Accuracy
rep739sys020g02pt100ab
438 rep739sys020g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys020g02pt100ab
H=2.727+rep739sys020g02pt100a+rep739sys020g02pt100b 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 -0.01671116 +0 0.23839906 +0 3.06739649 +0
C -1.64126596 +0 1.84896805 +0 1.50876304 +0
H -0.54095627 +0 0.83905592 +0 3.80783177 +0
H -2.10324384 +0 2.27585387 +0 0.62760361 +0
H -1.96543497 +0 2.25976282 +0 2.45737840 +0
H 1.05795565 +0 0.39073976 +0 3.17754431 +0
H -0.21083331 +0 -0.81843885 +0 3.25949343 +0
P -0.51801585 +0 0.64491396 +0 1.32885767 +0