Accuracy
rep739sys013g02pt100ab
337 rep739sys013g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g02pt100ab
H=2.369+rep739sys013g02pt100a+rep739sys013g02pt100b HR=NCIA HWT=10
C -2.73533144 +0 -0.05993277 +0 0.22294989 +0
H -3.79733144 +1 -0.08393277 +0 0.30894989 +0
N -1.59433144 +0 -0.03493277 +1 0.12994989 +0
C 2.96986590 +0 1.22390901 +0 0.64841655 +0
C 2.75958030 +0 -0.97462559 +0 -1.02031788 +0
H 4.00606145 +0 1.02266267 +0 0.38447583 +0
H 2.30977149 +0 -1.77651264 +0 -1.59193505 +0
H 3.83938428 +0 -0.90504946 +0 -1.07409082 +0
H 2.85928117 +0 1.17219427 +0 1.73255012 +0
H 2.71434843 +0 2.24217073 +0 0.34951040 +0
P 1.78450528 +0 0.03909959 +0 -0.14545047 +0