Accuracy
rep739sys053g04pt100ab
678 rep739sys053g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys053g04pt100ab
H=2.075+rep739sys053g04pt100a+rep739sys053g04pt100b 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 1.79549557 +0 -0.00080694 +0 1.26473600 +0
Cl 0.00000000 +0 0.00000000 +0 1.26473600 +0
H 2.13614473 +0 1.02908245 +0 1.26473600 +0
H 2.13598056 +0 -0.51473682 +0 2.15595766 +0
H 2.13579737 +0 -0.51463933 +0 0.37322214 +0