Accuracy
rep739sys049g05pt100ab
653 rep739sys049g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g05pt100ab
H=2.322+rep739sys049g05pt100a+rep739sys049g05pt100b 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 -0.24839635 +0 -1.06458084 +0 1.77834498 +0
C -0.16185017 +0 -0.69755882 +0 3.07916187 +0
C 0.16402637 +0 0.69770728 +0 3.07912746 +0
C 0.24833526 +0 1.06431903 +0 1.77814559 +0
H 0.46557738 +0 1.99344135 +0 1.28376560 +0
H 0.31340880 +0 1.33319910 +0 3.93379351 +0
H -0.46589534 +0 -1.99283116 +0 1.28378807 +0
H -0.30986958 +0 -1.33369665 +0 3.93339364 +0
O 0.00000000 +0 0.00000000 +0 0.96758800 +0