@MOLECULE 3-oxo-l-alanine 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4366 -0.9253 0.7837 O.3 1 UNL1111111111 -0.5515 2 O 1.4495 0.4532 -0.9806 O.2 1 UNL1111111111 -0.4771 3 O -1.3221 -1.3311 -0.6723 O.2 1 UNL1111111111 -0.3746 4 N -0.7294 1.8543 0.1409 N.3 1 UNL1111111111 -0.6143 5 CA -0.4235 0.4874 0.5937 C.3 1 UNL1111111111 -0.1399 6 C 0.9059 0.0473 0.0080 C.2 1 UNL1111111111 0.6363 7 C -1.5043 -0.5318 0.2049 C.2 1 UNL1111111111 0.2941 8 HA -0.3397 0.5226 1.7210 H 1 UNL1111111111 0.2001 9 H1 -1.7193 2.0263 0.0677 H 1 UNL1111111111 0.2582 10 H2 -0.2827 2.0698 -0.7442 H 1 UNL1111111111 0.2796 11 H -2.4450 -0.4842 0.7642 H 1 UNL1111111111 0.1253 12 H 2.2721 -1.3146 0.4190 H 1 UNL1111111111 0.3636 @BOND 1 1 6 1 2 1 12 1 3 2 6 2 4 3 7 2 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 5 7 1 10 5 8 1 11 7 11 1