Accuracy
rep739sys005g04pt100ab
219 rep739sys005g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g04pt100ab
H=2.208+rep739sys005g04pt100a+rep739sys005g04pt100b 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 1.29905129 +0 0.02846300 +0 -0.10588236 +0
C 1.22762899 +0 1.31306062 +0 -0.63682757 +0
C 1.27223936 +0 2.41738319 +0 0.20734987 +0
C 1.38769325 +0 2.23780382 +0 1.58138577 +0
C 1.45955896 +0 0.95451000 +0 2.11200926 +0
C 1.41539141 +0 -0.15070176 +0 1.26794695 +0
H 1.26463457 +0 -0.83058152 +0 -0.76259310 +0
H 1.13722921 +0 1.45129759 +0 -1.70560932 +0
H 1.21567752 +0 3.41536036 +0 -0.20580789 +0
H 1.42210997 +0 3.09684834 +0 2.23809651 +0
H 1.54951532 +0 0.81496923 +0 3.18111273 +0
H 1.47079510 +0 -1.14948057 +0 1.67936805 +0