@MOLECULE alagebrium 16 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.9208 0.8946 0.0021 S.3 1 UNL1 -0.0067 2 O 0.4289 -1.3858 -0.0042 O.2 1 UNL1 -0.0630 3 N -1.3835 0.7583 0.0000 N.pl3 1 UNL1 -0.3271 4 C -1.8155 -0.6352 -0.0018 C.2 1 UNL1 -0.0516 5 C -0.0301 0.8924 -0.0004 C.2 1 UNL1 0.1338 6 C -3.2168 -0.7555 -0.0001 C.2 1 UNL1 -0.6047 7 C -2.3300 1.7274 0.0021 C.3 1 UNL1 0.2879 8 C 0.9289 -0.0221 -0.0013 C.2 1 UNL1 -0.0682 9 C -0.7979 -1.6379 -0.0044 C.2 1 UNL1 0.1406 10 C 2.3444 0.0594 -0.0002 C.ar 1 UNL1 0.0219 11 C -3.9996 -1.8355 0.0006 C.2 1 UNL1 0.5416 12 C 3.0904 1.2473 -0.0049 C.ar 1 UNL1 0.0107 13 C 3.2177 -1.0384 0.0057 C.ar 1 UNL1 0.0249 14 C 4.4099 1.3146 -0.0039 C.ar 1 UNL1 -0.0342 15 C 4.5367 -0.9592 0.0067 C.ar 1 UNL1 -0.0407 16 C 5.1692 0.2166 0.0019 C.ar 1 UNL1 0.0347 @BOND 1 12 14 ar 2 12 10 ar 3 9 2 1 4 9 4 2 5 2 8 1 6 14 16 ar 7 4 6 1 8 4 3 1 9 8 5 2 10 8 10 1 11 5 3 1 12 10 13 ar 13 6 11 2 14 6 1 1 15 3 7 1 16 16 15 ar 17 7 1 1 18 13 15 ar