Accuracy
rep739sys013g08pt100ab
343 rep739sys013g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g08pt100ab
H=2.807+rep739sys013g08pt100a+rep739sys013g08pt100b HR=NCIA HWT=10
C -0.17544669 +0 -2.00746719 +0 1.57780803 +0
C -0.82944669 +1 -2.99346719 +0 2.30680803 +0
C -2.21544669 +0 -3.05346719 +1 2.24580803 +0
C -2.88544669 +0 -2.12646719 +0 1.45880803 +0
C -2.13844669 +0 -1.17946719 +0 0.76780803 +0
N -0.80744669 +0 -1.11246719 +0 0.81880803 +0
H 0.90655331 +0 -1.93346719 +0 1.60380803 +0
H -0.26344669 +0 -3.69346719 +0 2.90580803 +0
H -2.76044669 +0 -3.80646719 +0 2.79880803 +0
H -3.96344669 +0 -2.13346719 +0 1.37980803 +0
H -2.63044669 +0 -0.44146719 +0 0.14480803 +0
C 1.10280808 +0 2.95073880 +0 -0.41800348 +0
C 1.64964845 +0 0.99433049 +0 -2.29839736 +0
H 1.69068976 +0 3.48782614 +0 -1.15948734 +0
H 1.65787053 +0 0.02721176 +0 -2.78492666 +0
H 2.18233255 +0 1.78548353 +0 -2.81223928 +0
H 1.60174794 +0 3.01441487 +0 0.55011499 +0
H 0.13139145 +0 3.43655077 +0 -0.30924935 +0
P 0.84757932 +0 1.16776028 +0 -0.85950535 +0