Accuracy
rep739sys047g01pt100ab
631 rep739sys047g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys047g01pt100ab
H=2.567+rep739sys047g01pt100a+rep739sys047g01pt100b HR=NCIA HWT=10
C -1.99504636 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
N -3.14846968 +0 0.00080470 +1 -2.10000000 +0
C 0.00000000 +0 0.00000000 +0 0.99814000 +0
C 0.69604644 +0 -1.20528600 +0 0.99814000 +0
C 2.08678494 +0 -1.20461680 +0 0.99814000 +0
C 2.78135179 +0 0.00001163 +0 0.99766671 +0
C 2.08616005 +0 1.20428619 +0 0.99816315 +0
C 0.69479927 +0 1.20428227 +0 0.99857564 +0
H -1.08185519 +0 -0.00052308 +0 0.99842689 +0
H 0.15461503 +0 -2.14146331 +0 0.99788367 +0
H 2.62708351 +0 -2.14159781 +0 0.99712348 +0
H 3.86320698 +0 0.00053471 +0 0.99737982 +0
H 2.62673676 +0 2.14147495 +0 0.99792305 +0
H 0.15277330 +0 2.14028646 +0 0.99856164 +0