@MOLECULE 3,5,6-trimethylpyrazinecarboxylic acid 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5213 1.1768 -0.9810 O.3 1 UNL1111111111 -0.5116 2 OXT 2.9369 0.1343 0.9514 O.2 1 UNL1111111111 -0.4847 3 N -1.0688 -1.4626 -0.0957 N.ar 1 UNL1111111111 -0.3790 4 N -0.1523 1.1617 0.1151 N.ar 1 UNL1111111111 -0.2777 5 C -1.9350 -0.4393 -0.0282 C.ar 1 UNL1111111111 0.1675 6 C -1.4670 0.9046 0.0844 C.ar 1 UNL1111111111 0.0884 7 C 0.2594 -1.2090 -0.0595 C.ar 1 UNL1111111111 0.2005 8 CA 0.7047 0.1254 0.0418 C.ar 1 UNL1111111111 -0.0652 9 C -3.3852 -0.7654 -0.0738 C.3 1 UNL1111111111 -0.4449 10 C -2.3966 2.0631 0.1718 C.3 1 UNL1111111111 -0.4316 11 C 1.1875 -2.3658 -0.1317 C.3 1 UNL1111111111 -0.4535 12 C 2.1487 0.4610 0.1040 C.2 1 UNL1111111111 0.6571 13 H -3.8704 -0.3188 -0.9555 H 1 UNL1111111111 0.1693 14 H -3.5600 -1.8551 -0.1275 H 1 UNL1111111111 0.1841 15 H -3.9115 -0.3978 0.8204 H 1 UNL1111111111 0.1690 16 H -3.0455 1.9948 1.0576 H 1 UNL1111111111 0.1645 17 H -1.8485 3.0203 0.2459 H 1 UNL1111111111 0.1850 18 H -3.0418 2.1311 -0.7168 H 1 UNL1111111111 0.1640 19 H 2.0025 -2.2841 0.6087 H 1 UNL1111111111 0.1860 20 H 0.6686 -3.3222 0.0575 H 1 UNL1111111111 0.1858 21 H 1.6499 -2.4487 -1.1290 H 1 UNL1111111111 0.1761 22 H 3.4757 1.4506 -0.9574 H 1 UNL1111111111 0.3507 @BOND 1 1 12 1 2 1 22 1 3 2 12 2 4 3 5 ar 5 3 7 ar 6 4 6 ar 7 4 8 ar 8 5 6 ar 9 5 9 1 10 6 10 1 11 7 8 ar 12 7 11 1 13 8 12 1 14 9 13 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1