Accuracy
rep739sys005g07pt100ab
222 rep739sys005g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g07pt100ab
H=1.972+rep739sys005g07pt100a+rep739sys005g07pt100b 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
N 1.25844787 +0 -0.00042592 +0 0.00031545 +0
H 1.63201881 +0 0.87111618 +0 -0.35570857 +0
H 1.63123585 +0 -0.74398585 +0 -0.57596031 +0
H 1.63062441 +0 -0.12791689 +0 0.93225143 +0