@MOLECULE pinacolone 19 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.3414 -1.2358 0.0000 O.2 1 UNL1 -0.4752 2 C 0.6381 0.0619 0.0001 C.3 1 UNL1 0.0176 3 C 1.1639 -0.6427 1.2585 C.3 1 UNL1 -0.4523 4 C 1.1626 -0.6382 -1.2615 C.3 1 UNL1 -0.4523 5 C 1.0917 1.5223 0.0023 C.3 1 UNL1 -0.4584 6 C -0.8850 -0.1173 0.0004 C.2 1 UNL1 0.4773 7 C -1.8190 1.0573 0.0003 C.3 1 UNL1 -0.5507 8 H 0.7961 -0.1666 2.1732 H 1 UNL1 0.1452 9 H 0.8452 -1.6947 1.2842 H 1 UNL1 0.1658 10 H 2.2582 -0.6302 1.2936 H 1 UNL1 0.1492 11 H 0.8441 -1.6902 -1.2903 H 1 UNL1 0.1657 12 H 2.2569 -0.6253 -1.2976 H 1 UNL1 0.1492 13 H 0.7936 -0.1588 -2.1740 H 1 UNL1 0.1452 14 H 2.1874 1.5878 0.0022 H 1 UNL1 0.1528 15 H 0.7419 2.0583 0.8915 H 1 UNL1 0.1470 16 H 0.7414 2.0612 -0.8850 H 1 UNL1 0.1470 17 H -2.4822 1.0106 0.8783 H 1 UNL1 0.1805 18 H -2.4761 1.0155 -0.8825 H 1 UNL1 0.1805 19 H -1.3300 2.0340 0.0049 H 1 UNL1 0.1660 @BOND 1 13 4 1 2 12 4 1 3 11 4 1 4 4 2 1 5 16 5 1 6 18 7 1 7 1 6 2 8 2 6 1 9 2 5 1 10 2 3 1 11 7 6 1 12 7 19 1 13 7 17 1 14 14 5 1 15 5 15 1 16 3 9 1 17 3 10 1 18 3 8 1