Accuracy

rep739sys009g19pt100ab    300 rep739sys009g19pt100ab

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    #  Species Formula
   290 rep739sys009g09pt100abC2H9NO
   291 rep739sys009g10pt100abC4H9NO3
   292 rep739sys009g11pt100abC5H7NO3
   293 rep739sys009g12pt100abC2H7NO3
   294 rep739sys009g13pt100abC8H11NO
   295 rep739sys009g14pt100abC9H9NO
   296 rep739sys009g15pt100abC6H9NO
   297 rep739sys009g16pt100abH5NO
   298 rep739sys009g17pt100abCH3NO
   299 rep739sys009g18pt100abCH7NO
   300 rep739sys009g19pt100ab CH5NO3
   301 rep739sys009g20pt100abC5H7NO
   302 rep739sys010g01pt100abC6H12O2
   303 rep739sys010g02pt100abC7H10O2
   304 rep739sys010g03pt100abC8H8O2
   305 rep739sys010g04pt100abC4H10O2
   306 rep739sys010g05pt100abC5H8O2
   307 rep739sys010g06pt100abC2H8O2
   308 rep739sys010g07pt100abC3H8O2
   309 rep739sys010g08pt100abC4H6O2
   310 rep739sys010g09pt100abCH6O2 


  
    CHARGE=0
rep739sys009g19pt100ab
H=0.769+rep739sys009g19pt100a+rep739sys009g19pt100b HR=NCIA HWT=10
  H    -1.00458420 +0  -0.48631303 +0   1.93896087 +0
  H    -0.43058420 +1   0.92568697 +0   1.99096087 +0
  O    -0.51858420 +0   0.15868697 +1   1.41996087 +0
  C    -0.24255505 +0  -1.48529219 +0  -0.93028483 +0
  H    -0.01505458 +0  -1.87683306 +0  -1.91827283 +0
  H    -1.31457262 +0  -1.41951851 +0  -0.78772904 +0
  H     0.24881508 +0  -2.07685548 +0  -0.16676124 +0
  N     0.32117011 +0  -0.09827818 +0  -0.87941166 +0
  O     1.47243655 +0   0.02030691 +0  -0.50074537 +0
  O    -0.40303581 +0   0.80997878 +0  -1.24540083 +0