Accuracy

rep739sys008g11pt100ab    276 rep739sys008g11pt100ab

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    #  Species Formula
   266 rep739sys008g01pt100abC9H12O
   267 rep739sys008g02pt100abC5H10O
   268 rep739sys008g03pt100abC5H8O
   269 rep739sys008g04pt100abC10H10O
   270 rep739sys008g05pt100abC6H8O
   271 rep739sys008g06pt100abC6H6O
   272 rep739sys008g07pt100abC4H10O
   273 rep739sys008g08pt100abC5H8O
   274 rep739sys008g09pt100abC7H10O
   275 rep739sys008g10pt100abC3H8O
   276 rep739sys008g11pt100ab C3H6O
   277 rep739sys008g12pt100abC2H8O
   278 rep739sys008g13pt100abC6H8O
   279 rep739sys008g14pt100abC2H6O
   280 rep739sys008g15pt100abC2H4O
   281 rep739sys008g16pt100abCH6O
   282 rep739sys009g01pt100abC3H9NO
   283 rep739sys009g02pt100abC4H7NO
   284 rep739sys009g03pt100abC4H7NO
   285 rep739sys009g04pt100abC5H5NO
   286 rep739sys009g05pt100abCH7NO 


  
    CHARGE=0
rep739sys008g11pt100ab
H=2.241+rep739sys008g11pt100a+rep739sys008g11pt100b 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    -0.57976690 +0   0.55490413 +0   1.13402949 +0
  C     0.14376629 +0  -0.10057053 +0   1.82466955 +0
  H    -1.22148049 +0   1.13721892 +0   0.52101793 +0
  H     0.78609209 +0  -0.68209685 +0   2.43774026 +0