@MOLECULE isobutylamine 16 15 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.6143 -0.0067 0.4811 C.3 1 UNL1 -0.0754 2 C 1.0931 1.2422 -0.2676 C.3 1 UNL1 -0.4573 3 C 1.0220 -1.2761 -0.2703 C.3 1 UNL1 -0.4457 4 C -0.9141 0.0264 0.7184 C.3 1 UNL1 -0.1207 5 N -1.6925 -0.0382 -0.5414 N.3 1 UNL1 -0.6434 6 H -2.6245 0.3201 -0.4142 H 1 UNL1 0.2430 7 H -1.2489 0.4767 -1.2833 H 1 UNL1 0.2465 8 H -1.2099 -0.8662 1.3174 H 1 UNL1 0.1434 9 H -1.1708 0.9214 1.3239 H 1 UNL1 0.1061 10 H 1.1024 -0.0191 1.4884 H 1 UNL1 0.1289 11 H 2.0938 -1.2887 -0.4887 H 1 UNL1 0.1381 12 H 0.7840 -2.1749 0.3095 H 1 UNL1 0.1443 13 H 0.4826 -1.3670 -1.2224 H 1 UNL1 0.1603 14 H 2.1881 1.2972 -0.2753 H 1 UNL1 0.1471 15 H 0.7684 1.2408 -1.3134 H 1 UNL1 0.1439 16 H 0.7215 2.1600 0.1991 H 1 UNL1 0.1409 @BOND 1 15 2 1 2 7 5 1 3 13 3 1 4 5 6 1 5 5 4 1 6 11 3 1 7 14 2 1 8 3 12 1 9 3 1 1 10 2 16 1 11 2 1 1 12 1 4 1 13 1 10 1 14 4 8 1 15 4 9 1