Accuracy
rep739sys052g04pt100ab
674 rep739sys052g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys052g04pt100ab
H=1.938+rep739sys052g04pt100a+rep739sys052g04pt100b 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 1.39018486 +0 -0.00023220 +0 0.99645000 +0
F 0.00000000 +0 0.00000000 +0 0.99645000 +0
H 1.74013790 +0 1.03082302 +0 0.99645000 +0
H 1.74050606 +0 -0.51605032 +0 1.88924994 +0
H 1.74020836 +0 -0.51542748 +0 0.10283354 +0