@MOLECULE butanone 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8325 0.5929 -0.0381 C.3 1 UNL1111111 -0.5592 2 C -0.4955 -0.0923 0.0137 C.2 1 UNL1111111 0.4959 3 C 0.7112 0.8149 0.0601 C.3 1 UNL1111111 -0.3650 4 C 2.0047 0.0155 -0.0499 C.3 1 UNL1111111 -0.4175 5 O -0.4041 -1.2927 0.0200 O.2 1 UNL1111111 -0.4525 6 H -1.9548 1.1603 -0.9692 H 1 UNL1111111 0.1724 7 H -1.9668 1.2889 0.7982 H 1 UNL1111111 0.1701 8 H -2.6544 -0.1384 0.0068 H 1 UNL1111111 0.1816 9 H 0.6981 1.3956 1.0050 H 1 UNL1111111 0.1619 10 H 0.6518 1.5655 -0.7526 H 1 UNL1111111 0.1594 11 H 2.0846 -0.7253 0.7580 H 1 UNL1111111 0.1584 12 H 2.8865 0.6621 -0.0034 H 1 UNL1111111 0.1401 13 H 2.0462 -0.5489 -0.9911 H 1 UNL1111111 0.1544 @BOND 1 7 1 1 2 9 3 1 3 12 4 1 4 13 4 1 5 4 3 1 6 4 11 1 7 1 2 1 8 1 8 1 9 1 6 1 10 5 2 2 11 2 3 1 12 3 10 1