Accuracy
rep739sys005g08pt100ab
223 rep739sys005g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g08pt100ab
H=1.856+rep739sys005g08pt100a+rep739sys005g08pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 2.29631534 +0 -0.00077719 +0 0.00057561 +0
H 3.36206192 +0 -0.00039788 +0 0.00029468 +0
N 1.15125868 +0 -0.00038964 +0 0.00028858 +0