@MOLECULE acetylacetone 15 14 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9330 -1.0838 0.2937 C.3 1 UNL1 -0.5497 2 C -1.2151 0.1635 -0.1052 C.2 1 UNL1 0.5186 3 O -1.5523 1.2599 0.2604 O.2 1 UNL1 -0.4518 4 C -0.0005 -0.0079 -0.9955 C.3 1 UNL1 -0.5162 5 C 1.2154 -0.1651 -0.1042 C.2 1 UNL1 0.5186 6 C 1.9226 1.0898 0.2895 C.3 1 UNL1 -0.5499 7 O 1.5628 -1.2571 0.2650 O.2 1 UNL1 -0.4517 8 H -2.4424 -1.5488 -0.5617 H 1 UNL1 0.1785 9 H -2.6975 -0.8838 1.0606 H 1 UNL1 0.1833 10 H -1.2372 -1.8337 0.7052 H 1 UNL1 0.1898 11 H 0.1048 0.8662 -1.6684 H 1 UNL1 0.1894 12 H -0.1057 -0.8937 -1.6532 H 1 UNL1 0.1893 13 H 2.6794 0.9016 1.0668 H 1 UNL1 0.1833 14 H 1.2189 1.8411 0.6848 H 1 UNL1 0.1901 15 H 2.4395 1.5477 -0.5652 H 1 UNL1 0.1786 @BOND 1 11 4 1 2 12 4 1 3 4 2 1 4 4 5 1 5 15 6 1 6 8 1 1 7 2 3 2 8 2 1 1 9 5 7 2 10 5 6 1 11 6 14 1 12 6 13 1 13 1 10 1 14 1 9 1