@MOLECULE 6-nitroquinoline 1-oxide 20 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.9333 1.8265 0.0017 O.2 1 UNL1 -0.4546 2 O 3.7965 0.8983 -0.0047 O.2 1 UNL1 -0.3803 3 O 3.5235 -1.2372 0.0051 O.2 1 UNL1 -0.3928 4 N -2.4976 0.6616 0.0004 N.ar 1 UNL1 0.3716 5 N 3.0919 -0.0960 0.0001 N.pl3 1 UNL1 0.6152 6 C -0.5865 -0.8507 -0.0009 C.ar 1 UNL1 0.0265 7 C -1.0997 0.4648 0.0000 C.ar 1 UNL1 -0.0316 8 C 0.8233 -1.0206 -0.0006 C.ar 1 UNL1 -0.1127 9 C -0.2339 1.5901 0.0007 C.ar 1 UNL1 -0.0981 10 C 1.6406 0.0854 -0.0000 C.ar 1 UNL1 -0.0303 11 C -1.4805 -1.9539 -0.0014 C.ar 1 UNL1 -0.2179 12 C 1.1246 1.4054 0.0006 C.ar 1 UNL1 -0.1379 13 C -2.8310 -1.7189 -0.0012 C.ar 1 UNL1 -0.0763 14 C -3.3343 -0.4002 -0.0002 C.ar 1 UNL1 -0.2266 15 H 1.2394 -2.0349 -0.0008 H 1 UNL1 0.1959 16 H -0.6770 2.5943 0.0013 H 1 UNL1 0.1995 17 H -1.0800 -2.9658 -0.0019 H 1 UNL1 0.1754 18 H 1.8153 2.2559 0.0010 H 1 UNL1 0.1984 19 H -3.5494 -2.5425 -0.0016 H 1 UNL1 0.1719 20 H -4.4096 -0.1994 0.0000 H 1 UNL1 0.2047 @BOND 1 2 5 2 2 17 11 1 3 19 13 1 4 11 13 ar 5 11 6 ar 6 13 14 ar 7 6 8 ar 8 6 7 ar 9 15 8 1 10 8 10 ar 11 14 20 1 12 14 4 ar 13 10 5 1 14 10 12 ar 15 7 4 ar 16 7 9 ar 17 5 3 2 18 4 1 2 19 12 9 ar 20 12 18 1 21 9 16 1