TS  #    DG(kcal/mol)
    1      -25.083
    2      -16.526
    3       -1.570
    4        0.354
    5        0.721
    6        2.284
    7        6.955
    8        7.157
    9        7.172
   10        7.487
   11        7.733
   12        7.966
   13        8.183
   14       13.045
   15       16.282
   16       19.756
   17       19.947
   18       20.186
   19       22.275
   20       22.281
   21       22.398
   22       22.672
   23       23.517
   24       24.195
   25       24.649
   26       24.923
   27       24.981
   28       25.523
   29       25.953
   30       27.526
   31       28.000
   32       28.503
   33       28.818
   34       29.403
   35       30.116
   36       31.148
   37       31.381
   38       31.553
   39       32.279
   40       32.390
   41       33.019
   42       34.003
   43       34.028
   44       34.048
   45       34.720
   46       34.914
   47       34.955
   48       36.240
   49       36.557
   50       36.700
   51       37.257
   52       37.261
   53       37.401
   54       37.534
   55       37.904
   56       38.551
   57       38.797
   58       38.973
   59       39.488
   60       39.829
   61       40.135
   62       40.159
   63       40.269
   64       40.283
   65       40.425
   66       40.433
   67       40.454
   68       40.597
   69       40.957
   70       41.054
   71       41.398
   72       41.602
   73       41.642
   74       41.658
   75       41.930
   76       43.142
   77       44.773
   78       45.644
   79       45.729
   80       46.213
   81       46.352
   82       46.523
   83       46.743
   84       46.934
   85       47.020
   86       47.100
   87       47.639
   88       48.722
   89       48.739
   90       48.843
   91       48.882
   92       50.487
   93       50.738
   94       51.037
   95       51.048
   96       51.954
   97       52.024
   98       52.767
   99       52.913
  100       52.920
  101       53.995
  102       54.154
  103       54.161
  104       54.554
  105       54.694
  106       54.858
  107       54.947
  108       55.198
  109       55.370
  110       55.584
  111       55.988
  112       56.239
  113       56.433
  114       56.797
  115       57.029
  116       57.044
  117       57.072
  118       57.243
  119       57.265
  120       57.365
  121       57.654
  122       57.691
  123       57.886
  124       57.893
  125       57.984
  126       58.023
  127       58.381
  128       58.771
  129       58.793
  130       59.076
  131       59.275
  132       59.289
  133       59.292
  134       59.367
  135       59.383
  136       59.478
  137       59.568
  138       59.574
  139       59.702
  140       59.870
  141       59.935
  142       59.975
  143       60.050
  144       60.054
  145       60.201
  146       60.348
  147       60.690
  148       60.765
  149       60.781
  150       60.819
  151       60.951
  152       61.040
  153       61.106
  154       61.184
  155       61.669
  156       61.762
  157       61.786
  158       62.071
  159       62.202
  160       62.226
  161       62.373
  162       62.414
  163       62.420
  164       62.897
  165       63.090
  166       63.096
  167       63.164
  168       63.285
  169       63.297
  170       63.429
  171       63.612
  172       63.858
  173       64.016
  174       64.026
  175       64.249
  176       64.465
  177       64.516
  178       64.542
  179       64.600
  180       64.953
  181       64.987
  182       65.112
  183       65.140
  184       65.721
  185       65.743
  186       65.757
  187       65.846
  188       65.855
  189       65.979
  190       66.129
  191       66.198
  192       66.203
  193       66.233
  194       66.287
  195       66.303
  196       66.960
  197       67.245
  198       67.264
  199       67.312
  200       67.327
  201       67.382
  202       67.425
  203       67.515
  204       67.598
  205       68.026
  206       68.436
  207       68.522
  208       68.533
  209       68.986
  210       69.021
  211       69.551
  212       69.632
  213       69.756
  214       70.044
  215       70.298
  216       70.546
  217       70.559
  218       70.902
  219       71.095
  220       71.186
  221       71.280
  222       71.525
  223       72.297
  224       72.347
  225       72.815
  226       72.875
  227       72.968
  228       73.116
  229       73.344
  230       73.386
  231       73.774
  232       74.272
  233       74.531
  234       74.571
  235       74.685
  236       74.962
  237       75.313
  238       76.237
  239       76.344
  240       76.744
  241       77.147
  242       77.366
  243       78.014
  244       78.095
  245       78.254
  246       79.054
  247       79.129
  248       79.421
  249       79.473
  250       80.427
  251       80.537
  252       80.711
  253       80.755
  254       81.463
  255       81.653
  256       81.830
  257       81.993
  258       82.204
  259       82.936
  260       83.015
  261       83.289
  262       83.323
  263       83.381
  264       83.544
  265       83.574
  266       84.777
  267       84.989
  268       85.216
  269       85.313
  270       85.494
  271       85.954
  272       86.306
  273       87.147
  274       87.383
  275       87.606
  276       88.232
  277       88.387
  278       88.799
  279       89.084
  280       89.390
  281       89.986
  282       90.214
  283       90.444
  284       91.669
  285       93.309
  286       93.448
  287       94.521
  288       94.625
  289       94.748
  290       94.766
  291       95.393
  292       95.471
  293       95.721
  294       99.920
  295      100.539
  296      102.135
  297      102.948
  298      103.148
  299      103.446
  300      103.549
  301      104.342
  302      105.256
  303      105.699
  304      105.766
  305      106.192
  306      106.909
  307      108.403
  308      108.513
  309      109.269
  310      109.325
  311      109.678
  312      110.395
  313      112.378
  314      112.394
  315      113.494
  316      114.929
  317      115.362
  318      116.839
  319      117.182
  320      118.557
  321      120.163
  322      122.257
  323      122.796
  324      123.688
  325      124.026
  326      125.685
  327      127.713
  328      128.048
  329      128.839
  330      129.743
  331      133.591
  332      134.334
  333      136.324
  334      140.502
  335      141.969
  336      143.793
  337      144.010
Conformational isomers are listed in the same line:
4 5 6 
164 165 
9 10 
11 13 
22 31 
21 25 27 30 
84 90 
36 37 
39 43 49 
41 48 
47 50 
57 61 
59 60 64 68 69 
81 83 
156 166 169 
100 102 
116 127 
120 122 134 
121 125 132 133 
126 178 
217 219 
131 135 142 146 
138 139 147 151 153 
149 159 161 172 
150 155 
157 209 
158 179 189 
160 171 
163 170 
174 207 
176 187 
184 188 191 193 197 199 201 202 203 204 
186 192 
206 211 
208 213 
226 235 237 
246 256 
261 265 
266 274 289 
267 279 
286 288 
304 306 
