 1 3 1 1 2 6 4 1 3 6 7 3 4 4 1 2 5 4 5 1 6 1 2 1