@MOLECULE alpha-nitrotoluene 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3310 0.3645 0.0056 C.ar 1 UNL11111111 0.2341 2 C 0.6824 -0.9809 0.0150 C.ar 1 UNL11111111 -0.4760 3 C 2.0291 -1.3535 0.0116 C.ar 1 UNL11111111 -0.0382 4 C 3.0286 -0.3873 -0.0013 C.ar 1 UNL11111111 -0.2737 5 C 2.6807 0.9644 -0.0110 C.ar 1 UNL11111111 -0.0868 6 C 1.3426 1.3379 -0.0078 C.ar 1 UNL11111111 -0.4118 7 C -1.0689 0.9077 0.0080 C.3 1 UNL11111111 -0.0277 8 O -3.3202 0.4839 0.0126 O.2 1 UNL11111111 -0.2275 9 O -2.0448 -1.2404 -0.0271 O.2 1 UNL11111111 -0.2011 10 H 3.4590 1.7254 -0.0211 H 1 UNL11111111 0.1731 11 H 1.0848 2.3955 -0.0156 H 1 UNL11111111 0.1925 12 H -1.2071 1.5670 0.9074 H 1 UNL11111111 0.1573 13 N -2.2177 -0.0402 -0.0026 N.pl3 1 UNL11111111 0.1108 14 H 4.0765 -0.6805 -0.0039 H 1 UNL11111111 0.2076 15 H 2.2923 -2.4108 0.0191 H 1 UNL11111111 0.1836 16 H -0.0716 -1.7712 0.0259 H 1 UNL11111111 0.3542 17 H -1.2046 1.5799 -0.8826 H 1 UNL11111111 0.1296 @BOND 1 17 7 1 2 9 13 2 3 10 5 1 4 11 6 1 5 5 6 ar 6 5 4 ar 7 6 1 ar 8 14 4 1 9 13 7 1 10 13 8 2 11 4 3 ar 12 1 7 1 13 1 2 ar 14 7 12 1 15 3 2 ar 16 3 15 1 17 2 16 1