@MOLECULE 5'-amino-8-bromo-5'-deoxyadenosine 20 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.7648 2.7582 -1.3185 O.2 1 UNL1 -0.1965 2 C -1.3364 1.9366 -0.6743 C.2 1 UNL1 0.3043 3 C -2.8247 1.9087 -0.2688 C.2 1 UNL1 0.3171 4 O -3.6406 2.7568 -0.4646 O.2 1 UNL1 -0.2377 5 C -2.9856 0.6054 0.3919 C.3 1 UNL1 -0.0203 6 C -4.1216 -0.0168 0.9055 C.1 1 UNL1 0.0983 7 N -5.0778 -0.5181 1.3302 N.1 1 UNL1 -0.1412 8 O -1.8140 -0.0895 0.4766 O.3 1 UNL1 -0.0770 9 C -0.8296 0.6578 -0.1383 C.3 1 UNL1 0.0651 10 N 0.4332 0.1559 -0.0185 N.ar 1 UNL1 -0.2486 11 C 0.8493 -1.1997 -0.1073 C.ar 1 UNL1 0.2007 12 BR -0.3040 -2.5919 -0.3333 Br 1 UNL1 0.1928 13 N 2.1888 -1.3261 -0.0165 N.ar 1 UNL1 -0.2759 14 C 2.7018 -0.0790 0.1386 C.ar 1 UNL1 0.0307 15 C 1.6033 0.9145 0.1538 C.ar 1 UNL1 0.1787 16 N 1.7517 2.2282 0.3317 N.ar 1 UNL1 -0.3089 17 C 3.1027 2.4758 0.4686 C.ar 1 UNL1 0.3387 18 N 4.1811 1.8521 0.4814 N.ar 1 UNL1 -0.3423 19 C 4.0910 0.3719 0.2944 C.ar 1 UNL1 0.2039 20 N 5.1466 -0.2992 0.2873 N.pl3 1 UNL1 -0.0819 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 4 3 2 5 12 11 1 6 3 5 1 7 9 10 1 8 9 8 1 9 11 10 ar 10 11 13 ar 11 10 15 ar 12 13 14 ar 13 14 15 ar 14 14 19 ar 15 15 16 ar 16 20 19 1 17 19 18 ar 18 16 17 ar 19 5 8 1 20 5 6 1 21 17 18 ar 22 6 7 3