Accuracy

rep739sys003g06pt100ab    191 rep739sys003g06pt100ab

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    #  Species Formula
   181 rep739sys002g16pt100abCH5F
   182 rep739sys002g17pt100abC7H10
   183 rep739sys002g18pt100abC3H8
   184 rep739sys002g19pt100abC3H6
   185 rep739sys002g20pt100abC2H8
   186 rep739sys003g01pt100abC12H12
   187 rep739sys003g02pt100abC8H10
   188 rep739sys003g03pt100abC4H8
   189 rep739sys003g04pt100abC8H8
   190 rep739sys003g05pt100abC4H6
   191 rep739sys003g06pt100ab C4H4
   192 rep739sys003g07pt100abC7H10
   193 rep739sys003g08pt100abC3H8
   194 rep739sys003g09pt100abC3H6
   195 rep739sys003g10pt100abC2H8
   196 rep739sys004g02pt100abH5N
   197 rep739sys004g03pt100abC2H5N
   198 rep739sys004g05pt100abCH3N
   199 rep739sys004g06pt100abC3H3N
   200 rep739sys004g07pt100abH4NF
   201 rep739sys004g08pt100abCH2NF 


  
    CHARGE=0
rep739sys003g06pt100ab
H=2.119+rep739sys003g06pt100a+rep739sys003g06pt100b HR=NCIA HWT=10
  C     0.00000000 +0   0.00000000 +0  -1.70000000 +0
  C    -1.19588085 +1   0.00000000 +0  -1.70000000 +0
  H     1.06144689 +0   0.00071410 +1  -1.70000000 +0
  H    -2.25730014 +0   0.00027970 +0  -1.70010773 +0
  C     0.00000000 +0   0.00000000 +0   1.28962000 +0
  C     1.19588043 +0  -0.00099381 +0   1.28962000 +0
  H    -1.06144592 +0   0.00159619 +0   1.28962000 +0
  H     2.25729959 +0  -0.00159618 +0   1.28972773 +0