Accuracy
rep739sys024g08pt100ab
482 rep739sys024g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys024g08pt100ab
H=2.194+rep739sys024g08pt100a+rep739sys024g08pt100b 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 0.12000537 +0 1.40624934 +0 0.48326857 +0
F 0.39918146 +0 0.54997597 +0 -0.40479822 +0
N -0.13334214 +0 2.18503166 +0 1.29152294 +0