TS  #    DG(kcal/mol)
    1        3.174
    2        5.545
    3       15.535
    4       19.088
    5       25.257
    6       25.553
    7       26.346
    8       26.620
    9       26.786
   10       29.187
   11       29.365
   12       29.637
   13       29.824
   14       32.273
   15       32.497
   16       36.000
   17       36.930
   18       40.128
   19       40.800
   20       41.270
   21       41.730
   22       46.396
   23       46.533
   24       48.080
   25       49.737
   26       51.838
   27       52.011
   28       58.204
   29       61.385
   30       63.794
   31       65.127
   32       65.152
   33       69.677
   34       71.819
   35       71.902
   36       72.194
   37       75.668
   38       83.374
   39       83.467
   40       84.036
   41       86.619
   42       88.384
   43       90.512
   44       91.014
Conformational isomers are listed in the same line:
1 2 
26 27 
6 9 
10 11 16 44 
17 18 21 
33 34 
