Accuracy
rep739sys050g02pt100ab
658 rep739sys050g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys050g02pt100ab
H=2.634+rep739sys050g02pt100a+rep739sys050g02pt100b HR=NCIA HWT=10
C -2.15572285 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
H -2.47911693 +0 1.03349130 +1 -2.10000000 +0
H -2.47994031 +0 -0.51585728 +0 -2.99503257 +0
H -2.47988418 +0 -0.51634673 +0 -1.20631410 +0
C 1.46070258 +0 0.00075816 +0 2.65886215 +0
C -1.30471978 +0 -0.00067720 +0 2.53685341 +0
H 1.17393090 +0 -0.00523562 +0 3.70842971 +0
H -2.30286162 +0 -0.00092733 +0 2.11755661 +0
H -1.24747566 +0 -0.00147340 +0 3.61871822 +0
H 2.07371635 +0 0.88093607 +0 2.45948821 +0
H 2.08006640 +0 -0.87364008 +0 2.45075839 +0
P 0.00000000 +0 0.00000000 +0 1.51631000 +0