@MOLECULE 4,5-dioxopentanoic acid 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.2937 -0.5414 0.3957 O.3 1 UNL11111111 -0.5594 2 O 1.5400 -1.6273 -0.2883 O.2 1 UNL11111111 -0.3944 3 O -2.3741 1.2837 -0.4915 O.2 1 UNL11111111 -0.5122 4 O 3.2684 0.9188 0.6179 O.2 1 UNL11111111 -0.3602 5 C 0.2497 0.3604 0.0382 C.3 1 UNL11111111 -0.3641 6 C -0.9555 -0.5595 0.2207 C.3 1 UNL11111111 -0.3298 7 C 1.4987 -0.4295 -0.1998 C.2 1 UNL11111111 0.3652 8 C -2.2255 0.1925 -0.0092 C.2 1 UNL11111111 0.6439 9 C 2.7752 0.3906 -0.3425 C.2 1 UNL11111111 0.2338 10 H 0.3818 1.0145 0.9322 H 1 UNL11111111 0.1909 11 H 0.0754 1.0763 -0.8022 H 1 UNL11111111 0.1956 12 H -0.9035 -1.4302 -0.4814 H 1 UNL11111111 0.2028 13 H -0.9493 -1.0299 1.2301 H 1 UNL11111111 0.1932 14 H 3.2007 0.4639 -1.3505 H 1 UNL11111111 0.1358 15 H -4.1624 -0.0903 0.2476 H 1 UNL11111111 0.3589 @BOND 1 14 9 1 2 11 5 1 3 3 8 2 4 12 6 1 5 9 7 1 6 9 4 2 7 2 7 2 8 7 5 1 9 8 6 1 10 8 1 1 11 5 6 1 12 5 10 1 13 15 1 1 14 6 13 1