Accuracy
rep739sys015g04pt100ab
366 rep739sys015g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys015g04pt100ab
H=2.855+rep739sys015g04pt100a+rep739sys015g04pt100b HR=NCIA HWT=10
C 2.68020461 +0 0.70509298 +0 -1.87918468 +0
C 2.39620460 +1 2.29409298 +0 0.44781533 +0
C 3.25720461 +0 -0.39490702 +1 0.66481533 +0
H 2.09520461 +0 1.39509298 +0 -2.48718467 +0
H 2.15820460 +0 2.36109298 +0 1.50881533 +0
H 3.22920461 +0 -1.41790702 +0 0.28981533 +0
H 2.63020461 +0 -0.27490702 +0 -2.35318468 +0
H 3.72020461 +0 1.03909298 +0 -1.86918468 +0
H 1.80020461 +0 3.04309298 +0 -0.07318468 +0
H 3.45420461 +0 2.52509298 +0 0.30781533 +0
H 3.05520461 +0 -0.42890702 +0 1.73581532 +0
H 4.25920460 +0 0.01009298 +0 0.50881532 +0
P 1.94920461 +0 0.60909298 +0 -0.17918467 +0
C -2.43470351 +0 -1.27562621 +0 1.61814132 +0
C -2.81343642 +0 -0.41930343 +0 -0.98680046 +0
H -3.48249266 +0 -1.50773563 +0 1.43889534 +0
H -2.59339422 +0 0.00151439 +0 -1.95972944 +0
H -3.83165771 +0 -0.75847044 +0 -0.83881348 +0
H -2.35781842 +0 -0.59972810 +0 2.47107709 +0
H -1.90496877 +0 -2.19124594 +0 1.88742296 +0
P -1.60965316 +0 -0.50298898 +0 0.14797071 +0