@MOLECULE p-vanillate 19 19 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.1209 -0.1897 -0.0061 C.ar 1 UNL1 -0.1598 2 C -0.8519 -1.5554 0.0113 C.ar 1 UNL1 -0.0844 3 C -0.0884 0.7580 -0.0280 C.ar 1 UNL1 -0.1521 4 C 0.4680 -2.0045 0.0122 C.ar 1 UNL1 -0.2270 5 C 1.2232 0.3169 -0.0263 C.ar 1 UNL1 0.0810 6 O 2.3428 1.0942 -0.0633 O.3 1 UNL1 -0.3398 7 C 1.5020 -1.0717 -0.0030 C.ar 1 UNL1 0.2479 8 C -2.5060 0.3409 -0.0031 C.2 1 UNL1 0.4996 9 C 2.1441 2.4948 0.0830 C.3 1 UNL1 -0.1849 10 O -3.4105 -0.6212 0.0327 O.co2 1 UNL1 -0.1011 11 O -2.8096 1.5140 -0.0280 O.co2 1 UNL1 -0.4581 12 O 2.7607 -1.5634 0.0058 O.3 1 UNL1 -0.4404 13 H -1.6634 -2.2853 0.0252 H 1 UNL1 0.1676 14 H -0.3390 1.8214 -0.0481 H 1 UNL1 0.1894 15 H 0.7037 -3.0681 0.0269 H 1 UNL1 0.1848 16 H 1.6236 2.7251 1.0184 H 1 UNL1 0.1399 17 H 3.1757 2.8716 0.1114 H 1 UNL1 0.1538 18 H 1.6104 2.8984 -0.7844 H 1 UNL1 0.1405 19 H 3.4376 -0.8341 0.0117 H 1 UNL1 0.3434 @BOND 1 18 9 1 2 6 5 1 3 6 9 1 4 14 3 1 5 3 5 ar 6 3 1 ar 7 11 8 ar 8 5 7 ar 9 1 8 1 10 1 2 ar 11 8 10 ar 12 7 12 1 13 7 4 ar 14 12 19 1 15 2 4 ar 16 2 13 1 17 4 15 1 18 9 17 1 19 9 16 1