@MOLECULE 2,4-hexanedione 18 17 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.7458 1.2842 0.1565 O.2 1 UNL1 -0.4542 2 O 2.1042 -1.1824 0.6230 O.2 1 UNL1 -0.4529 3 C -1.9303 -0.7624 -0.1593 C.3 1 UNL1 -0.3586 4 C 0.4907 -0.4194 -0.9254 C.3 1 UNL1 -0.5220 5 C -0.7418 0.1541 -0.2589 C.2 1 UNL1 0.5009 6 C -3.1385 -0.0348 0.4193 C.3 1 UNL1 -0.4175 7 C 1.6908 -0.2465 -0.0112 C.2 1 UNL1 0.5251 8 C 2.3045 1.1122 0.0494 C.3 1 UNL1 -0.5497 9 H 0.6595 0.1001 -1.8904 H 1 UNL1 0.1906 10 H 0.3648 -1.4921 -1.1751 H 1 UNL1 0.1869 11 H -1.6667 -1.6352 0.4781 H 1 UNL1 0.1745 12 H -2.1742 -1.1845 -1.1554 H 1 UNL1 0.1634 13 H -2.9157 0.3804 1.4125 H 1 UNL1 0.1602 14 H -4.0022 -0.7003 0.5195 H 1 UNL1 0.1435 15 H -3.4363 0.8133 -0.2110 H 1 UNL1 0.1535 16 H 1.5495 1.8756 0.3137 H 1 UNL1 0.2008 17 H 2.7394 1.4098 -0.9130 H 1 UNL1 0.1740 18 H 3.1026 1.1636 0.8054 H 1 UNL1 0.1815 @BOND 1 9 4 1 2 10 4 1 3 12 3 1 4 4 5 1 5 4 7 1 6 17 8 1 7 5 3 1 8 5 1 2 9 15 6 1 10 3 6 1 11 3 11 1 12 7 8 1 13 7 2 2 14 8 16 1 15 8 18 1 16 6 14 1 17 6 13 1