Accuracy
rep739sys031g03pt100ab
527 rep739sys031g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys031g03pt100ab
H=2.140+rep739sys031g03pt100a+rep739sys031g03pt100b HR=NCIA HWT=10
N 0.90760737 +0 -0.90314390 +0 -0.95946858 +0
C 2.25360737 +1 -0.33014390 +0 -0.92246858 +0
H 0.54060737 +0 -0.90514390 +1 -1.90146858 +0
H 2.61560737 +0 -0.32914390 +0 0.10553142 +0
H 2.20960737 +0 0.70885610 +0 -1.24946858 +0
H 2.99660737 +0 -0.84714390 +0 -1.54146858 +0
H 0.91460737 +0 -1.86414390 +0 -0.64546858 +0
C -1.96886184 +0 -0.26530748 +0 0.38331356 +0
Cl -0.67897540 +0 0.67563631 +0 0.71777245 +0
N -2.87964774 +0 -0.93020749 +0 0.14762517 +0