Accuracy
rep739sys008g01pt100ab
266 rep739sys008g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g01pt100ab
H=2.038+rep739sys008g01pt100a+rep739sys008g01pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.39183153 +1 0.00000000 +0 -1.70000000 +0
C -2.08675184 +0 1.20467413 +1 -1.70000000 +0
C -1.39092696 +0 2.40857633 +0 -1.69952671 +0
C -0.00039876 +0 2.40881067 +0 -1.70002315 +0
C 0.69540888 +0 1.20393036 +0 -1.70043564 +0
H 0.54057620 +0 -0.93711701 +0 -1.70028690 +0
H -1.93176756 +0 -0.93704056 +0 -1.69974367 +0
H -3.16835042 +0 1.20397865 +0 -1.69898348 +0
H -1.93150316 +0 3.34569334 +0 -1.69923982 +0
H 0.54084060 +0 3.34561689 +0 -1.69978305 +0
H 1.77702542 +0 1.20264146 +0 -1.70042165 +0
C 0.00000000 +0 0.00000000 +0 2.22923593 +0
O 0.00000000 +0 0.00000000 +0 1.02057800 +0
C 1.26887671 +0 -0.22925146 +0 3.02495238 +0
C -1.26650116 +0 0.22830433 +0 3.02661787 +0
H 1.16348232 +0 -1.12165522 +0 3.64634159 +0
H -1.44975244 +0 -0.61256637 +0 3.69851103 +0
H 1.44969430 +0 0.60755686 +0 3.70249561 +0
H 2.11385043 +0 -0.35001896 +0 2.35459977 +0
H -2.11304446 +0 0.35266569 +0 2.35629504 +0
H -1.16163356 +0 1.11635840 +0 3.65267837 +0