@MOLECULE citrazinic acid 16 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.1189 2.2301 0.0837 O.3 1 UNL1 -0.4818 2 O 2.1075 -2.2544 -0.0912 O.2 1 UNL1 -0.4700 3 O -2.7537 1.1120 -0.2780 O.3 1 UNL1 -0.5438 4 O -2.9383 -1.0417 0.2603 O.2 1 UNL1 -0.4691 5 N 2.0418 -0.0131 -0.0036 N.ar 1 UNL1 -0.5180 6 C -0.7414 -0.0675 0.0109 C.ar 1 UNL1 0.0820 7 C -0.0647 1.1752 0.0541 C.ar 1 UNL1 -0.4444 8 C -0.0663 -1.2496 -0.0365 C.ar 1 UNL1 -0.3321 9 C 1.3124 1.1443 0.0455 C.ar 1 UNL1 0.4978 10 C 1.3806 -1.2910 -0.0488 C.ar 1 UNL1 0.5918 11 C -2.2263 -0.1014 0.0255 C.2 1 UNL1 0.6190 12 H -0.6217 2.1045 0.0836 H 1 UNL1 0.2005 13 H -0.5721 -2.2183 -0.0608 H 1 UNL1 0.2109 14 H 3.0607 0.0168 -0.0079 H 1 UNL1 0.3389 15 H 1.6036 3.0810 0.1161 H 1 UNL1 0.3615 16 H -3.7448 1.1146 -0.2843 H 1 UNL1 0.3569 @BOND 1 16 3 1 2 3 11 1 3 2 10 2 4 13 8 1 5 10 8 ar 6 10 5 ar 7 8 6 ar 8 14 5 1 9 5 9 ar 10 6 11 1 11 6 7 ar 12 11 4 2 13 9 7 ar 14 9 1 1 15 7 12 1 16 1 15 1