@MOLECULE isooncodine 18 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.4297 2.6163 0.0025 O.2 1 UNL1 -0.3645 2 O 3.8095 -1.2724 -0.0028 O.3 1 UNL1 -0.3242 3 O 3.9909 0.9479 0.0013 O.3 1 UNL1 -0.3229 4 N -1.8442 -2.1724 -0.0000 N.ar 1 UNL1 -0.2491 5 C -1.2904 -0.9191 -0.0010 C.ar 1 UNL1 0.1679 6 C -2.0495 0.2982 -0.0010 C.ar 1 UNL1 -0.1702 7 C 0.1245 -0.5926 -0.0006 C.ar 1 UNL1 -0.0307 8 C 0.2479 0.8678 0.0009 C.ar 1 UNL1 -0.1821 9 C -1.1213 1.4591 0.0015 C.2 1 UNL1 0.4769 10 C -3.4822 0.3056 -0.0007 C.ar 1 UNL1 -0.4074 11 C 1.2770 -1.3082 -0.0013 C.ar 1 UNL1 0.0634 12 C 1.4921 1.3891 0.0024 C.ar 1 UNL1 0.0912 13 C -3.9499 -1.0200 0.0051 C.ar 1 UNL1 -0.0341 14 C 2.5282 -0.7733 -0.0007 C.ar 1 UNL1 0.0822 15 C -3.1636 -2.0772 0.0035 C.ar 1 UNL1 0.1195 16 C 2.6452 0.6619 0.0018 C.ar 1 UNL1 0.0514 17 C -4.2691 1.4138 -0.0096 C.3 1 UNL1 0.5404 18 C 4.6756 -0.2246 -0.0015 C.3 1 UNL1 0.4924 @BOND 1 17 10 1 2 2 18 1 3 2 14 1 4 18 3 1 5 11 14 ar 6 11 7 ar 7 5 6 ar 8 5 7 1 9 5 4 ar 10 6 10 ar 11 6 9 1 12 10 13 ar 13 14 16 ar 14 7 8 ar 15 4 15 ar 16 8 9 1 17 8 12 ar 18 3 16 1 19 9 1 2 20 16 12 ar 21 15 13 ar