@MOLECULE 6-nitro-4-pyrenol 20 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.6007 3.3841 0.0009 O.2 1 UNL1 -0.2842 2 O -4.5646 -0.0871 -0.0001 O.2 1 UNL1 -0.3526 3 O -3.2530 1.6307 -0.0011 O.2 1 UNL1 -0.3563 4 N -3.4629 0.4295 -0.0003 N.pl3 1 UNL1 0.6231 5 C 0.2123 -0.7728 -0.0010 C.ar 1 UNL1 -0.0274 6 C 1.5209 -0.1732 -0.0001 C.ar 1 UNL1 -0.0038 7 C -0.9649 0.0903 0.0004 C.ar 1 UNL1 -0.0315 8 C 0.0334 -2.2343 0.0005 C.ar 1 UNL1 0.0641 9 C 1.6750 1.2635 0.0002 C.ar 1 UNL1 -0.1525 10 C 2.7321 -1.0283 -0.0004 C.ar 1 UNL1 -0.0016 11 C 0.4995 2.1804 0.0003 C.2 1 UNL1 0.3988 12 C -0.7041 1.4186 -0.0002 C.3 1 UNL1 0.0079 13 C -2.3078 -0.4445 0.0003 C.ar 1 UNL1 -0.0144 14 C 1.2398 -2.9015 0.0002 C.ar 1 UNL1 -0.0232 15 C 2.4057 -2.3689 -0.0007 C.ar 1 UNL1 0.0081 16 C -1.2907 -2.5930 0.0009 C.ar 1 UNL1 0.0050 17 C 2.9592 1.7303 0.0001 C.ar 1 UNL1 0.0896 18 C 3.9423 -0.3653 -0.0003 C.ar 1 UNL1 0.0517 19 C -2.3245 -1.8089 0.0006 C.ar 1 UNL1 0.0305 20 C 4.0233 0.9429 -0.0001 C.ar 1 UNL1 -0.0312 @BOND 1 3 4 2 2 5 6 ar 3 5 7 ar 4 5 8 ar 5 15 10 ar 6 15 14 ar 7 10 18 ar 8 10 6 ar 9 18 20 ar 10 4 2 2 11 4 13 1 12 12 11 1 13 12 7 1 14 20 17 ar 15 6 9 ar 16 17 9 ar 17 9 11 1 18 14 8 ar 19 13 7 ar 20 13 19 ar 21 11 1 2 22 8 16 ar 23 19 16 ar