Accuracy
rep739sys006g07pt100ab
242 rep739sys006g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys006g07pt100ab
H=0.927+rep739sys006g07pt100a+rep739sys006g07pt100b 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
N 0.00000000 +0 0.00000000 +0 0.93216000 +0
H 0.91244966 +0 0.23251087 +0 1.30534670 +0
H -0.25448877 +0 -0.90561066 +0 1.30505516 +0
H -0.65687853 +0 0.67309966 +0 1.30461327 +0