@MOLECULE 2,4-dimethylbenzoic acid 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.4835 1.5261 -0.0204 O.3 1 UNL1 -0.5667 2 O 2.8025 -0.6669 0.0258 O.2 1 UNL1 -0.5227 3 C -0.1228 -1.0278 -0.0063 C.ar 1 UNL1 0.1545 4 C -2.2428 0.1540 -0.0043 C.ar 1 UNL1 0.1278 5 C 0.5493 0.2048 0.0007 C.ar 1 UNL1 -0.2301 6 C -1.5211 -1.0385 -0.0082 C.ar 1 UNL1 -0.2718 7 C -1.5655 1.3798 0.0034 C.ar 1 UNL1 -0.2553 8 C -0.1784 1.4017 0.0055 C.ar 1 UNL1 -0.0264 9 C 0.6194 -2.3150 -0.0105 C.3 1 UNL1 -0.4689 10 C -3.7325 0.1322 0.0070 C.3 1 UNL1 -0.4678 11 C 2.0125 0.2451 0.0044 C.2 1 UNL1 0.6615 12 H -2.0494 -1.9893 -0.0123 H 1 UNL1 0.1632 13 H -2.1261 2.3109 0.0082 H 1 UNL1 0.1612 14 H 0.3513 2.3593 0.0111 H 1 UNL1 0.1723 15 H -0.0339 -3.1954 -0.0312 H 1 UNL1 0.1547 16 H 1.3005 -2.3871 -0.8774 H 1 UNL1 0.1843 17 H 1.2719 -2.4066 0.8765 H 1 UNL1 0.1846 18 H -4.1466 -0.8228 -0.3445 H 1 UNL1 0.1595 19 H -4.1166 0.2935 1.0271 H 1 UNL1 0.1678 20 H -4.1630 0.9206 -0.6272 H 1 UNL1 0.1628 21 H 3.4708 1.5722 -0.0178 H 1 UNL1 0.3554 @BOND 1 16 9 1 2 20 10 1 3 18 10 1 4 15 9 1 5 1 21 1 6 1 11 1 7 12 6 1 8 9 3 1 9 9 17 1 10 6 3 ar 11 6 4 ar 12 3 5 ar 13 4 7 ar 14 4 10 1 15 5 11 1 16 5 8 ar 17 7 8 ar 18 7 13 1 19 11 2 2 20 8 14 1 21 10 19 1