Accuracy
rep739sys009g03pt100ab
284 rep739sys009g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g03pt100ab
H=2.215+rep739sys009g03pt100a+rep739sys009g03pt100b 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 2.84801197 +0 0.06240167 +0 -0.23213419 +0
O 1.64363613 +0 0.03601306 +0 -0.13396859 +0
C 3.74411897 +0 0.14447606 +0 0.98689207 +0
C 3.53954668 +0 0.01574402 +0 -1.57807951 +0
H 4.34455469 +0 1.05638036 +0 0.94784727 +0
H 4.18439302 +0 0.88763245 +0 -1.70484219 +0
H 4.44367994 +0 -0.69361036 +0 1.00217637 +0
H 3.14522720 +0 0.14130089 +0 1.89202000 +0
H 2.80242214 +0 -0.01371397 +0 -2.37633614 +0
H 4.18204867 +0 -0.86454445 +0 -1.64030819 +0