Accuracy
rep739sys025g01pt100ab
484 rep739sys025g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys025g01pt100ab
H=1.084+rep739sys025g01pt100a+rep739sys025g01pt100b HR=NCIA HWT=10
C -1.26483438 +0 0.00000000 +0 -1.40000000 +0
F 0.00000000 +1 0.00000000 +0 -1.40000000 +0
N -2.41546961 +0 0.00074570 +1 -1.40000000 +0
C 0.00000000 +0 0.00000000 +0 2.06610993 +0
O 0.00000000 +0 0.00000000 +0 0.85745200 +0
C 0.83343598 +0 0.98386422 +0 2.86182638 +0
C -0.83142723 +0 -0.98228143 +0 2.86349187 +0
H 1.55333177 +0 0.44605152 +0 3.48321559 +0
H -0.19510828 +0 -1.56171459 +0 3.53538503 +0
H 0.19941639 +0 1.55915747 +0 3.53936961 +0
H 1.36082437 +0 1.65500270 +0 2.19147377 +0
H -1.36271258 +0 -1.65298047 +0 2.19316904 +0
H -1.54782070 +0 -0.44710144 +0 3.48955238 +0