Accuracy
rep739sys039g01pt100ab
580 rep739sys039g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys039g01pt100ab
H=2.110+rep739sys039g01pt100a+rep739sys039g01pt100b HR=NCIA HWT=10
C -1.79346815 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
N -2.94549753 +0 0.00055378 +1 -1.90000000 +0
N 0.00000000 +0 0.00000000 +0 1.05085000 +0
H 0.91244961 +0 0.23251106 +0 1.42403670 +0
H -0.25448858 +0 -0.90561071 +0 1.42374516 +0
H -0.65687867 +0 0.67309953 +0 1.42330327 +0