Accuracy
rep739sys034g04pt100ab
552 rep739sys034g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys034g04pt100ab
H=2.139+rep739sys034g04pt100a+rep739sys034g04pt100b 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 1.36928154 +0 -0.00078297 +0 2.58030972 +0
H 1.34894746 +0 -0.89232223 +0 3.20012685 +0
H -1.00767075 +0 0.00057620 +0 2.26192164 +0
H 1.35001407 +0 0.89184022 +0 3.20058757 +0
H 2.28609910 +0 -0.00099679 +0 1.99556147 +0
S 0.00000000 +0 0.00000000 +0 1.37469600 +0