Accuracy
rep739sys021g03pt100ab
451 rep739sys021g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys021g03pt100ab
H=2.346+rep739sys021g03pt100a+rep739sys021g03pt100b 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 -0.05492413 +0 0.27037382 +0 2.97386562 +0
H -0.92029596 +0 -0.07277922 +0 3.53315676 +0
H -1.37903741 +0 1.56820909 +0 1.45280591 +0
H 0.37700566 +0 1.14899442 +0 3.44646958 +0
H 0.69018524 +0 -0.52152315 +0 2.95985826 +0
S -0.47941332 +0 0.59685499 +0 1.22983122 +0