@MOLECULE valeronitrile 15 14 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.9402 0.5084 0.0005 C.3 1 UNL1 -0.4367 2 H 3.9019 -0.0172 0.0004 H 1 UNL1 0.1429 3 H 2.9196 1.1561 -0.8840 H 1 UNL1 0.1460 4 H 2.9193 1.1561 0.8841 H 1 UNL1 0.1459 5 C 1.7782 -0.4841 -0.0002 C.3 1 UNL1 -0.2499 6 H 1.8506 -1.1465 0.8839 H 1 UNL1 0.1371 7 H 1.8509 -1.1472 -0.8836 H 1 UNL1 0.1371 8 C 0.4350 0.2547 -0.0008 C.3 1 UNL1 -0.2584 9 H 0.3662 0.9191 -0.8841 H 1 UNL1 0.1501 10 H 0.3662 0.9205 0.8816 H 1 UNL1 0.1501 11 C -0.7323 -0.7478 0.0001 C.3 1 UNL1 -0.2686 12 H -0.6579 -1.4205 0.8879 H 1 UNL1 0.1760 13 H -0.6586 -1.4216 -0.8869 H 1 UNL1 0.1760 14 C -1.9956 -0.0489 0.0002 C.1 1 UNL1 0.1156 15 N -3.0052 0.5160 0.0001 N.1 1 UNL1 -0.2634 @BOND 1 13 11 1 2 9 8 1 3 3 1 1 4 7 5 1 5 8 5 1 6 8 11 1 7 8 10 1 8 5 1 1 9 5 6 1 10 15 14 3 11 11 14 1 12 11 12 1 13 2 1 1 14 1 4 1