@MOLECULE beta-ala 13 12 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0294 0.8664 0.0133 O.3 1 UNL1 -0.5659 2 O -1.2914 -1.2354 -0.0197 O.2 1 UNL1 -0.5141 3 N 2.7099 0.2619 0.0302 N.3 1 UNL1 -0.6495 4 C 0.2985 0.6051 0.0033 C.3 1 UNL1 -0.3596 5 C 1.4178 -0.4534 0.0068 C.3 1 UNL1 -0.0807 6 C -1.0336 -0.0604 -0.0011 C.2 1 UNL1 0.6458 7 H 0.3978 1.2894 -0.8665 H 1 UNL1 0.1852 8 H 0.4056 1.2743 0.8890 H 1 UNL1 0.2013 9 H 1.3044 -1.1343 -0.8649 H 1 UNL1 0.1267 10 H 1.3338 -1.0876 0.9184 H 1 UNL1 0.1521 11 H 2.9528 0.6383 -0.8702 H 1 UNL1 0.2487 12 H 3.4609 -0.3214 0.3573 H 1 UNL1 0.2540 13 H -2.9361 0.4728 0.0120 H 1 UNL1 0.3560 @BOND 1 11 3 1 2 7 4 1 3 9 5 1 4 2 6 2 5 6 4 1 6 6 1 1 7 4 5 1 8 4 8 1 9 5 3 1 10 5 10 1 11 13 1 1 12 3 12 1