Accuracy

rep739sys005g19pt100ab    234 rep739sys005g19pt100ab

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    #  Species Formula
   224 rep739sys005g09pt100abC7H11N
   225 rep739sys005g10pt100abC3H9N
   226 rep739sys005g11pt100abC3H7N
   227 rep739sys005g12pt100abC2H9N
   228 rep739sys005g13pt100abC7H9NO2
   229 rep739sys005g14pt100abC3H7NO2
   230 rep739sys005g15pt100abC3H5NO2
   231 rep739sys005g16pt100abC2H7NO2
   232 rep739sys005g17pt100abC11H11N
   233 rep739sys005g18pt100abC7H9N
   234 rep739sys005g19pt100ab C7H7N
   235 rep739sys005g20pt100abC6H9N
   236 rep739sys006g01pt100abH6N2
   237 rep739sys006g02pt100abCH4N2
   238 rep739sys006g03pt100abC2H2N2
   239 rep739sys006g04pt100abCH8N2
   240 rep739sys006g05pt100abC2H6N2
   241 rep739sys006g06pt100abC2H10N2
   242 rep739sys006g07pt100abCH6N2O2
   243 rep739sys006g08pt100abC2H4N2O2
   244 rep739sys006g09pt100abC2H8N2O2 


  
    CHARGE=0
rep739sys005g19pt100ab
H=2.424+rep739sys005g19pt100a+rep739sys005g19pt100b HR=NCIA HWT=10
  C    -0.17544669 +0  -2.00746719 +0   1.57780803 +0
  C    -0.82944669 +1  -2.99346719 +0   2.30680803 +0
  C    -2.21544669 +0  -3.05346719 +1   2.24580803 +0
  C    -2.88544669 +0  -2.12646719 +0   1.45880803 +0
  C    -2.13844669 +0  -1.17946719 +0   0.76780803 +0
  N    -0.80744669 +0  -1.11246719 +0   0.81880803 +0
  H     0.90655331 +0  -1.93346719 +0   1.60380803 +0
  H    -0.26344669 +0  -3.69346719 +0   2.90580803 +0
  H    -2.76044669 +0  -3.80646719 +0   2.79880803 +0
  H    -3.96344669 +0  -2.13346719 +0   1.37980803 +0
  H    -2.63044669 +0  -0.44146719 +0   0.14480803 +0
  C     0.68654669 +0   0.94589608 +0  -0.69620688 +0
  C     0.42237763 +0   1.75555042 +0   0.14332011 +0
  H     0.92161537 +0   0.22708612 +0  -1.44100548 +0
  H     0.18819882 +0   2.47417687 +0   0.88853639 +0