@MOLECULE 2,4,6-trinitrotoluene 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.6015 3.4412 0.4927 O.2 1 UNL1 -0.3720 2 O -0.5902 -3.4446 0.4824 O.2 1 UNL1 -0.3721 3 O -2.3112 2.5802 -0.4953 O.2 1 UNL1 -0.3754 4 O -2.3105 -2.5821 -0.4854 O.2 1 UNL1 -0.3758 5 O 3.5625 1.0823 -0.1035 O.2 1 UNL1 -0.3735 6 O 3.5645 -1.0751 -0.0975 O.2 1 UNL1 -0.3734 7 N -1.2080 2.5009 0.0118 N.pl3 1 UNL1 0.6276 8 N -1.2028 -2.5030 0.0118 N.pl3 1 UNL1 0.6277 9 N 2.9998 0.0031 -0.0812 N.pl3 1 UNL1 0.6311 10 C -1.2821 -0.0012 0.0853 C.ar 1 UNL1 0.2262 11 C -0.5431 1.1985 0.0309 C.ar 1 UNL1 -0.1637 12 C -0.5404 -1.1995 0.0312 C.ar 1 UNL1 -0.1640 13 C 1.5408 0.0019 -0.0341 C.ar 1 UNL1 -0.1444 14 C 0.8518 1.2147 -0.0148 C.ar 1 UNL1 0.0217 15 C 0.8545 -1.2126 -0.0146 C.ar 1 UNL1 0.0217 16 C -2.7520 -0.0043 0.2078 C.3 1 UNL1 -0.4828 17 H 1.4049 2.1727 -0.0334 H 1 UNL1 0.2209 18 H 1.4098 -2.1693 -0.0332 H 1 UNL1 0.2211 19 H -3.2333 -0.0215 -0.7942 H 1 UNL1 0.2123 20 H -3.1596 -0.8794 0.7443 H 1 UNL1 0.1933 21 H -3.1675 0.8822 0.7185 H 1 UNL1 0.1933 @BOND 1 19 16 1 2 3 7 2 3 4 8 2 4 5 9 2 5 6 9 2 6 9 13 1 7 13 14 ar 8 13 15 ar 9 17 14 1 10 18 15 1 11 14 11 ar 12 15 12 ar 13 8 12 1 14 8 2 2 15 7 11 1 16 7 1 2 17 11 10 ar 18 12 10 ar 19 10 16 1 20 16 21 1 21 16 20 1