TS  #    DG(kcal/mol)
    1        2.486
    2        2.687
    3       17.302
    4       22.824
    5       23.638
    6       25.111
    7       26.469
    8       28.541
    9       28.828
   10       31.039
   11       31.040
   12       31.132
   13       31.664
   14       31.705
   15       32.601
   16       33.488
   17       33.877
   18       33.946
   19       34.172
   20       34.396
   21       34.403
   22       34.425
   23       34.572
   24       34.911
   25       35.057
   26       35.122
   27       35.419
   28       37.248
   29       37.370
   30       37.410
   31       37.487
   32       37.653
   33       37.885
   34       38.723
   35       39.753
   36       40.529
   37       40.569
   38       40.666
   39       40.948
   40       41.280
   41       41.634
   42       41.979
   43       42.513
   44       42.917
   45       43.245
   46       43.462
   47       43.758
   48       43.829
   49       43.855
   50       44.113
   51       44.413
   52       44.649
   53       44.781
   54       44.900
   55       45.446
   56       45.719
   57       46.243
   58       46.511
   59       46.613
   60       46.625
   61       46.810
   62       47.671
   63       48.072
   64       48.115
   65       48.485
   66       48.714
   67       49.034
   68       49.507
   69       49.628
   70       49.666
   71       49.863
   72       50.005
   73       50.524
   74       51.255
   75       51.292
   76       51.386
   77       51.597
   78       51.626
   79       52.054
   80       52.074
   81       52.668
   82       53.547
   83       53.942
   84       54.361
   85       55.392
   86       56.358
   87       56.369
   88       57.124
   89       57.481
   90       57.514
   91       58.623
   92       59.033
   93       59.256
   94       59.352
   95       59.453
   96       59.738
   97       59.833
   98       60.275
   99       60.423
  100       60.542
  101       60.579
  102       60.823
  103       60.994
  104       61.104
  105       61.261
  106       61.399
  107       61.407
  108       61.543
  109       61.560
  110       61.572
  111       61.706
  112       61.756
  113       62.159
  114       62.261
  115       62.391
  116       62.487
  117       62.526
  118       62.719
  119       62.813
  120       62.997
  121       63.066
  122       63.323
  123       63.525
  124       63.542
  125       63.682
  126       63.785
  127       63.873
  128       63.953
  129       63.997
  130       64.245
  131       64.313
  132       64.389
  133       64.589
  134       64.809
  135       65.171
  136       65.277
  137       65.391
  138       66.407
  139       66.430
  140       66.484
  141       66.555
  142       67.151
  143       67.489
  144       67.567
  145       67.824
  146       67.842
  147       67.885
  148       67.943
  149       68.132
  150       68.147
  151       68.297
  152       68.401
  153       68.408
  154       68.467
  155       68.474
  156       68.552
  157       68.562
  158       68.589
  159       68.607
  160       68.673
  161       68.714
  162       68.754
  163       68.920
  164       69.103
  165       69.194
  166       69.366
  167       69.499
  168       69.645
  169       69.680
  170       69.920
  171       69.935
  172       69.992
  173       70.063
  174       70.109
  175       70.607
  176       70.707
  177       70.911
  178       71.168
  179       71.308
  180       71.539
  181       72.143
  182       72.279
  183       72.349
  184       72.380
  185       72.524
  186       72.548
  187       72.702
  188       72.741
  189       72.966
  190       73.153
  191       73.620
  192       73.773
  193       73.932
  194       74.164
  195       74.480
  196       74.615
  197       75.070
  198       75.346
  199       75.358
  200       75.493
  201       75.517
  202       75.684
  203       75.805
  204       76.616
  205       76.653
  206       77.277
  207       77.665
  208       77.693
  209       77.732
  210       77.907
  211       78.220
  212       78.319
  213       78.487
  214       78.697
  215       78.739
  216       78.801
  217       78.978
  218       79.000
  219       79.338
  220       79.598
  221       79.821
  222       80.032
  223       80.068
  224       81.056
  225       81.282
  226       81.880
  227       82.093
  228       82.368
  229       82.604
  230       82.613
  231       83.010
  232       83.150
  233       83.510
  234       83.647
  235       84.217
  236       84.235
  237       84.305
  238       84.339
  239       85.442
  240       85.726
  241       85.831
  242       85.840
  243       86.108
  244       86.116
  245       86.210
  246       86.533
  247       86.858
  248       86.989
  249       87.191
  250       87.833
  251       87.986
  252       87.991
  253       88.183
  254       88.573
  255       88.591
  256       88.814
  257       88.953
  258       89.065
  259       89.084
  260       89.215
  261       89.484
  262       89.500
  263       89.588
  264       89.627
  265       89.670
  266       89.703
  267       89.707
  268       89.732
  269       89.940
  270       89.951
  271       90.104
  272       90.220
  273       90.384
  274       90.736
  275       91.329
  276       91.426
  277       91.538
  278       91.660
  279       91.869
  280       91.921
  281       92.031
  282       93.105
  283       93.266
  284       93.266
  285       93.797
  286       94.471
  287       95.010
  288       95.140
  289       95.155
  290       95.410
  291       95.452
  292       95.547
  293       95.773
  294       95.782
  295       95.912
  296       95.979
  297       96.121
  298       96.174
  299       96.196
  300       96.277
  301       96.383
  302       96.785
  303       97.281
  304       97.881
  305       97.926
  306       98.045
  307       98.391
  308       98.501
  309       98.555
  310       98.645
  311       99.266
  312      100.255
  313      102.136
  314      102.140
  315      102.486
  316      102.563
  317      103.275
  318      103.824
  319      104.420
  320      105.179
  321      106.337
  322      106.371
  323      106.621
  324      106.701
  325      106.987
  326      107.389
  327      108.152
  328      108.218
  329      109.201
  330      109.220
  331      109.460
  332      109.524
  333      109.726
  334      110.871
  335      111.402
  336      112.012
  337      112.126
  338      112.689
  339      112.773
  340      114.142
  341      115.089
  342      116.257
  343      120.454
  344      121.735
  345      123.442
  346      124.219
  347      124.671
  348      125.273
  349      126.168
  350      126.336
  351      126.755
  352      126.834
  353      127.825
  354      127.848
  355      127.924
  356      128.020
  357      128.396
  358      128.468
  359      128.985
  360      129.543
  361      130.547
  362      131.507
  363      135.389
  364      135.645
  365      137.354
  366      137.428
  367      139.390
  368      139.485
  369      139.698
  370      140.002
Conformational isomers are listed in the same line:
1 2 
19 20 
8 15 
9 13 14 
11 12 
16 22 65 
17 37 
18 24 
28 29 69 
32 33 
42 52 70 73 
57 58 59 67 71 80 
91 106 
75 76 
85 90 134 
93 107 
97 119 
108 115 
109 123 
110 113 
111 121 126 136 
125 130 
127 129 132 
128 139 
141 142 149 153 
143 145 150 152 161 
148 154 156 159 162 165 175 176 
155 177 
169 173 
174 185 
179 182 183 190 
188 189 199 
203 205 
224 236 
226 231 
232 234 
239 242 
247 262 
259 263 
288 291 296 298 
289 290 295 300 
324 329 
