Accuracy
rep739sys042g02pt100ab
605 rep739sys042g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys042g02pt100ab
H=2.090+rep739sys042g02pt100a+rep739sys042g02pt100b HR=NCIA HWT=10
C 0.17069249 +0 -0.41561903 +0 -3.27212031 +0
H -0.26030751 +1 -1.29361903 +0 -3.74412031 +0
H 1.49569249 +0 -1.71261903 +1 -1.75112031 +0
H 1.03669249 +0 -0.07161903 +0 -3.83212031 +0
H -0.57430751 +0 0.37638097 +0 -3.25812031 +0
S 0.59569249 +0 -0.74161903 +0 -1.52812031 +0
C 0.62152287 +0 -0.50880822 +0 2.11666081 +0
Br -0.45723701 +0 0.56924616 +0 1.17294270 +0
N 1.31486400 +0 -1.20091430 +0 2.72282849 +0