TS  #    DG(kcal/mol)
    1        3.473
    2        5.227
    3        6.080
    4       13.266
    5       15.175
    6       26.486
    7       26.570
    8       28.132
    9       29.654
   10       30.206
   11       32.966
   12       39.550
   13       46.931
   14       51.746
   15       54.674
   16       55.819
   17       55.885
   18       56.169
   19       56.587
   20       58.088
   21       59.366
   22       60.625
   23       63.124
   24       63.563
   25       63.823
   26       63.832
   27       64.575
   28       65.297
   29       65.745
   30       66.337
   31       67.276
   32       68.396
   33       68.769
   34       69.053
   35       70.445
   36       71.729
   37       71.988
   38       72.011
   39       73.488
   40       74.080
   41       74.142
   42       77.163
   43       78.265
   44       78.426
   45       78.616
   46       79.163
   47       79.482
   48       80.697
   49       82.418
   50       82.430
   51       82.634
   52       82.865
   53       83.072
   54       83.557
   55       84.081
   56       84.947
   57       85.051
   58       85.453
   59       85.635
   60       85.968
   61       86.180
   62       86.297
   63       86.428
   64       86.530
   65       87.111
   66       87.200
   67       87.203
   68       87.398
   69       87.455
   70       87.552
   71       87.595
   72       87.637
   73       87.650
   74       87.772
   75       87.830
   76       88.471
   77       89.010
   78       89.153
   79       89.852
   80       90.199
   81       90.327
   82       90.366
   83       90.488
   84       90.571
   85       90.614
   86       90.977
   87       91.294
   88       91.438
   89       91.530
   90       91.597
   91       91.656
   92       91.926
   93       91.933
   94       92.092
   95       92.201
   96       92.507
   97       93.360
   98       93.837
   99       93.967
  100       94.051
  101       94.448
  102       94.585
  103       94.904
  104       95.381
  105       95.444
  106       95.604
  107       95.740
  108       95.756
  109       95.828
  110       96.227
  111       96.308
  112       96.823
  113       96.923
  114       97.029
  115       97.107
  116       97.342
  117       97.370
  118       98.261
  119       98.402
  120       98.445
  121       98.518
  122       98.573
  123       98.574
  124       98.612
  125       98.614
  126       98.929
  127       99.103
  128       99.707
  129       99.746
  130       99.826
  131       99.924
Conformational isomers are listed in the same line:
1 2 3 
6 7 
30 35 42 
54 59 
39 97 
56 62 
61 66 68 71 88 
78 86 
82 84 85 94 95 96 98 102 
92 108 109 119 129 
99 103 107 112 
101 110 115 118 
113 123 125 130 131 
116 117 120 
