@MOLECULE p-toluic acid 18 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.6447 1.1320 0.0029 O.3 1 UNL1 -0.5617 2 O 2.7791 -1.0881 0.0017 O.2 1 UNL1 -0.5078 3 C -2.1721 0.0099 -0.0058 C.ar 1 UNL1 0.1083 4 C 0.6137 -0.0372 -0.0012 C.ar 1 UNL1 -0.1802 5 C -1.4921 -1.2132 -0.0037 C.ar 1 UNL1 -0.2247 6 C -1.4501 1.2076 -0.0046 C.ar 1 UNL1 -0.2283 7 C -0.1026 -1.2383 -0.0017 C.ar 1 UNL1 -0.0537 8 C -0.0594 1.1865 -0.0026 C.ar 1 UNL1 -0.0445 9 C -3.6614 0.0347 0.0078 C.3 1 UNL1 -0.4674 10 C 2.0784 -0.1070 0.0010 C.2 1 UNL1 0.6483 11 H -2.0516 -2.1463 -0.0031 H 1 UNL1 0.1610 12 H -1.9766 2.1596 -0.0047 H 1 UNL1 0.1597 13 H 0.4360 -2.1904 -0.0005 H 1 UNL1 0.1725 14 H 0.5054 2.1225 -0.0020 H 1 UNL1 0.1721 15 H -4.0725 0.9351 -0.4699 H 1 UNL1 0.1608 16 H -4.1009 -0.8297 -0.5099 H 1 UNL1 0.1616 17 H -4.0417 0.0174 1.0420 H 1 UNL1 0.1680 18 H 3.6334 1.1046 0.0045 H 1 UNL1 0.3559 @BOND 1 16 9 1 2 15 9 1 3 3 6 ar 4 3 5 ar 5 3 9 1 6 12 6 1 7 6 8 ar 8 5 11 1 9 5 7 ar 10 8 14 1 11 8 4 ar 12 7 4 ar 13 7 13 1 14 4 10 1 15 10 2 2 16 10 1 1 17 1 18 1 18 9 17 1