Accuracy
rep739sys019g01pt100ab
421 rep739sys019g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g01pt100ab
H=2.057+rep739sys019g01pt100a+rep739sys019g01pt100b HR=NCIA HWT=10
H 0.88017273 +0 -2.75418982 +0 0.12263244 +0
H 0.11717273 +1 -2.39518982 +0 -1.62136756 +0
S 0.32917273 +0 -1.69918982 +1 -0.49436756 +0
C -0.41217874 +0 2.12766690 +0 0.61903001 +0
O -0.19114695 +0 0.98670065 +0 0.28707375 +0
C 0.65692354 +0 2.99263322 +0 1.25512951 +0
C -1.77039962 +0 2.76663560 +0 0.42174583 +0
H 0.34260614 +0 3.29890665 +0 2.25563846 +0
H -2.16437830 +0 3.12473511 +0 1.37496696 +0
H 0.80130320 +0 3.90683781 +0 0.67599872 +0
H 1.59184731 +0 2.44509464 +0 1.31882442 +0
H -2.46128908 +0 2.04942711 +0 -0.01382017 +0
H -1.68519895 +0 3.63657948 +0 -0.23211004 +0