Accuracy
rep739sys034g02pt100ab
550 rep739sys034g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys034g02pt100ab
H=2.248+rep739sys034g02pt100a+rep739sys034g02pt100b 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 0.56861662 +0 -0.46699034 +0 1.91666425 +0
Cl -0.41254353 +0 0.51360414 +0 1.05829123 +0
N 1.26200846 +0 -1.15904861 +0 2.52282850 +0