Accuracy
rep739sys030g01pt100ab
517 rep739sys030g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys030g01pt100ab
H=2.156+rep739sys030g01pt100a+rep739sys030g01pt100b HR=NCIA HWT=10
C -1.63127098 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
N -2.78330030 +0 0.00066159 +1 -1.78000000 +0
C 0.00000000 +0 0.00000000 +0 1.07464400 +0
C 0.69605438 +0 -1.20528142 +0 1.07464400 +0
C 2.08679287 +0 -1.20460306 +0 1.07464400 +0
C 2.78135179 +0 0.00002995 +0 1.07417071 +0
C 2.08615212 +0 1.20429992 +0 1.07466715 +0
C 0.69479134 +0 1.20428684 +0 1.07507964 +0
H -1.08185518 +0 -0.00053020 +0 1.07493090 +0
H 0.15462913 +0 -2.14146230 +0 1.07438767 +0
H 2.62709761 +0 -2.14158051 +0 1.07362749 +0
H 3.86320697 +0 0.00056014 +0 1.07388382 +0
H 2.62672266 +0 2.14149224 +0 1.07442705 +0
H 0.15275921 +0 2.14028747 +0 1.07506565 +0