@MOLECULE 3-oxo-d-alanine 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4459 0.9700 0.8074 O.3 1 UNL1111111111 -0.5356 2 O 1.4309 -0.1976 -1.1012 O.2 1 UNL1111111111 -0.4960 3 O -1.6221 1.3692 -0.2694 O.2 1 UNL1111111111 -0.4029 4 N -0.4763 -1.9449 0.2340 N.3 1 UNL1111111111 -0.6176 5 CA -0.3701 -0.5092 0.5084 C.3 1 UNL1111111111 -0.1472 6 C 0.9067 0.0863 -0.0577 C.2 1 UNL1111111111 0.6017 7 C -1.5915 0.1784 -0.1267 C.2 1 UNL1111111111 0.3521 8 HA -0.4227 -0.3269 1.6208 H 1 UNL1111111111 0.2022 9 H1 0.0727 -2.5018 0.8702 H 1 UNL1111111111 0.2641 10 H2 -0.2120 -2.1711 -0.7173 H 1 UNL1111111111 0.2727 11 H -2.4189 -0.4841 -0.4082 H 1 UNL1111111111 0.1457 12 H 2.2549 1.4295 0.4612 H 1 UNL1111111111 0.3609 @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