@MOLECULE (1s)-1-carboxy-4-oxo-1-butanaminium 9 7 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.6638 -0.1044 -0.0559 O.2 1 UNL1 -0.3126 2 O 1.3747 0.3407 0.0852 O.2 1 UNL1 -0.3414 3 O -1.5067 2.9638 -0.0101 O.3 1 UNL1 -0.1416 4 N -1.3079 -3.2716 -0.0028 N.1 1 UNL1 -0.1874 5 C -1.3579 -2.1093 -0.0046 C.1 1 UNL1 0.1345 6 C -1.4112 -0.7494 -0.0064 C.3 1 UNL1 0.0203 7 C -1.4534 0.4876 -0.0108 C.1 1 UNL1 -0.1420 8 C 2.5206 0.1183 0.0152 C.1 1 UNL1 0.6530 9 C -1.4775 1.8054 -0.0157 C.1 1 UNL1 0.3172 @BOND 1 1 8 2 2 9 7 3 3 9 3 1 4 7 6 1 5 6 5 1 6 5 4 3 7 8 2 2