Accuracy
rep739sys050g01pt100ab
657 rep739sys050g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys050g01pt100ab
H=2.632+rep739sys050g01pt100a+rep739sys050g01pt100b 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 1.46070259 +0 0.00072562 +0 2.52730715 +0
C -1.30471979 +0 -0.00064813 +0 2.40529840 +0
H 1.17393078 +0 -0.00526178 +0 3.57687471 +0
H -2.30286164 +0 -0.00087601 +0 1.98600162 +0
H -1.24747569 +0 -0.00144560 +0 3.48716322 +0
H 2.07373598 +0 0.88088986 +0 2.32793321 +0
H 2.08004693 +0 -0.87368643 +0 2.31920339 +0
P 0.00000000 +0 0.00000000 +0 1.38475500 +0