@MOLECULE dopachrome 14 14 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 OXT 3.9102 0.8909 0.5925 O.co2 1 UNL1 -0.0267 2 O 3.9286 -1.0283 -0.5572 O.co2 1 UNL1 -0.3823 3 O -3.8288 -1.2896 0.1037 O.2 1 UNL1 -0.2519 4 O -3.5837 1.4831 -0.1239 O.2 1 UNL1 -0.2600 5 N 1.3091 1.2435 -0.1090 N.pl3 1 UNL1 -0.2164 6 CA 1.8364 -0.0006 0.0015 C.2 1 UNL1 0.0847 7 C 1.0444 -1.1121 0.1067 C.2 1 UNL1 0.0030 8 C -0.2249 -1.4585 0.1372 C.1 1 UNL1 -0.0032 9 C -0.0214 1.3187 -0.1186 C.1 1 UNL1 0.1260 10 C -1.4708 -1.3931 0.1262 C.1 1 UNL1 -0.0792 11 C -1.2449 1.2105 -0.1094 C.1 1 UNL1 -0.1904 12 C 3.3438 -0.1143 -0.0318 C.2 1 UNL1 0.4714 13 C -2.7511 -0.7710 0.0650 C.2 1 UNL1 0.3481 14 C -2.6059 0.7956 -0.0698 C.2 1 UNL1 0.3770 @BOND 1 2 12 ar 2 4 14 2 3 9 11 3 4 9 5 1 5 11 14 1 6 5 6 1 7 14 13 1 8 12 6 1 9 12 1 ar 10 6 7 2 11 13 3 2 12 13 10 1 13 7 8 1 14 10 8 3