@MOLECULE pyrene 26 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7160 0.0001 -0.0000 C.ar 1 UNL1 -0.0171 2 C 0.7173 -0.0002 -0.0000 C.ar 1 UNL1 -0.0171 3 C -1.4240 -1.2237 -0.0001 C.ar 1 UNL1 -0.0064 4 C 1.4237 -1.2251 -0.0001 C.ar 1 UNL1 -0.0063 5 C -1.4238 1.2244 0.0000 C.ar 1 UNL1 -0.0063 6 C 1.4242 1.2245 0.0001 C.ar 1 UNL1 -0.0063 7 C -0.6780 -2.4586 -0.0000 C.ar 1 UNL1 -0.1492 8 C 0.6766 -2.4595 0.0002 C.ar 1 UNL1 -0.1492 9 C -0.6770 2.4588 -0.0001 C.ar 1 UNL1 -0.1493 10 C 0.6774 2.4591 -0.0001 C.ar 1 UNL1 -0.1492 11 C -2.8225 -1.2094 -0.0001 C.ar 1 UNL1 -0.1517 12 C 2.8222 -1.2097 -0.0001 C.ar 1 UNL1 -0.1517 13 C -2.8221 1.2098 0.0001 C.ar 1 UNL1 -0.1518 14 C 2.8225 1.2096 0.0002 C.ar 1 UNL1 -0.1517 15 C -3.5116 0.0002 0.0000 C.ar 1 UNL1 -0.1427 16 C 3.5114 -0.0003 -0.0001 C.ar 1 UNL1 -0.1428 17 H -1.2448 -3.3890 -0.0001 H 1 UNL1 0.1572 18 H 1.2425 -3.3902 0.0003 H 1 UNL1 0.1573 19 H -1.2441 3.3898 -0.0012 H 1 UNL1 0.1573 20 H 1.2435 3.3899 -0.0002 H 1 UNL1 0.1573 21 H -3.3727 -2.1485 -0.0001 H 1 UNL1 0.1543 22 H 3.3726 -2.1488 -0.0001 H 1 UNL1 0.1543 23 H -3.3728 2.1486 0.0003 H 1 UNL1 0.1543 24 H 3.3732 2.1482 0.0003 H 1 UNL1 0.1543 25 H -4.6006 0.0008 0.0001 H 1 UNL1 0.1512 26 H 4.6006 -0.0004 -0.0002 H 1 UNL1 0.1512 @BOND 1 19 9 1 2 26 16 1 3 20 10 1 4 4 12 ar 5 4 2 ar 6 4 8 ar 7 21 11 1 8 3 11 ar 9 3 1 ar 10 3 7 ar 11 22 12 1 12 17 7 1 13 9 10 ar 14 9 5 ar 15 10 6 ar 16 11 15 ar 17 12 16 ar 18 16 14 ar 19 1 2 ar 20 1 5 ar 21 15 13 ar 22 15 25 1 23 2 6 ar 24 5 13 ar 25 7 8 ar 26 6 14 ar 27 13 23 1 28 14 24 1 29 8 18 1