Accuracy

rep739sys007g05pt100ab    252 rep739sys007g05pt100ab

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    #  Species Formula
   242 rep739sys006g07pt100abCH6N2O2
   243 rep739sys006g08pt100abC2H4N2O2
   244 rep739sys006g09pt100abC2H8N2O2
   245 rep739sys006g10pt100abC5H8N2
   246 rep739sys006g11pt100abC6H6N2
   247 rep739sys006g12pt100abC6H10N2
   248 rep739sys006g13pt100abC6H8N2O2
   249 rep739sys006g14pt100abC10H10N2
   250 rep739sys007g02pt100abC3H8O
   251 rep739sys007g03pt100abC5H8O
   252 rep739sys007g05pt100ab C4H6O
   253 rep739sys007g06pt100abC6H6O
   254 rep739sys007g07pt100abC3H7OF
   255 rep739sys007g08pt100abC4H5OF
   256 rep739sys007g09pt100abC4H10O
   257 rep739sys007g10pt100abC5H8O
   258 rep739sys007g12pt100abCH6O
   259 rep739sys007g13pt100abC3H6O
   260 rep739sys007g14pt100abCH5OF
   261 rep739sys007g15pt100abC2H8O
   262 rep739sys007g17pt100abH4O 


  
    CHARGE=0
rep739sys007g05pt100ab
H=2.260+rep739sys007g05pt100a+rep739sys007g05pt100b HR=NCIA HWT=10
  C     2.21119714 +0  -0.88324195 +0   0.97875025 +0
  C     2.70719714 +1  -2.03124195 +0   1.49875025 +0
  C     1.63619715 +0  -2.98224195 +1   1.45975025 +0
  C     0.57719714 +0  -2.33424195 +0   0.91875025 +0
  H    -0.43180286 +0  -2.62624195 +0   0.69175025 +0
  H     1.65919715 +0  -4.00524195 +0   1.79075025 +0
  H     2.62819715 +0   0.09075805 +0   0.80275025 +0
  H     3.70619714 +0  -2.18724195 +0   1.86475025 +0
  O     0.90919714 +0  -1.04924195 +0   0.61875025 +0
  H    -0.25829334 +0   0.29807859 +0  -0.17578043 +0
  H    -0.70186908 +0   0.80997888 +0  -0.47765402 +0