@MOLECULE (s)-(+)-sec-butylamine 16 15 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7059 0.8392 -0.0312 C.3 1 UNL1 -0.4668 2 C -0.4552 -0.0010 -0.3311 C.3 1 UNL1 0.0851 3 C 0.7797 0.6341 0.3568 C.3 1 UNL1 -0.3214 4 C 2.0844 0.0240 -0.1483 C.3 1 UNL1 -0.4371 5 H -2.6013 0.3473 -0.4366 H 1 UNL1 0.1638 6 H -1.6367 1.8317 -0.4853 H 1 UNL1 0.1446 7 H -1.8653 0.9684 1.0435 H 1 UNL1 0.1438 8 H -0.2865 -0.0322 -1.4394 H 1 UNL1 0.1389 9 N -0.7113 -1.3929 0.0983 N.3 1 UNL1 -0.6573 10 H 0.7012 0.5214 1.4528 H 1 UNL1 0.1382 11 H 0.7809 1.7246 0.1706 H 1 UNL1 0.1449 12 H 2.1524 -1.0448 0.0795 H 1 UNL1 0.1385 13 H 2.9526 0.5096 0.3136 H 1 UNL1 0.1451 14 H 2.1875 0.1376 -1.2341 H 1 UNL1 0.1459 15 H -0.9605 -1.4502 1.0714 H 1 UNL1 0.2461 16 H 0.0826 -1.9891 -0.0679 H 1 UNL1 0.2478 @BOND 1 8 2 1 2 14 4 1 3 6 1 1 4 5 1 1 5 2 1 1 6 2 9 1 7 2 3 1 8 4 12 1 9 4 13 1 10 4 3 1 11 16 9 1 12 1 7 1 13 9 15 1 14 11 3 1 15 3 10 1