TS  #    DG(kcal/mol)
    1        2.136
    2        2.420
    3       27.845
    4       31.153
    5       31.628
    6       33.767
    7       33.954
    8       34.793
    9       34.998
   10       35.195
   11       35.933
   12       37.215
   13       40.339
   14       40.944
   15       41.180
   16       41.740
   17       42.624
   18       44.291
   19       44.349
   20       44.514
   21       46.007
   22       46.239
   23       46.305
   24       46.919
   25       47.389
   26       47.971
   27       48.545
   28       48.693
   29       49.164
   30       50.150
   31       50.878
   32       51.630
   33       51.873
   34       52.339
   35       52.791
   36       52.904
   37       53.213
   38       53.507
   39       54.909
   40       54.957
   41       55.209
   42       55.795
   43       56.106
   44       56.897
   45       57.495
   46       57.788
   47       58.179
   48       58.228
   49       58.412
   50       58.491
   51       58.710
   52       58.977
   53       59.003
   54       59.223
   55       59.573
   56       59.796
   57       59.924
   58       60.427
   59       60.849
   60       60.931
   61       60.982
   62       61.107
   63       61.315
   64       61.447
   65       61.548
   66       61.704
   67       62.187
   68       62.533
   69       62.726
   70       63.657
   71       63.751
   72       63.774
   73       63.822
   74       64.032
   75       64.634
   76       64.703
   77       64.734
   78       65.458
   79       65.938
   80       66.385
   81       66.453
   82       66.671
   83       66.683
   84       67.202
   85       67.302
   86       67.327
   87       67.390
   88       67.853
   89       67.870
   90       67.896
   91       67.933
   92       68.043
   93       68.066
   94       68.109
   95       68.307
   96       68.367
   97       68.413
   98       68.747
   99       68.869
  100       68.948
  101       69.056
  102       69.366
  103       69.478
  104       69.529
  105       69.746
  106       69.867
  107       69.933
  108       69.963
  109       70.250
  110       70.559
  111       70.693
  112       71.519
  113       71.634
  114       71.872
  115       73.064
  116       73.252
  117       73.336
  118       73.669
  119       73.954
  120       74.261
  121       74.445
  122       74.907
  123       75.421
  124       77.137
  125       77.168
  126       77.578
  127       78.398
  128       78.460
  129       78.467
  130       78.653
  131       78.653
  132       78.780
  133       80.195
  134       80.638
  135       82.005
  136       82.025
  137       82.432
  138       82.950
  139       82.999
  140       83.045
  141       83.085
  142       83.268
  143       83.656
  144       83.751
  145       83.958
  146       84.492
  147       84.589
  148       84.602
  149       84.604
  150       84.760
  151       84.805
  152       84.836
  153       84.871
  154       84.931
  155       85.056
  156       85.090
  157       85.781
  158       85.812
  159       85.878
  160       85.989
  161       86.462
  162       86.481
  163       86.680
  164       86.859
  165       86.859
  166       87.063
  167       87.174
  168       87.350
  169       87.382
  170       87.411
  171       87.519
  172       87.570
  173       87.728
  174       87.810
  175       87.845
  176       88.481
  177       88.611
  178       88.735
  179       89.096
  180       89.170
  181       89.215
  182       89.626
  183       89.664
  184       90.114
  185       90.198
  186       90.359
  187       90.403
  188       90.493
  189       90.580
  190       91.138
  191       91.294
  192       91.301
  193       91.501
  194       92.305
  195       92.656
  196       92.941
  197       93.067
  198       93.075
  199       93.179
  200       93.721
  201       93.812
  202       93.930
  203       94.077
  204       94.176
  205       94.212
  206       94.265
  207       94.545
  208       94.815
  209       94.836
  210       95.242
  211       95.327
  212       95.611
  213       95.745
  214       95.800
  215       95.815
  216       96.175
  217       96.185
  218       96.537
  219       96.580
  220       96.849
  221       97.037
  222       97.143
  223       97.431
  224       97.625
  225       98.152
  226       98.454
  227       98.600
  228       98.855
  229       98.882
  230       99.047
  231       99.611
  232      100.082
  233      100.102
  234      100.107
  235      100.475
  236      101.005
  237      101.277
  238      101.522
  239      101.587
  240      101.624
  241      101.749
  242      101.900
  243      102.372
  244      102.531
  245      102.958
  246      102.979
  247      103.324
  248      103.448
  249      103.490
  250      103.769
  251      104.375
  252      104.531
  253      104.647
  254      104.977
  255      105.240
  256      105.268
  257      105.314
  258      105.345
  259      105.440
  260      105.635
  261      106.095
  262      106.376
  263      106.447
  264      106.554
  265      106.594
  266      106.984
  267      107.005
  268      107.155
  269      107.482
  270      107.619
  271      107.839
  272      107.942
  273      108.232
  274      108.476
  275      108.964
  276      109.144
  277      109.326
  278      109.738
  279      111.213
  280      111.723
  281      111.886
  282      111.916
  283      112.100
  284      112.544
  285      112.551
  286      112.908
  287      113.112
  288      113.385
  289      113.386
  290      114.256
  291      114.502
  292      114.539
  293      115.177
  294      115.239
  295      115.821
  296      116.068
  297      116.364
  298      116.451
  299      116.710
  300      117.282
  301      117.891
  302      119.016
  303      119.797
  304      120.140
  305      120.808
  306      122.317
  307      123.213
  308      123.513
  309      123.973
  310      124.298
  311      124.492
  312      125.239
  313      125.861
  314      127.293
  315      127.491
  316      127.535
  317      128.220
  318      128.378
  319      129.340
  320      129.476
  321      129.543
  322      129.675
  323      129.934
  324      130.212
  325      130.387
  326      131.864
  327      132.724
  328      133.034
  329      133.768
  330      136.031
  331      136.290
  332      136.306
  333      138.570
  334      138.577
  335      139.334
  336      140.850
  337      141.141
  338      141.155
  339      145.423
  340      145.466
Conformational isomers are listed in the same line:
1 2 
13 14 
7 8 
15 16 
18 19 
22 23 
70 74 
24 25 
29 30 47 
88 91 171 
41 42 
46 50 51 
54 56 63 
67 75 
65 66 
69 71 
73 78 
86 87 90 92 93 96 
89 94 97 
104 107 108 
117 120 
122 124 
127 131 
137 140 149 
138 165 167 172 189 199 
142 145 205 
152 154 
157 160 
161 169 
162 193 
164 168 
173 174 
181 182 
191 210 232 
195 200 
196 197 
219 221 
230 231 233 
254 255 
258 261 
268 271 
282 283 285 
