@MOLECULE 3,5-dimethylbenzoic acid 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.7369 1.0829 -0.0029 O.3 1 UNL1 -0.5585 2 O 2.8311 -1.1382 -0.0008 O.2 1 UNL1 -0.5026 3 C -1.4462 -1.1880 0.0062 C.ar 1 UNL1 0.0370 4 C -1.3581 1.2362 0.0060 C.ar 1 UNL1 0.0333 5 C -2.0940 0.0503 0.0063 C.ar 1 UNL1 -0.1804 6 C 0.6809 -0.0498 0.0020 C.ar 1 UNL1 -0.1166 7 C -0.0519 -1.2387 0.0034 C.ar 1 UNL1 -0.1422 8 C 0.0386 1.1868 0.0032 C.ar 1 UNL1 -0.1327 9 C -2.2386 -2.4504 -0.0073 C.3 1 UNL1 -0.4536 10 C -2.0517 2.5548 -0.0061 C.3 1 UNL1 -0.4541 11 C 2.1485 -0.1452 -0.0004 C.2 1 UNL1 0.6418 12 H -3.1816 0.0893 0.0057 H 1 UNL1 0.1560 13 H 0.4696 -2.1982 0.0022 H 1 UNL1 0.1771 14 H 0.6217 2.1090 0.0016 H 1 UNL1 0.1769 15 H -3.2181 -2.3372 0.4769 H 1 UNL1 0.1558 16 H -2.4247 -2.7838 -1.0406 H 1 UNL1 0.1643 17 H -1.7216 -3.2730 0.5081 H 1 UNL1 0.1623 18 H -3.0797 2.4956 0.3764 H 1 UNL1 0.1555 19 H -1.5275 3.3045 0.6045 H 1 UNL1 0.1617 20 H -2.1103 2.9566 -1.0300 H 1 UNL1 0.1642 21 H 3.7244 1.0390 -0.0044 H 1 UNL1 0.3552 @BOND 1 16 9 1 2 20 10 1 3 9 3 1 4 9 15 1 5 9 17 1 6 10 4 1 7 10 18 1 8 10 19 1 9 21 1 1 10 1 11 1 11 2 11 2 12 11 6 1 13 14 8 1 14 6 8 ar 15 6 7 ar 16 13 7 1 17 8 4 ar 18 7 3 ar 19 12 5 1 20 4 5 ar 21 3 5 ar