@MOLECULE beta-alanine betaine 22 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.1795 -0.7548 0.0046 O.co2 1 UNL1 -0.6395 2 O 2.1986 1.2823 -0.0003 O.co2 1 UNL1 -0.7194 3 N -1.6726 0.0037 0.0008 N.4 1 UNL1 0.0145 4 C -0.1936 0.4717 -0.0372 C.3 1 UNL1 -0.0828 5 C -2.5667 1.2090 -0.0551 C.3 1 UNL1 -0.3478 6 C -1.9677 -0.8789 -1.1752 C.3 1 UNL1 -0.3387 7 C -1.9432 -0.7488 1.2697 C.3 1 UNL1 -0.3384 8 C 0.7699 -0.6607 -0.0099 C.3 1 UNL1 -0.5816 9 C 2.2820 0.0614 -0.0007 C.2 1 UNL1 0.7709 10 H -0.0356 1.1532 0.8330 H 1 UNL1 0.1768 11 H -0.0589 1.0896 -0.9556 H 1 UNL1 0.1722 12 H -2.3950 1.7804 -0.9860 H 1 UNL1 0.1826 13 H -3.6319 0.9335 -0.0156 H 1 UNL1 0.1638 14 H -2.3571 1.8908 0.7902 H 1 UNL1 0.1837 15 H -1.3084 -1.7713 -1.1623 H 1 UNL1 0.1974 16 H -3.0126 -1.2216 -1.1808 H 1 UNL1 0.1589 17 H -1.7655 -0.3474 -2.1227 H 1 UNL1 0.1815 18 H -1.2905 -1.6438 1.3340 H 1 UNL1 0.1968 19 H -1.7133 -0.1231 2.1516 H 1 UNL1 0.1825 20 H -2.9899 -1.0791 1.3373 H 1 UNL1 0.1590 21 H 0.7714 -1.2767 0.8874 H 1 UNL1 0.1535 22 H 0.7902 -1.2999 -0.8909 H 1 UNL1 0.1541 @BOND 1 17 6 1 2 16 6 1 3 6 15 1 4 6 3 1 5 12 5 1 6 11 4 1 7 22 8 1 8 5 13 1 9 5 3 1 10 5 14 1 11 4 8 1 12 4 3 1 13 4 10 1 14 8 9 1 15 8 21 1 16 9 2 ar 17 9 1 ar 18 3 7 1 19 7 18 1 20 7 20 1 21 7 19 1