@MOLECULE pyrazinoic acid 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT 2.2405 -1.0993 0.0181 O.3 1 UNL11111111 -0.4748 2 O 2.2873 1.1352 -0.0078 O.2 1 UNL11111111 -0.4912 3 N -0.4158 -1.1854 -0.0142 N.2 1 UNL11111111 -0.2393 4 N -1.9397 1.1611 0.0095 N.2 1 UNL11111111 -0.3161 5 CA 0.1685 0.0281 -0.0098 C.2 1 UNL11111111 -0.0390 6 C -0.5945 1.2159 -0.0007 C.2 1 UNL11111111 0.0368 7 C -1.7548 -1.2327 -0.0056 C.2 1 UNL11111111 -0.0512 8 C 1.6511 0.1110 -0.0015 C.2 1 UNL11111111 0.6287 9 C -2.5258 -0.0474 0.0079 C.2 1 UNL11111111 0.0059 10 H -0.1305 2.2117 0.0005 H 1 UNL11111111 0.2089 11 H -2.2109 -2.2290 -0.0069 H 1 UNL11111111 0.1931 12 H -3.6214 -0.0637 0.0166 H 1 UNL11111111 0.1889 13 HXT 3.2350 -1.0418 0.0071 H 1 UNL11111111 0.3494 @BOND 1 3 5 2 2 3 7 2 3 5 8 1 4 5 6 1 5 2 8 2 6 11 7 1 7 7 9 1 8 8 1 1 9 6 10 1 10 6 4 2 11 13 1 1 12 9 4 2 13 9 12 1