TS  #    DG(kcal/mol)
    1        0.972
    2        1.825
    3        2.139
    4        2.364
    5        2.536
    6       10.796
    7       11.307
    8       11.930
    9       12.386
   10       20.334
   11       20.389
   12       21.624
   13       29.649
   14       30.865
   15       32.509
   16       32.715
   17       33.538
   18       34.414
   19       38.820
   20       39.187
   21       39.205
   22       39.624
   23       40.479
   24       40.484
   25       41.588
   26       42.176
   27       42.379
   28       42.420
   29       43.250
   30       43.673
   31       44.126
   32       45.320
   33       45.558
   34       46.568
   35       46.793
   36       47.058
   37       47.113
   38       47.180
   39       47.415
   40       48.259
   41       48.874
   42       49.649
   43       49.893
   44       50.133
   45       50.541
   46       50.546
   47       50.804
   48       51.104
   49       51.901
   50       52.803
   51       52.823
   52       53.912
   53       54.285
   54       54.845
   55       56.243
   56       57.150
   57       57.186
   58       58.265
   59       58.482
   60       58.960
   61       60.399
   62       60.414
   63       60.533
   64       60.648
   65       60.760
   66       61.598
   67       61.637
   68       61.818
   69       62.205
   70       62.271
   71       63.063
   72       63.390
   73       63.751
   74       63.820
   75       63.936
   76       63.960
   77       65.211
   78       65.518
   79       65.912
   80       66.098
   81       66.141
   82       66.243
   83       66.280
   84       67.301
   85       67.439
   86       67.508
   87       67.577
   88       67.852
   89       68.329
   90       68.448
   91       68.638
   92       69.114
   93       69.324
   94       69.450
   95       69.668
   96       69.689
   97       69.965
   98       70.500
   99       70.651
  100       71.348
  101       72.415
  102       72.486
  103       73.501
  104       73.533
  105       73.865
  106       74.042
  107       74.148
  108       74.884
  109       75.187
  110       75.538
  111       76.675
  112       76.696
  113       76.759
  114       77.046
  115       77.061
  116       77.260
  117       77.271
  118       77.283
  119       78.392
  120       79.032
  121       79.063
  122       79.179
  123       79.191
  124       79.732
  125       80.072
  126       80.226
  127       80.246
  128       80.502
  129       81.107
  130       81.215
  131       81.374
  132       81.824
  133       82.109
  134       82.458
  135       82.932
  136       83.352
  137       83.752
  138       83.934
  139       83.971
  140       84.556
  141       84.858
  142       84.961
  143       85.121
  144       85.280
  145       85.307
  146       85.361
  147       85.487
  148       85.712
  149       86.245
  150       86.483
  151       86.742
  152       87.041
  153       87.134
  154       87.245
  155       87.676
  156       87.695
  157       88.242
  158       88.257
  159       88.414
  160       88.593
  161       88.798
  162       89.201
  163       89.790
  164       91.369
  165       91.502
  166       92.033
  167       92.434
  168       93.142
  169       93.712
  170       93.787
  171       94.686
  172       94.810
  173       95.105
  174       95.265
  175       95.703
  176       96.591
  177       98.230
  178       98.245
  179       98.610
  180       98.857
  181       98.984
  182       99.728
  183      101.065
  184      104.710
  185      104.821
  186      106.516
  187      109.053
  188      110.171
  189      113.064
  190      113.608
  191      113.899
  192      113.980
  193      117.443
  194      118.097
  195      118.176
  196      118.586
  197      118.985
  198      119.482
  199      120.727
  200      121.068
  201      124.274
  202      126.439
  203      126.918
  204      129.868
  205      133.214
  206      134.202
  207      134.336
  208      135.762
  209      148.608
  210      169.086
Conformational isomers are listed in the same line:
1 2 3 4 5 
6 7 8 
9 11 12 
22 24 25 26 29 
16 18 
19 27 
20 31 40 45 
23 28 74 
33 38 
35 37 42 
44 48 
63 66 
43 47 
51 57 
61 64 
104 128 155 160 
68 77 
86 98 
70 112 114 
71 75 80 88 89 90 
76 107 
96 115 116 
109 113 122 
110 123 127 130 
141 145 
134 139 
135 149 
166 168 
140 162 
142 147 
144 157 
158 161 
172 175 
173 174 
190 191 
