Accuracy
rep739sys016g08pt100ab
374 rep739sys016g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys016g08pt100ab
H=2.658+rep739sys016g08pt100a+rep739sys016g08pt100b 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 -0.46725693 +0 0.58172066 +0 1.19864664 +0
C -0.86256258 +0 1.07393018 +0 2.21432091 +0
H -0.11598133 +0 0.14439322 +0 0.29752502 +0
H -1.21318045 +0 1.51069210 +0 3.11594009 +0