Accuracy

rep739sys008g06pt100ab    271 rep739sys008g06pt100ab

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    #  Species Formula
   261 rep739sys007g15pt100abC2H8O
   262 rep739sys007g17pt100abH4O
   263 rep739sys007g18pt100abC2H4O
   264 rep739sys007g19pt100abH3OF
   265 rep739sys007g20pt100abCH6O
   266 rep739sys008g01pt100abC9H12O
   267 rep739sys008g02pt100abC5H10O
   268 rep739sys008g03pt100abC5H8O
   269 rep739sys008g04pt100abC10H10O
   270 rep739sys008g05pt100abC6H8O
   271 rep739sys008g06pt100ab C6H6O
   272 rep739sys008g07pt100abC4H10O
   273 rep739sys008g08pt100abC5H8O
   274 rep739sys008g09pt100abC7H10O
   275 rep739sys008g10pt100abC3H8O
   276 rep739sys008g11pt100abC3H6O
   277 rep739sys008g12pt100abC2H8O
   278 rep739sys008g13pt100abC6H8O
   279 rep739sys008g14pt100abC2H6O
   280 rep739sys008g15pt100abC2H4O
   281 rep739sys008g16pt100abCH6O 


  
    CHARGE=0
rep739sys008g06pt100ab
H=2.157+rep739sys008g06pt100a+rep739sys008g06pt100b 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
  C    -0.73700836 +0   0.85053071 +0  -0.50156791 +0
  C    -0.19696163 +0   0.69591719 +0  -1.55730234 +0
  H    -1.21681894 +0   0.98725513 +0   0.43531962 +0
  H     0.28211412 +0   0.55856324 +0  -2.49444230 +0