@MOLECULE valproate 10 8 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1444 -2.5697 -1.0973 O.2 1 UNL1 -0.3207 2 O -0.6263 -2.2225 1.1620 O.2 1 UNL1 -0.3230 3 C 0.2016 1.2522 -0.0224 C.1 1 UNL1 -0.6586 4 C 1.4723 1.1168 0.0023 C.1 1 UNL1 0.6358 5 C -1.0678 1.4013 -0.0410 C.1 1 UNL1 0.6357 6 C 2.7427 0.9702 0.0283 C.1 1 UNL1 -0.7948 7 C -2.3395 1.5368 -0.0622 C.1 1 UNL1 -0.7947 8 C -0.3855 -2.3988 0.0327 C.1 1 UNL1 0.6435 9 C 4.0215 0.8279 0.0548 C.1 1 UNL1 0.4882 10 C -3.6186 1.6772 -0.0786 C.3 1 UNL1 0.4884 @BOND 1 1 8 2 2 10 7 1 3 7 5 3 4 5 3 1 5 3 4 3 6 4 6 1 7 6 9 3 8 8 2 2