Accuracy
rep739sys046g10pt100ab
630 rep739sys046g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys046g10pt100ab
H=2.611+rep739sys046g10pt100a+rep739sys046g10pt100b 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 0.00000000 +0 0.00000000 +0 1.54556514 +0
H 0.00000000 +0 0.00000000 +0 0.45780000 +0
H 0.82472353 +0 0.61064751 +0 1.90791542 +0
H -0.93967275 +0 0.40822467 +0 1.90879612 +0
H 0.11735484 +0 -1.01887250 +0 1.90821052 +0