@MOLECULE butene 12 11 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7686 -0.2608 0.2277 C.3 1 UNL1 -0.4316 2 C -0.5505 0.5591 -0.2047 C.3 1 UNL1 -0.2689 3 C 0.6631 -0.3100 -0.3052 C.2 1 UNL1 -0.1012 4 C 1.8356 0.0058 0.2440 C.2 1 UNL1 -0.3494 5 H 0.5217 -1.2303 -0.8713 H 1 UNL1 0.1390 6 H -1.9930 -1.0591 -0.4885 H 1 UNL1 0.1433 7 H -2.6610 0.3686 0.3146 H 1 UNL1 0.1421 8 H -1.6004 -0.7322 1.2033 H 1 UNL1 0.1470 9 H -0.7429 1.0391 -1.1875 H 1 UNL1 0.1468 10 H 2.0116 0.9049 0.8119 H 1 UNL1 0.1446 11 H 2.7139 -0.6150 0.1676 H 1 UNL1 0.1441 12 H -0.3905 1.3955 0.5054 H 1 UNL1 0.1442 @BOND 1 9 2 1 2 5 3 1 3 6 1 1 4 3 2 1 5 3 4 2 6 2 1 1 7 2 12 1 8 11 4 1 9 1 7 1 10 1 8 1 11 4 10 1