@MOLECULE butyronitrile 12 11 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.4160 0.0057 -0.0015 C.3 1 UNL1 -0.4401 2 H 3.1431 -0.8162 -0.0043 H 1 UNL1 0.1503 3 H 2.6215 0.6206 -0.8856 H 1 UNL1 0.1470 4 H 2.6256 0.6182 0.8834 H 1 UNL1 0.1470 5 C 0.9856 -0.5233 0.0016 C.3 1 UNL1 -0.2357 6 H 0.8184 -1.1693 0.8863 H 1 UNL1 0.1475 7 H 0.8158 -1.1721 -0.8807 H 1 UNL1 0.1475 8 C -0.0234 0.6399 0.0010 C.3 1 UNL1 -0.2668 9 H 0.1515 1.2951 -0.8857 H 1 UNL1 0.1764 10 H 0.1500 1.2949 0.8881 H 1 UNL1 0.1763 11 C -1.3766 0.1366 -0.0002 C.1 1 UNL1 0.1141 12 N -2.4594 -0.2703 -0.0009 N.1 1 UNL1 -0.2636 @BOND 1 9 8 1 2 3 1 1 3 7 5 1 4 2 1 1 5 1 5 1 6 1 4 1 7 12 11 3 8 11 8 1 9 8 5 1 10 8 10 1 11 5 6 1