@MOLECULE (4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium 15 14 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -6.1747 0.7913 0.9543 O.2 1 UNL1 -0.3545 2 O -6.3665 -0.6246 -0.8957 O.2 1 UNL1 -0.3501 3 N -1.2566 -0.0904 -0.0232 N.pl3 1 UNL1 0.3632 4 N 6.9178 0.0907 0.0234 N.1 1 UNL1 -0.1724 5 C -0.0959 -0.0755 -0.0191 C.3 1 UNL1 -0.1178 6 C 1.2944 -0.0489 -0.0144 C.ar 1 UNL1 0.1819 7 C 4.3547 0.0227 0.0014 C.ar 1 UNL1 0.0731 8 C -2.5150 -0.1004 -0.0271 C.1 1 UNL1 -0.6712 9 C 2.2110 -1.0020 0.4433 C.ar 1 UNL1 -0.0442 10 C 2.1704 0.9452 -0.4649 C.ar 1 UNL1 -0.0449 11 C 5.7609 0.0590 0.0128 C.1 1 UNL1 0.1069 12 C 3.4809 -0.9717 0.4495 C.ar 1 UNL1 -0.0061 13 C 3.4403 0.9744 -0.4581 C.ar 1 UNL1 -0.0060 14 C -3.7833 -0.1025 -0.0295 C.1 1 UNL1 0.3548 15 C -6.2146 0.0774 0.0277 C.1 1 UNL1 0.6873 @BOND 1 2 15 2 2 10 13 ar 3 10 6 ar 4 13 7 ar 5 14 8 3 6 8 3 1 7 3 5 1 8 5 6 1 9 6 9 ar 10 7 11 1 11 7 12 ar 12 11 4 3 13 15 1 2 14 9 12 ar