Accuracy
rep739sys014g02pt100ab
352 rep739sys014g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g02pt100ab
H=2.567+rep739sys014g02pt100a+rep739sys014g02pt100b HR=NCIA HWT=10
C 2.21119714 +0 -0.88324195 +0 0.97875025 +0
C 2.70719714 +1 -2.03124195 +0 1.49875025 +0
C 1.63619715 +0 -2.98224195 +1 1.45975025 +0
C 0.57719714 +0 -2.33424195 +0 0.91875025 +0
H -0.43180286 +0 -2.62624195 +0 0.69175025 +0
H 1.65919715 +0 -4.00524195 +0 1.79075025 +0
H 2.62819715 +0 0.09075805 +0 0.80275025 +0
H 3.70619714 +0 -2.18724195 +0 1.86475025 +0
O 0.90919714 +0 -1.04924195 +0 0.61875025 +0
C -0.94268649 +0 1.65797570 +0 -2.37963794 +0
C -2.11658364 +0 1.93339503 +0 0.11206001 +0
H -1.69592070 +0 2.42393743 +0 -2.55228453 +0
H -2.31599975 +0 1.77357510 +0 1.16409984 +0
H -2.73735030 +0 2.67333966 +0 -0.37869420 +0
H -1.12974046 +0 0.81432967 +0 -3.04561180 +0
H 0.04035472 +0 2.05641524 +0 -2.63725571 +0
P -0.91786562 +0 1.05924565 +0 -0.62464955 +0