@MOLECULE 4-nitroquinoline 1-oxide 20 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.5384 -2.0418 0.0633 O.2 1 UNL1 -0.4063 2 O 3.3760 -0.5984 -0.3380 O.2 1 UNL1 -0.4061 3 O 2.6830 1.2948 0.4003 O.2 1 UNL1 -0.4036 4 N -1.4106 -1.5361 0.0349 N.ar 1 UNL1 0.4050 5 N 2.4815 0.1542 0.0198 N.pl3 1 UNL1 0.6489 6 C -0.0181 0.4842 -0.0184 C.ar 1 UNL1 0.0859 7 C -1.2949 -0.1289 0.0017 C.ar 1 UNL1 -0.0784 8 C 1.1304 -0.3669 0.0040 C.ar 1 UNL1 -0.1848 9 C 0.0254 1.8982 -0.0774 C.ar 1 UNL1 -0.1774 10 C -2.4798 0.6494 -0.0132 C.ar 1 UNL1 -0.0924 11 C 0.9782 -1.7406 0.0137 C.ar 1 UNL1 0.0045 12 C -0.2982 -2.3156 0.0321 C.ar 1 UNL1 -0.2740 13 C -1.1306 2.6443 -0.0949 C.ar 1 UNL1 -0.0811 14 C -2.3963 2.0189 -0.0581 C.ar 1 UNL1 -0.1663 15 H 0.9936 2.4090 -0.1072 H 1 UNL1 0.1980 16 H -3.4482 0.1377 0.0104 H 1 UNL1 0.1869 17 H 1.8559 -2.4055 0.0119 H 1 UNL1 0.2009 18 H -0.4387 -3.4009 0.0481 H 1 UNL1 0.2120 19 H -1.0798 3.7346 -0.1379 H 1 UNL1 0.1625 20 H -3.2972 2.6321 -0.0692 H 1 UNL1 0.1659 @BOND 1 2 5 2 2 19 13 1 3 15 9 1 4 13 9 ar 5 13 14 ar 6 9 6 ar 7 20 14 1 8 14 10 ar 9 6 7 ar 10 6 8 ar 11 10 7 ar 12 10 16 1 13 7 4 ar 14 8 11 ar 15 8 5 1 16 17 11 1 17 11 12 ar 18 5 3 2 19 12 4 ar 20 12 18 1 21 4 1 2