Accuracy
rep739sys048g08pt100ab
646 rep739sys048g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys048g08pt100ab
H=0.618+rep739sys048g08pt100a+rep739sys048g08pt100b HR=NCIA HWT=10
C -1.49805941 +0 0.00000000 +0 -1.60000000 +0
H -1.80851906 +1 0.01275883 +0 -2.64145716 +0
H -1.83572426 +0 0.89667970 +1 -1.09421550 +0
H -1.83493924 +0 -0.90925307 +0 -1.11612932 +0
N 0.00000000 +0 0.00000000 +0 -1.60000000 +0
O 0.55587982 +0 -1.08312142 +0 -1.62665747 +0
O 0.55598129 +0 1.08362254 +0 -1.60000000 +0
C 2.15572278 +0 -0.00054157 +0 1.45472000 +0
I 0.00000000 +0 0.00000000 +0 1.45472000 +0
H 2.47937649 +0 1.03286845 +0 1.45472000 +0
H 2.47981064 +0 -0.51648028 +0 2.34975257 +0
H 2.47975439 +0 -0.51696973 +0 0.56103410 +0