@MOLECULE 2-hydroxyamino-4,6-dinitrotoluene 22 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.7095 -3.3229 0.0514 O.3 1 UNL1 -0.3473 2 O 2.5737 2.1926 -0.4553 O.2 1 UNL1 -0.3749 3 O 3.4348 0.4704 0.5047 O.2 1 UNL1 -0.3936 4 O -3.4696 0.9995 0.0297 O.2 1 UNL1 -0.3882 5 O -2.2068 2.7449 0.0578 O.2 1 UNL1 -0.3772 6 N -0.3632 -2.9483 -0.1394 N.4 1 UNL1 -0.2812 7 N 2.4948 1.0707 0.0134 N.pl3 1 UNL1 0.6258 8 N -2.3763 1.5386 0.0408 N.pl3 1 UNL1 0.6254 9 C 1.0716 -0.9759 -0.0406 C.ar 1 UNL1 0.0944 10 C -0.2332 -1.5277 -0.0077 C.ar 1 UNL1 0.0583 11 C 1.1864 0.4203 -0.0059 C.ar 1 UNL1 -0.1049 12 C -1.1940 0.6831 0.0253 C.ar 1 UNL1 -0.0824 13 C -1.3583 -0.7043 0.0275 C.ar 1 UNL1 -0.1034 14 C 0.0696 1.2625 0.0117 C.ar 1 UNL1 -0.0623 15 C 2.2621 -1.8566 -0.1121 C.3 1 UNL1 -0.4663 16 H -2.3687 -1.1377 0.0622 H 1 UNL1 0.2103 17 H 0.1896 2.3586 0.0124 H 1 UNL1 0.2194 18 H 3.0566 -1.4485 -0.7645 H 1 UNL1 0.1907 19 H 2.7349 -1.9746 0.8807 H 1 UNL1 0.1898 20 H 2.0523 -2.8610 -0.5088 H 1 UNL1 0.1728 21 H 0.1116 -3.4678 0.6059 H 1 UNL1 0.2792 22 H -2.0101 -3.5629 -0.8771 H 1 UNL1 0.3158 @BOND 1 22 1 1 2 18 15 1 3 20 15 1 4 2 7 2 5 6 10 1 6 6 1 1 7 6 21 1 8 15 9 1 9 15 19 1 10 9 10 ar 11 9 11 ar 12 10 13 ar 13 11 14 ar 14 11 7 1 15 14 17 1 16 14 12 ar 17 7 3 2 18 12 13 ar 19 12 8 1 20 13 16 1 21 4 8 2 22 8 5 2