Accuracy
rep739sys036g03pt100ab
563 rep739sys036g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys036g03pt100ab
H=1.821+rep739sys036g03pt100a+rep739sys036g03pt100b HR=NCIA HWT=10
C -1.79549575 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
H -2.13568202 +0 1.03004238 +1 -1.78000000 +0
H -2.13621168 +0 -0.51377680 +0 -2.67122166 +0
H -2.13602844 +0 -0.51367939 +0 -0.88848614 +0
C 1.79549540 +0 -0.00113208 +0 1.30474000 +0
Cl 0.00000000 +0 0.00000000 +0 1.30474000 +0
H 2.13633105 +0 1.02869560 +0 1.30474000 +0
H 2.13588731 +0 -0.51512361 +0 2.19596166 +0
H 2.13570414 +0 -0.51502609 +0 0.41322614 +0