@MOLECULE propionitrile 9 8 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.6299 0.4808 -0.0001 C.3 1 UNL1 -0.4258 2 H 2.6538 0.0906 -0.0072 H 1 UNL1 0.1540 3 H 1.5158 1.1280 -0.8793 H 1 UNL1 0.1573 4 H 1.5253 1.1174 0.8882 H 1 UNL1 0.1572 5 C 0.6104 -0.6605 -0.0000 C.3 1 UNL1 -0.2424 6 H 0.7710 -1.3190 0.8878 H 1 UNL1 0.1739 7 H 0.7707 -1.3193 -0.8876 H 1 UNL1 0.1739 8 C -0.7357 -0.1349 -0.0001 C.1 1 UNL1 0.1163 9 N -1.8109 0.2916 0.0001 N.1 1 UNL1 -0.2644 @BOND 1 7 5 1 2 3 1 1 3 2 1 1 4 1 5 1 5 1 4 1 6 8 5 1 7 8 9 3 8 5 6 1