Accuracy

rep739sys005g05pt100ab    220 rep739sys005g05pt100ab

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    #  Species Formula
   210 rep739sys004g19pt100abCH4NO2F
   211 rep739sys004g20pt100abC2H7NO2
   212 rep739sys004g22pt100abC5H7N
   213 rep739sys004g23pt100abC7H7N
   214 rep739sys004g24pt100abC5H6NF
   215 rep739sys004g25pt100abC6H9N
   216 rep739sys005g01pt100abC6H9N
   217 rep739sys005g02pt100abC2H7N
   218 rep739sys005g03pt100abC2H5N
   219 rep739sys005g04pt100abC7H7N
   220 rep739sys005g05pt100ab C3H5N
   221 rep739sys005g06pt100abC3H3N
   222 rep739sys005g07pt100abCH7N
   223 rep739sys005g08pt100abC2H5N
   224 rep739sys005g09pt100abC7H11N
   225 rep739sys005g10pt100abC3H9N
   226 rep739sys005g11pt100abC3H7N
   227 rep739sys005g12pt100abC2H9N
   228 rep739sys005g13pt100abC7H9NO2
   229 rep739sys005g14pt100abC3H7NO2
   230 rep739sys005g15pt100abC3H5NO2 


  
    CHARGE=0
rep739sys005g05pt100ab
H=2.160+rep739sys005g05pt100a+rep739sys005g05pt100b HR=NCIA HWT=10
  C    -2.73533144 +0  -0.05993277 +0   0.22294989 +0
  H    -3.79733144 +1  -0.08393277 +0   0.30894989 +0
  N    -1.59433144 +0  -0.03493277 +1   0.12994989 +0
  C     1.44077739 +0   0.03156830 +0  -0.11743409 +0
  C     1.48318383 +0   1.08417354 +0   0.68580118 +0
  H     1.49410194 +0  -0.97914849 +0   0.26509703 +0
  H     1.35216534 +0   0.13851318 +0  -1.19039993 +0
  H     1.57179588 +0   0.97722867 +0   1.75876703 +0
  H     1.43047577 +0   2.09437566 +0   0.30386592 +0