Accuracy
rep739sys002g19pt100ab
184 rep739sys002g19pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g19pt100ab
H=2.305+rep739sys002g19pt100a+rep739sys002g19pt100b HR=NCIA HWT=10
C -1.48554766 +0 -1.16448888 +0 0.02776725 +0
H -0.62954766 +1 -0.49348888 +0 0.01176725 +0
H -1.45254766 +0 -1.77248888 +1 0.92976725 +0
H -2.40354766 +0 -0.58248888 +0 0.01676725 +0
H -1.45554766 +0 -1.81148888 +0 -0.84623275 +0
C 1.11036469 +0 0.87039101 +0 -0.02075448 +0
C 0.43282949 +0 1.72294388 +0 -0.51495147 +0
H 1.71156077 +0 0.11391535 +0 0.41853794 +0
H -0.16850910 +0 2.47979779 +0 -0.95332922 +0