@MOLECULE p-toluate 17 17 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6690 -1.1423 0.0003 O.co2 1 UNL1 -0.1037 2 O -2.7866 1.0742 0.0023 O.co2 1 UNL1 -0.4514 3 C 2.1435 0.0060 -0.0057 C.ar 1 UNL1 0.1023 4 C -0.6409 0.0009 -0.0009 C.ar 1 UNL1 -0.1733 5 C 1.4414 1.2152 -0.0031 C.ar 1 UNL1 -0.2162 6 C 1.4428 -1.2057 -0.0025 C.ar 1 UNL1 -0.2124 7 C 0.0505 1.2145 -0.0005 C.ar 1 UNL1 -0.0507 8 C 0.0524 -1.2106 0.0006 C.ar 1 UNL1 -0.0780 9 C 3.6324 0.0074 0.0047 C.3 1 UNL1 -0.4670 10 C -2.1228 0.0603 0.0001 C.2 1 UNL1 0.4949 11 H 1.9817 2.1594 -0.0039 H 1 UNL1 0.1626 12 H 1.9883 -2.1473 -0.0024 H 1 UNL1 0.1605 13 H -0.5067 2.1570 0.0011 H 1 UNL1 0.1773 14 H -0.4851 -2.1604 0.0030 H 1 UNL1 0.1611 15 H 4.0586 -0.8745 -0.4940 H 1 UNL1 0.1618 16 H 4.0562 0.8908 -0.4942 H 1 UNL1 0.1630 17 H 4.0152 0.0080 1.0384 H 1 UNL1 0.1693 @BOND 1 16 9 1 2 15 9 1 3 3 5 ar 4 3 6 ar 5 3 9 1 6 11 5 1 7 5 7 ar 8 6 12 1 9 6 8 ar 10 4 7 ar 11 4 10 1 12 4 8 ar 13 7 13 1 14 10 1 ar 15 10 2 ar 16 8 14 1 17 9 17 1