Accuracy
rep739sys007g02pt100ab
250 rep739sys007g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g02pt100ab
H=2.045+rep739sys007g02pt100a+rep739sys007g02pt100b HR=NCIA HWT=10
H 0.34197624 +0 -0.55665534 +0 0.46172187 +0
H 0.65897624 +1 -1.07265534 +0 0.88972187 +0
C -0.99375985 +0 1.61760279 +1 -1.34173255 +0
O -0.47709448 +0 0.77659543 +0 -0.64415280 +0
C -0.93348532 +0 3.09011115 +0 -0.98980202 +0
C -1.73469112 +0 1.25534294 +0 -2.61128154 +0
H -1.94355206 +0 3.48119402 +0 -0.84684621 +0
H -2.76168185 +0 1.62374892 +0 -2.57063574 +0
H -0.48761946 +0 3.65907960 +0 -1.80802360 +0
H -0.35539298 +0 3.23431325 +0 -0.08263445 +0
H -1.73759690 +0 0.17700937 +0 -2.74774501 +0
H -1.26150657 +0 1.73204885 +0 -3.47176794 +0