Accuracy
rep739sys017g08pt100ab
392 rep739sys017g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g08pt100ab
H=1.909+rep739sys017g08pt100a+rep739sys017g08pt100b 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 -0.41485512 +0 0.51658792 +0 1.06570280 +0
H -0.77456478 +0 0.96448326 +0 1.98940823 +0
H -0.34718914 +0 1.28143568 +0 0.29447896 +0
H 0.56741405 +0 0.08155354 +0 1.23141752 +0
H -1.10637551 +0 -0.25986460 +0 0.74584965 +0