@MOLECULE 6-nitro-1-pyrenol 20 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.8782 0.5582 0.0011 O.2 1 UNL1 -0.3018 2 O -4.8787 0.2093 0.0009 O.2 1 UNL1 -0.3487 3 O -3.7520 -1.6341 0.0002 O.2 1 UNL1 -0.3621 4 N -3.8370 -0.4187 0.0004 N.pl3 1 UNL1 0.6277 5 C -0.0521 0.4378 -0.0004 C.ar 1 UNL1 -0.0402 6 C 1.2246 -0.2365 -0.0002 C.ar 1 UNL1 -0.0203 7 C -1.3194 -0.3032 -0.0003 C.ar 1 UNL1 0.0193 8 C -0.1109 1.9191 -0.0004 C.ar 1 UNL1 0.0571 9 C 2.4782 0.5048 -0.0000 C.3 1 UNL1 -0.1046 10 C 1.2752 -1.7255 -0.0004 C.ar 1 UNL1 0.0581 11 C -1.0969 -1.6627 -0.0004 C.ar 1 UNL1 0.0248 12 C -2.5993 0.3372 -0.0000 C.ar 1 UNL1 -0.0214 13 C 0.0350 -2.2884 -0.0006 C.ar 1 UNL1 0.0060 14 C 1.1364 2.4859 -0.0004 C.2 1 UNL1 -0.0081 15 C 2.2664 1.8504 -0.0003 C.2 1 UNL1 0.0349 16 C -1.4013 2.3892 -0.0003 C.ar 1 UNL1 0.0039 17 C 3.8752 -0.0968 0.0004 C.2 1 UNL1 0.4724 18 C 2.5929 -2.1594 -0.0002 C.2 1 UNL1 -0.0073 19 C -2.4982 1.7024 -0.0001 C.ar 1 UNL1 0.0313 20 C 3.6674 -1.5117 0.0002 C.2 1 UNL1 -0.1210 @BOND 1 13 10 ar 2 13 11 ar 3 8 14 1 4 8 5 ar 5 8 16 ar 6 14 15 2 7 10 18 1 8 10 6 ar 9 5 7 ar 10 5 6 ar 11 11 7 ar 12 7 12 ar 13 15 9 1 14 16 19 ar 15 18 20 2 16 6 9 1 17 19 12 ar 18 12 4 1 19 9 17 1 20 20 17 1 21 3 4 2 22 4 2 2 23 17 1 2