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CHARGE=0 rep739sys039g02pt100ab H=1.803+rep739sys039g02pt100a+rep739sys039g02pt100b HR=NCIA HWT=10 C -2.73533144 +0 -0.05993277 +0 0.22294989 +0 H -3.79733144 +1 -0.08393277 +0 0.30894989 +0 N -1.59433144 +0 -0.03493277 +1 0.12994989 +0 C 1.37419171 +0 1.45378460 +0 0.98023752 +0 Br 1.31676830 +0 0.02885119 +0 -0.10732643 +0 N 1.41112055 +0 2.36875062 +0 1.67926930 +0