Accuracy
rep739sys003g03pt100ab
188 rep739sys003g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g03pt100ab
H=2.385+rep739sys003g03pt100a+rep739sys003g03pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.32475017 +1 0.00000000 +0 -1.70000000 +0
H 0.56943718 +0 0.92003440 +1 -1.70000000 +0
H 0.56843246 +0 -0.92055860 +0 -1.70118169 +0
H -1.89318263 +0 0.92055860 +0 -1.69881831 +0
H -1.89415942 +0 -0.91920280 +0 -1.70055468 +0
C 0.00000000 +0 0.00000000 +0 1.24576000 +0
C 1.32475005 +0 -0.00055440 +0 1.24576000 +0
H -0.56905210 +0 0.92027263 +0 1.24576000 +0
H -0.56881766 +0 -0.92032064 +0 1.24694169 +0
H 1.89356771 +0 0.91976623 +0 1.24457831 +0
H 1.89377457 +0 -0.91999542 +0 1.24631468 +0