@MOLECULE 2-oxocanone 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.5861 -1.1986 -0.4136 O.3 1 UNL111111111 -0.2272 2 C 0.5204 -1.7245 0.2904 C.3 1 UNL111111111 -0.3332 3 C 1.6862 -0.7775 0.5745 C.3 1 UNL111111111 -0.1701 4 C 1.9941 0.2064 -0.5559 C.3 1 UNL111111111 -0.4259 5 C 0.8953 1.2407 -0.8416 C.3 1 UNL111111111 -0.2112 6 C 0.1781 1.7868 0.4001 C.3 1 UNL111111111 -0.4349 7 C -0.7991 0.7963 1.0593 C.3 1 UNL111111111 -0.4024 8 C -1.3403 -0.1559 0.0346 C.2 1 UNL111111111 0.3457 9 O -2.4156 -0.0451 -0.4973 O.2 1 UNL111111111 -0.3180 10 H 0.1418 -2.1862 1.2210 H 1 UNL111111111 0.1885 11 H 0.8217 -2.5261 -0.4199 H 1 UNL111111111 0.2426 12 H 1.5264 -0.2226 1.5182 H 1 UNL111111111 0.1457 13 H 2.5897 -1.3967 0.7650 H 1 UNL111111111 0.1313 14 H 2.9363 0.7380 -0.3115 H 1 UNL111111111 0.1690 15 H 2.2005 -0.3581 -1.4882 H 1 UNL111111111 0.1836 16 H 1.3487 2.0912 -1.3922 H 1 UNL111111111 0.1119 17 H 0.1598 0.8148 -1.5556 H 1 UNL111111111 0.1849 18 H 0.9233 2.1231 1.1457 H 1 UNL111111111 0.2047 19 H -0.3841 2.6982 0.1057 H 1 UNL111111111 0.1882 20 H -0.3256 0.2570 1.8997 H 1 UNL111111111 0.2365 21 H -1.6457 1.3570 1.5147 H 1 UNL111111111 0.1902 @BOND 1 17 5 1 2 15 4 1 3 16 5 1 4 5 4 1 5 5 6 1 6 4 14 1 7 4 3 1 8 9 8 2 9 11 2 1 10 1 8 1 11 1 2 1 12 8 7 1 13 19 6 1 14 2 3 1 15 2 10 1 16 6 7 1 17 6 18 1 18 3 13 1 19 3 12 1 20 7 21 1 21 7 20 1