Accuracy

rep739sys010g06pt100ab    307 rep739sys010g06pt100ab

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    #  Species Formula
   297 rep739sys009g16pt100abH5NO
   298 rep739sys009g17pt100abCH3NO
   299 rep739sys009g18pt100abCH7NO
   300 rep739sys009g19pt100abCH5NO3
   301 rep739sys009g20pt100abC5H7NO
   302 rep739sys010g01pt100abC6H12O2
   303 rep739sys010g02pt100abC7H10O2
   304 rep739sys010g03pt100abC8H8O2
   305 rep739sys010g04pt100abC4H10O2
   306 rep739sys010g05pt100abC5H8O2
   307 rep739sys010g06pt100ab C2H8O2
   308 rep739sys010g07pt100abC3H8O2
   309 rep739sys010g08pt100abC4H6O2
   310 rep739sys010g09pt100abCH6O2
   311 rep739sys010g10pt100abH4O2
   312 rep739sys011g02pt100abC2H7P
   313 rep739sys011g03pt100abC4H7P
   314 rep739sys011g04pt100abC2H6FP
   315 rep739sys011g05pt100abC3H9P
   316 rep739sys011g07pt100abH5P
   317 rep739sys011g08pt100abC2H5P 


  
    CHARGE=0
rep739sys010g06pt100ab
H=2.318+rep739sys010g06pt100a+rep739sys010g06pt100b HR=NCIA HWT=10
  C     0.27832284 +0  -0.30312049 +0  -2.58374141 +0
  H    -0.09367716 +1  -1.18112049 +0  -3.11974141 +0
  H     1.33932284 +0  -1.25712049 +1  -1.24474141 +0
  H     1.11432284 +0   0.12587951 +0  -3.14274141 +0
  H    -0.51867716 +0   0.43487951 +0  -2.53774141 +0
  O     0.63432284 +0  -0.60712049 +0  -1.24074141 +0
  C    -0.29439838 +0   0.31806266 +0   2.61476417 +0
  H    -1.12963660 +0  -0.11317440 +0   3.17420649 +0
  H    -1.35503429 +0   1.27245751 +0   1.27575710 +0
  H     0.07530262 +0   1.19663262 +0   3.15035170 +0
  H     0.50486209 +0  -0.41748589 +0   2.56872027 +0
  O    -0.65018091 +0   0.62229850 +0   1.27175995 +0