@MOLECULE 4-(2,4-dinitroanilino)butanoic acid 19 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -8.0394 0.0206 0.3730 O.2 1 UNL1 -0.3212 2 O -6.1652 0.9518 -0.6662 O.2 1 UNL1 -0.3379 3 O 1.2735 -2.8009 -0.0593 O.2 1 UNL1 -0.3128 4 O -0.5807 -1.7051 0.0290 O.2 1 UNL1 -0.4618 5 O 5.7502 1.4086 0.1486 O.2 1 UNL1 -0.3689 6 O 5.5577 -0.7092 -0.2284 O.2 1 UNL1 -0.3661 7 N -0.6533 0.9795 0.0725 N.pl3 1 UNL1 -0.4794 8 N 0.6449 -1.7673 -0.0114 N.pl3 1 UNL1 0.6709 9 N 5.0965 0.3988 -0.0311 N.pl3 1 UNL1 0.6692 10 C -1.7363 0.3868 0.1138 C.1 1 UNL1 0.6758 11 C -2.9609 0.0251 0.1755 C.1 1 UNL1 -0.7739 12 C 0.6737 0.7621 0.0470 C.ar 1 UNL1 0.4470 13 C -4.1800 -0.3899 0.2441 C.3 1 UNL1 0.5282 14 C 1.3620 -0.5202 0.0027 C.ar 1 UNL1 -0.3173 15 C 1.6277 1.7692 0.0581 C.ar 1 UNL1 -0.1515 16 C 2.7443 -0.5038 -0.0232 C.ar 1 UNL1 0.2665 17 C 3.6612 0.5262 -0.0076 C.ar 1 UNL1 -0.1963 18 C 2.9107 1.6937 0.0379 C.ar 1 UNL1 0.1671 19 C -7.1002 0.4798 -0.1461 C.1 1 UNL1 0.6624 @BOND 1 2 19 2 2 6 9 2 3 19 1 2 4 3 8 2 5 9 17 1 6 9 5 2 7 16 17 ar 8 16 14 ar 9 8 14 1 10 8 4 2 11 17 18 ar 12 14 12 ar 13 18 15 ar 14 12 15 ar 15 12 7 1 16 7 10 1 17 10 11 3 18 11 13 1