Accuracy

rep739sys005g10pt100ab    225 rep739sys005g10pt100ab

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    #  Species Formula
   215 rep739sys004g25pt100abC6H9N
   216 rep739sys005g01pt100abC6H9N
   217 rep739sys005g02pt100abC2H7N
   218 rep739sys005g03pt100abC2H5N
   219 rep739sys005g04pt100abC7H7N
   220 rep739sys005g05pt100abC3H5N
   221 rep739sys005g06pt100abC3H3N
   222 rep739sys005g07pt100abCH7N
   223 rep739sys005g08pt100abC2H5N
   224 rep739sys005g09pt100abC7H11N
   225 rep739sys005g10pt100ab C3H9N
   226 rep739sys005g11pt100abC3H7N
   227 rep739sys005g12pt100abC2H9N
   228 rep739sys005g13pt100abC7H9NO2
   229 rep739sys005g14pt100abC3H7NO2
   230 rep739sys005g15pt100abC3H5NO2
   231 rep739sys005g16pt100abC2H7NO2
   232 rep739sys005g17pt100abC11H11N
   233 rep739sys005g18pt100abC7H9N
   234 rep739sys005g19pt100abC7H7N
   235 rep739sys005g20pt100abC6H9N 


  
    CHARGE=0
rep739sys005g10pt100ab
H=2.485+rep739sys005g10pt100a+rep739sys005g10pt100b HR=NCIA HWT=10
  N     0.90760737 +0  -0.90314390 +0  -0.95946858 +0
  C     2.25360737 +1  -0.33014390 +0  -0.92246858 +0
  H     0.54060737 +0  -0.90514390 +1  -1.90146858 +0
  H     2.61560737 +0  -0.32914390 +0   0.10553142 +0
  H     2.20960737 +0   0.70885610 +0  -1.24946858 +0
  H     2.99660737 +0  -0.84714390 +0  -1.54146858 +0
  H     0.91460737 +0  -1.86414390 +0  -0.64546858 +0
  C    -0.85482433 +0   0.85062044 +0   0.90366949 +0
  C    -1.90235526 +0   0.08652932 +0   0.63199559 +0
  H    -0.19283082 +0   0.63577116 +0   1.73211767 +0
  H    -0.61785146 +0   1.72274821 +0   0.30887371 +0
  H    -2.13932813 +0  -0.78559845 +0   1.22679137 +0
  H    -2.56444997 +0   0.30121674 +0  -0.19547097 +0