Accuracy
rep739sys049g01pt100ab
649 rep739sys049g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g01pt100ab
H=1.950+rep739sys049g01pt100a+rep739sys049g01pt100b HR=NCIA HWT=10
C -1.99504636 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
N -3.14846968 +0 0.00080470 +1 -2.10000000 +0
C 0.00000000 +0 0.00000000 +0 1.97280193 +0
O 0.00000000 +0 0.00000000 +0 0.76414400 +0
C 0.83339055 +0 0.98390270 +0 2.76851838 +0
C -0.83138188 +0 -0.98231982 +0 2.77018387 +0
H 1.55331117 +0 0.44612324 +0 3.38990759 +0
H -0.19503618 +0 -1.56172359 +0 3.44207703 +0
H 0.19934440 +0 1.55916668 +0 3.44606161 +0
H 1.36074795 +0 1.65506553 +0 2.09816577 +0
H -1.36263626 +0 -1.65304338 +0 2.09986104 +0
H -1.54780006 +0 -0.44717290 +0 3.39624437 +0