Accuracy
rep739sys051g04pt100ab
666 rep739sys051g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys051g04pt100ab
H=2.300+rep739sys051g04pt100a+rep739sys051g04pt100b HR=NCIA HWT=10
C -2.15572285 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
H -2.47911693 +0 1.03349130 +1 -2.10000000 +0
H -2.47994031 +0 -0.51585728 +0 -2.99503257 +0
H -2.47988418 +0 -0.51634673 +0 -1.20631410 +0
C 1.36928166 +0 -0.00053501 +0 2.55945373 +0
H 1.34910902 +0 -0.89207794 +0 3.17927085 +0
H -1.00767084 +0 0.00039372 +0 2.24106564 +0
H 1.34985255 +0 0.89208468 +0 3.17973157 +0
H 2.28609924 +0 -0.00058280 +0 1.97470547 +0
S 0.00000000 +0 0.00000000 +0 1.35384000 +0