@MOLECULE [(2,4,6-trinitrophenyl)sulfanyl]acetic acid 20 20 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.8914 -0.0030 -1.0410 S.3 1 UNL1 0.8698 2 O 0.6229 -3.4786 -0.2258 O.2 1 UNL1 -0.3166 3 O 0.6195 3.4988 -0.1806 O.2 1 UNL1 -0.3179 4 O -1.1831 -2.5268 -0.9254 O.2 1 UNL1 -0.4042 5 O -1.2140 2.5512 -0.8099 O.2 1 UNL1 -0.4071 6 O 4.6232 1.0890 0.7149 O.2 1 UNL1 -0.3426 7 O 4.6295 -1.0735 0.6793 O.2 1 UNL1 -0.3424 8 O -3.4756 -0.3750 2.2382 O.co2 1 UNL1 -0.4405 9 O -4.9887 0.3030 0.7503 O.co2 1 UNL1 -0.0777 10 N -0.0376 -2.5024 -0.5028 N.pl3 1 UNL1 0.6522 11 N -0.0510 2.5238 -0.4381 N.pl3 1 UNL1 0.6519 12 N 4.0916 0.0083 0.5693 N.pl3 1 UNL1 0.6638 13 C -0.1255 0.0112 -0.4965 C.ar 1 UNL1 -0.0694 14 C 0.5788 -1.1935 -0.3306 C.ar 1 UNL1 -0.2258 15 C 0.5722 1.2149 -0.3013 C.ar 1 UNL1 -0.2268 16 C 2.6797 0.0096 0.2207 C.ar 1 UNL1 -0.2361 17 C 1.9076 -1.1078 0.0138 C.ar 1 UNL1 0.2662 18 C 1.9022 1.1274 0.0395 C.ar 1 UNL1 0.2651 19 C -2.8851 -0.0147 -0.0221 C.3 1 UNL1 -0.5126 20 C -3.7612 -0.0576 1.1035 C.2 1 UNL1 0.5506 @BOND 1 1 13 1 2 1 19 1 3 4 10 2 4 5 11 2 5 10 14 1 6 10 2 2 7 13 14 ar 8 13 15 ar 9 11 15 1 10 11 3 2 11 14 17 ar 12 15 18 ar 13 19 20 1 14 17 16 ar 15 18 16 ar 16 16 12 1 17 12 7 2 18 12 6 2 19 9 20 ar 20 20 8 ar