@MOLECULE 1-nitro-3-nitrosopyrene 21 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.8548 1.8703 0.4803 O.2 1 UNL1 -0.3668 2 O -2.0398 3.0350 0.6292 O.2 1 UNL1 -0.3515 3 O -3.2738 -3.0811 -0.6578 O.2 1 UNL1 -0.0700 4 N -2.6499 2.0143 0.3825 N.pl3 1 UNL1 0.6559 5 N -2.1122 -2.8700 -0.6016 N.2 1 UNL1 0.1029 6 C 0.3928 -0.1828 -0.0274 C.ar 1 UNL1 -0.0980 7 C 1.8227 -0.0524 -0.0021 C.ar 1 UNL1 -0.0097 8 C -0.4694 0.9679 -0.3918 C.ar 1 UNL1 0.1058 9 C -0.2783 -1.4585 0.3073 C.ar 1 UNL1 0.0852 10 C 2.5195 1.1969 -0.4121 C.ar 1 UNL1 -0.2008 11 C 2.6870 -1.1981 0.4510 C.ar 1 UNL1 0.0411 12 C -1.8957 0.8665 -0.0756 C.ar 1 UNL1 -0.1428 13 C 0.2950 1.9976 -0.7785 C.ar 1 UNL1 -0.0816 14 C 0.6396 -2.3450 0.7226 C.ar 1 UNL1 -0.0204 15 C -1.6919 -1.6051 -0.0617 C.ar 1 UNL1 -0.0956 16 C 1.5684 2.0758 -0.7682 C.ar 1 UNL1 0.1291 17 C 1.9076 -2.2388 0.7762 C.ar 1 UNL1 0.0344 18 C -2.2642 -0.4072 -0.0508 C.ar 1 UNL1 0.1897 19 C 4.0024 1.5040 -0.4383 C.ar 1 UNL1 0.3043 20 C 4.0284 -0.8202 0.3830 C.ar 1 UNL1 -0.0302 21 C 4.5024 0.2674 0.0202 C.ar 1 UNL1 -0.1811 @BOND 1 13 16 ar 2 13 8 ar 3 16 10 ar 4 3 5 2 5 5 15 1 6 19 10 ar 7 19 21 ar 8 10 7 ar 9 8 12 ar 10 8 6 ar 11 12 18 ar 12 12 4 1 13 15 18 ar 14 15 9 ar 15 6 7 ar 16 6 9 ar 17 7 11 ar 18 21 20 ar 19 9 14 ar 20 4 1 2 21 4 2 2 22 20 11 ar 23 11 17 ar 24 14 17 ar