@MOLECULE 8-nitro-1-pyrenol 20 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.4378 2.7341 0.0001 O.2 1 UNL1 -0.2969 2 O -4.7140 0.5636 0.0004 O.2 1 UNL1 -0.3493 3 O -3.2035 2.1083 0.0000 O.2 1 UNL1 -0.3596 4 N -3.5580 0.9429 0.0001 N.pl3 1 UNL1 0.6272 5 C -0.0595 -0.7386 -0.0001 C.ar 1 UNL1 -0.0398 6 C 1.3325 -0.3559 -0.0000 C.ar 1 UNL1 -0.0210 7 C -1.1271 0.2663 -0.0002 C.ar 1 UNL1 0.0238 8 C 1.7320 1.0441 -0.0001 C.ar 1 UNL1 -0.0990 9 C -0.4506 -2.1709 -0.0001 C.ar 1 UNL1 0.0498 10 C 2.3936 -1.4025 0.0001 C.ar 1 UNL1 0.0527 11 C -0.6034 1.5373 -0.0003 C.ar 1 UNL1 0.0177 12 C -2.5221 -0.0721 -0.0001 C.3 1 UNL1 -0.0255 13 C 0.6498 1.8708 -0.0003 C.ar 1 UNL1 0.0315 14 C 0.6370 -3.0084 0.0000 C.ar 1 UNL1 -0.0006 15 C 1.8842 -2.6664 0.0001 C.ar 1 UNL1 0.0086 16 C 3.1587 1.5691 0.0001 C.2 1 UNL1 0.4698 17 C -1.8104 -2.3386 -0.0001 C.2 1 UNL1 0.0050 18 C 3.6482 -0.8111 0.0002 C.2 1 UNL1 -0.0118 19 C -2.7281 -1.4223 -0.0001 C.2 1 UNL1 0.0357 20 C 3.9818 0.3986 0.0001 C.2 1 UNL1 -0.1183 @BOND 1 11 13 ar 2 11 7 ar 3 13 8 ar 4 7 5 ar 5 7 12 1 6 17 19 2 7 17 9 1 8 5 9 ar 9 5 6 ar 10 12 19 1 11 12 4 1 12 8 6 ar 13 8 16 1 14 9 14 ar 15 14 15 ar 16 3 4 2 17 6 10 ar 18 1 16 2 19 10 15 ar 20 10 18 1 21 16 20 1 22 4 2 2 23 20 18 2