TS  #    DG(kcal/mol)
    1       -0.429
    2        2.335
    3        2.361
    4        2.484
    5        2.901
    6        2.969
    7        3.002
    8        3.608
    9        4.761
   10        4.883
   11       18.192
   12       19.529
   13       24.161
   14       24.326
   15       24.683
   16       25.664
   17       25.712
   18       26.196
   19       28.216
   20       28.713
   21       28.752
   22       29.901
   23       30.808
   24       30.844
   25       31.321
   26       31.490
   27       31.562
   28       31.747
   29       31.952
   30       32.815
   31       32.824
   32       33.034
   33       33.044
   34       33.242
   35       33.256
   36       33.510
   37       33.569
   38       33.648
   39       33.842
   40       34.084
   41       34.116
   42       34.225
   43       34.302
   44       34.996
   45       35.025
   46       35.248
   47       35.883
   48       36.287
   49       36.450
   50       36.669
   51       37.017
   52       37.091
   53       37.106
   54       37.117
   55       37.305
   56       37.341
   57       37.421
   58       37.487
   59       37.521
   60       37.963
   61       38.232
   62       38.471
   63       38.860
   64       38.933
   65       38.948
   66       39.088
   67       39.302
   68       39.455
   69       39.633
   70       39.890
   71       40.815
   72       41.012
   73       41.317
   74       42.069
   75       42.146
   76       42.495
   77       42.591
   78       43.240
   79       43.279
   80       43.475
   81       43.488
   82       43.495
   83       43.792
   84       43.841
   85       44.390
   86       44.568
   87       44.623
   88       44.835
   89       44.898
   90       44.927
   91       45.004
   92       45.026
   93       45.048
   94       45.259
   95       45.434
   96       45.977
   97       46.062
   98       46.117
   99       46.145
  100       46.160
  101       46.242
  102       46.351
  103       46.380
  104       46.958
  105       46.985
  106       47.127
  107       47.271
  108       47.569
  109       47.583
  110       47.630
  111       47.802
  112       47.836
  113       48.320
  114       48.348
  115       48.454
  116       48.843
  117       49.595
  118       49.947
  119       50.118
  120       50.161
  121       50.194
  122       50.352
  123       50.463
  124       50.531
  125       50.666
  126       50.697
  127       50.843
  128       51.010
  129       51.044
  130       51.103
  131       51.347
  132       51.366
  133       51.436
  134       51.716
  135       51.738
  136       51.865
  137       51.883
  138       52.016
  139       52.172
  140       52.286
  141       52.343
  142       52.423
  143       52.547
  144       52.902
  145       53.013
  146       53.539
  147       53.667
  148       53.693
  149       53.851
  150       53.923
  151       53.929
  152       53.958
  153       54.137
  154       54.198
  155       54.253
  156       54.484
  157       54.627
  158       54.929
  159       54.965
  160       55.078
  161       55.111
  162       55.210
  163       55.281
  164       55.501
  165       55.551
  166       55.587
  167       55.616
  168       55.644
  169       55.996
  170       56.019
  171       56.287
  172       56.382
  173       56.481
  174       56.636
  175       56.674
  176       56.684
  177       56.776
  178       56.814
  179       56.970
  180       57.067
  181       57.208
  182       57.230
  183       57.523
  184       58.183
  185       58.230
  186       58.389
  187       58.654
  188       58.705
  189       58.740
  190       58.808
  191       58.974
  192       59.017
  193       59.037
  194       59.101
  195       59.314
  196       59.470
  197       59.527
  198       59.851
  199       59.912
  200       60.093
  201       60.414
  202       60.437
  203       60.527
  204       60.912
  205       61.189
  206       61.307
  207       61.388
  208       61.402
  209       61.472
  210       61.477
  211       61.505
  212       61.510
  213       61.514
  214       61.555
  215       61.583
  216       61.596
  217       61.627
  218       61.721
  219       61.862
  220       61.922
  221       62.154
  222       62.238
  223       62.443
  224       62.475
  225       62.504
  226       62.511
  227       62.530
  228       62.596
  229       62.698
  230       62.785
  231       62.918
  232       62.931
  233       62.944
  234       63.000
  235       63.046
  236       63.291
  237       63.309
  238       63.348
  239       63.547
  240       63.610
  241       63.637
  242       63.820
  243       63.880
  244       63.909
  245       64.041
  246       64.168
  247       64.205
  248       64.254
  249       64.272
  250       64.296
  251       64.326
  252       64.342
  253       64.409
  254       64.621
  255       64.964
  256       65.107
  257       65.190
  258       65.476
  259       65.620
  260       65.712
  261       65.908
  262       65.934
  263       66.049
  264       66.054
  265       66.062
  266       66.247
  267       66.339
  268       66.403
  269       66.695
  270       66.804
  271       66.989
  272       67.097
  273       67.261
  274       67.423
  275       67.425
  276       67.572
  277       67.676
  278       67.824
  279       67.852
  280       67.859
  281       67.899
  282       67.912
  283       67.959
  284       68.113
  285       68.127
  286       68.165
  287       68.217
  288       68.228
  289       68.234
  290       68.258
  291       68.416
  292       68.420
  293       68.433
  294       68.444
  295       68.603
  296       68.708
  297       68.743
  298       68.825
  299       68.835
  300       68.959
  301       68.992
  302       69.017
  303       69.142
  304       69.149
  305       69.244
  306       69.372
  307       69.444
  308       69.490
  309       69.606
  310       69.619
  311       69.827
  312       69.973
  313       70.108
  314       70.121
  315       70.144
  316       70.248
  317       70.375
  318       70.382
  319       70.463
  320       70.668
  321       70.678
  322       70.734
  323       70.757
  324       70.758
  325       70.815
  326       70.842
  327       70.857
  328       70.905
  329       70.912
  330       70.918
  331       70.966
  332       71.022
  333       71.028
  334       71.049
  335       71.063
  336       71.356
  337       71.576
  338       71.580
  339       71.637
  340       71.661
  341       71.791
  342       71.985
  343       72.049
  344       72.455
  345       72.468
  346       72.597
  347       72.620
  348       72.772
  349       72.831
  350       73.054
  351       73.198
  352       73.283
  353       73.333
  354       73.438
  355       73.561
  356       73.680
  357       73.892
  358       73.917
  359       74.113
  360       74.625
  361       74.689
  362       74.905
  363       75.127
  364       75.147
  365       75.274
  366       75.378
  367       75.521
  368       75.532
  369       75.554
  370       75.972
  371       75.978
  372       76.375
  373       76.574
  374       76.701
  375       76.904
  376       77.347
  377       77.721
  378       77.917
  379       77.953
  380       78.141
  381       78.175
  382       78.450
  383       78.528
  384       78.944
  385       79.014
  386       79.167
  387       79.180
  388       79.305
  389       79.550
  390       79.551
  391       79.631
  392       80.095
  393       80.173
  394       80.233
  395       80.254
  396       80.765
  397       80.769
  398       80.865
  399       80.894
  400       80.953
  401       81.085
  402       81.087
  403       81.180
  404       81.348
  405       81.502
  406       81.884
  407       81.899
  408       81.965
  409       81.981
  410       82.093
  411       82.122
  412       82.188
  413       82.220
  414       82.322
  415       82.427
  416       82.437
  417       82.483
  418       82.582
  419       82.848
  420       82.878
  421       83.127
  422       83.144
  423       83.215
  424       83.302
  425       83.368
  426       83.834
  427       83.887
  428       84.139
  429       84.178
  430       84.254
  431       84.461
  432       84.643
  433       84.693
  434       84.958
  435       85.069
  436       85.144
  437       85.207
  438       85.235
  439       85.254
  440       85.311
  441       85.318
  442       85.480
  443       85.558
  444       85.648
  445       85.718
  446       85.802
  447       85.824
  448       85.927
  449       86.050
  450       86.073
  451       86.358
  452       86.396
  453       86.734
  454       86.825
  455       86.842
  456       86.966
  457       87.171
  458       87.299
  459       87.460
  460       87.508
  461       87.646
  462       87.663
  463       87.675
  464       87.795
  465       87.824
  466       88.379
  467       88.403
  468       88.456
  469       88.559
  470       88.566
  471       88.649
  472       88.661
  473       88.696
  474       88.886
  475       89.077
  476       89.167
  477       89.341
  478       89.407
  479       89.500
  480       89.699
  481       89.770
  482       89.825
  483       89.871
  484       90.018
  485       90.291
  486       90.362
  487       90.412
  488       90.517
  489       90.550
  490       90.577
  491       90.648
  492       90.649
  493       90.749
  494       90.826
  495       90.831
  496       90.875
  497       90.953
  498       91.031
  499       91.104
  500       91.120
  501       91.169
  502       91.211
  503       91.219
  504       91.412
  505       91.697
  506       91.846
  507       91.871
  508       91.873
  509       91.877
  510       92.138
  511       92.284
  512       92.311
  513       92.332
  514       92.385
  515       92.413
  516       92.423
  517       92.505
  518       92.507
  519       92.669
  520       92.982
  521       93.009
  522       93.091
  523       93.143
  524       93.537
  525       93.553
  526       93.600
  527       93.690
  528       93.781
  529       93.865
  530       94.015
  531       94.143
  532       94.183
  533       94.240
  534       94.278
  535       94.293
  536       94.340
  537       94.347
  538       94.370
  539       94.404
  540       94.414
  541       94.447
  542       94.612
  543       95.214
  544       95.346
  545       95.372
  546       95.600
  547       95.628
  548       95.682
  549       95.770
  550       95.808
  551       96.185
  552       96.452
  553       96.739
  554       96.772
  555       96.827
  556       96.930
  557       96.969
  558       97.297
  559       97.341
  560       97.402
  561       97.443
  562       97.652
  563       97.752
  564       97.870
  565       97.887
  566       98.555
  567       98.771
  568       98.825
  569       98.858
  570       98.864
  571       99.132
  572       99.138
  573       99.170
  574       99.290
  575       99.518
  576      100.005
  577      100.054
  578      100.135
  579      100.998
  580      101.125
  581      101.132
  582      101.242
  583      101.312
  584      101.427
  585      101.653
  586      102.161
  587      102.550
  588      102.923
  589      102.938
  590      103.007
  591      103.079
  592      103.260
  593      103.265
  594      103.435
  595      103.488
  596      103.520
  597      103.653
  598      103.877
  599      104.029
  600      104.372
  601      104.388
  602      104.506
  603      104.588
  604      104.894
  605      105.201
  606      105.327
  607      106.120
  608      106.457
  609      106.581
  610      106.919
  611      107.109
  612      107.585
  613      108.054
  614      108.111
  615      108.135
  616      108.436
  617      108.522
  618      108.641
  619      108.807
  620      108.856
  621      108.916
  622      108.923
  623      109.477
  624      109.560
  625      110.141
  626      110.315
  627      110.561
  628      111.074
  629      111.273
  630      111.331
  631      111.381
  632      112.771
  633      113.328
  634      113.683
  635      113.959
  636      114.146
  637      114.507
  638      115.025
  639      115.063
  640      115.186
  641      115.367
  642      115.540
  643      115.902
  644      115.921
  645      116.027
  646      116.267
  647      116.712
  648      118.455
  649      119.927
  650      120.642
  651      122.379
  652      122.986
  653      122.999
  654      123.347
  655      123.387
  656      123.464
  657      123.807
  658      124.109
  659      124.530
  660      124.845
  661      125.078
  662      125.635
  663      125.673
  664      125.910
  665      126.717
  666      126.825
  667      127.159
  668      127.259
  669      127.910
  670      127.978
  671      128.257
  672      128.360
  673      129.176
  674      129.310
  675      129.923
  676      130.435
  677      130.668
  678      131.189
  679      131.399
  680      131.485
  681      131.544
  682      132.619
  683      132.643
  684      134.048
  685      134.153
  686      134.853
  687      136.612
  688      136.677
  689      139.891
  690      139.993
  691      140.592
  692      140.657
  693      141.545
  694      141.936
  695      144.836
Conformational isomers are listed in the same line:
1 7 
2 9 
60 63 65 
5 8 
11 12 
14 15 16 17 
23 31 37 41 88 
52 53 56 69 
84 90 
20 29 
22 28 
27 32 
33 40 
35 42 43 
38 45 
46 49 
68 83 
70 137 
72 78 
80 104 
97 98 102 109 111 
264 273 300 
95 106 114 124 138 140 143 148 153 166 
100 103 115 
123 126 
129 139 
134 145 155 168 
142 158 174 
135 136 152 
171 184 
173 182 
179 189 
198 202 226 
185 195 
187 191 
192 194 
197 223 
230 259 270 
207 213 231 266 
208 242 
209 216 237 
212 235 239 
240 245 253 
244 247 263 267 
255 258 260 265 
269 272 280 296 
276 279 283 284 288 289 290 292 298 311 314 315 319 320 322 332 335 
277 282 285 293 
286 294 
291 330 
295 323 
312 321 
334 341 345 350 
349 483 490 491 
343 358 361 364 368 
344 352 365 
351 356 
392 403 414 
398 400 402 
411 416 
424 425 
433 443 
434 437 
435 438 
439 449 451 
440 463 
453 455 503 
457 458 467 
459 460 
469 481 
465 476 
473 474 
482 484 
488 505 
489 523 
499 514 
508 510 516 518 519 520 
525 557 
563 567 568 570 575 577 
585 586 
598 600 
618 624 
621 642 
