@MOLECULE acetoacetate 12 11 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.0170 1.0928 0.6733 O.2 1 UNL1 -0.4128 2 O -1.9008 -0.7085 0.8259 O.co2 1 UNL1 -0.4357 3 O -1.6440 0.8498 -0.7624 O.co2 1 UNL1 -0.0939 4 C 0.0748 -0.6878 -0.5827 C.3 1 UNL1 -0.4705 5 C 1.2137 0.0832 0.0531 C.2 1 UNL1 0.5042 6 C 2.5797 -0.4861 -0.1633 C.3 1 UNL1 -0.5492 7 C -1.2691 -0.1940 -0.0627 C.2 1 UNL1 0.5142 8 H 0.1512 -1.7730 -0.3440 H 1 UNL1 0.2059 9 H 0.1363 -0.6145 -1.6878 H 1 UNL1 0.1935 10 H 2.6418 -1.5469 0.1127 H 1 UNL1 0.1769 11 H 3.3320 0.0495 0.4407 H 1 UNL1 0.1889 12 H 2.8932 -0.3958 -1.2127 H 1 UNL1 0.1784 @BOND 1 9 4 1 2 12 6 1 3 3 7 ar 4 4 8 1 5 4 7 1 6 4 5 1 7 6 5 1 8 6 10 1 9 6 11 1 10 7 2 ar 11 5 1 2