Accuracy
rep739sys017g06pt100ab
390 rep739sys017g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g06pt100ab
H=2.354+rep739sys017g06pt100a+rep739sys017g06pt100b 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 -0.42939501 +0 0.53458371 +0 1.10152005 +0
C 0.36734494 +0 -0.26180792 +0 1.79860600 +0
H -0.10285557 +0 1.50688003 +0 0.75694224 +0
H -1.44105172 +0 0.24646119 +0 0.84837760 +0
H 1.37900166 +0 0.02631460 +0 2.05174846 +0
H 0.04120985 +0 -1.23328950 +0 2.14359940 +0