TS  #    DG(kcal/mol)
    1      -12.071
    2       -5.581
    3        1.206
    4        2.215
    5        2.434
    6        3.265
    7        5.343
    8        7.739
    9        8.338
   10        9.707
   11       14.619
   12       20.777
   13       21.525
   14       27.171
   15       28.899
   16       29.329
   17       29.910
   18       30.578
   19       30.717
   20       30.719
   21       31.765
   22       34.528
   23       34.673
   24       34.828
   25       34.893
   26       38.253
   27       38.416
   28       38.958
   29       40.654
   30       40.700
   31       41.855
   32       42.234
   33       42.240
   34       42.997
   35       43.397
   36       43.422
   37       43.703
   38       44.325
   39       44.636
   40       44.985
   41       45.114
   42       45.928
   43       45.948
   44       46.099
   45       46.139
   46       46.335
   47       46.344
   48       47.447
   49       47.677
   50       48.846
   51       49.119
   52       49.512
   53       49.634
   54       49.758
   55       49.808
   56       49.813
   57       50.132
   58       50.489
   59       50.576
   60       50.681
   61       50.778
   62       50.967
   63       50.990
   64       51.153
   65       51.301
   66       51.355
   67       51.507
   68       51.892
   69       52.076
   70       52.120
   71       53.180
   72       53.233
   73       53.378
   74       53.736
   75       54.413
   76       54.470
   77       54.641
   78       54.688
   79       54.774
   80       54.889
   81       55.530
   82       55.550
   83       55.854
   84       56.313
   85       56.524
   86       56.530
   87       56.556
   88       56.654
   89       56.688
   90       56.901
   91       56.944
   92       57.065
   93       57.458
   94       57.573
   95       57.922
   96       58.049
   97       58.085
   98       58.157
   99       58.170
  100       58.214
  101       58.255
  102       58.384
  103       58.624
  104       58.713
  105       58.759
  106       59.089
  107       59.717
  108       59.722
  109       59.981
  110       60.068
  111       60.262
  112       60.305
  113       60.377
  114       60.581
  115       60.673
  116       60.812
  117       61.083
  118       61.145
  119       61.410
  120       61.519
  121       61.545
  122       61.815
  123       62.051
  124       62.150
  125       62.164
  126       62.535
  127       62.660
  128       62.968
  129       62.974
  130       62.981
  131       63.009
  132       63.085
  133       63.137
  134       63.254
  135       63.571
  136       63.828
  137       64.166
  138       64.207
  139       64.597
  140       64.853
  141       64.875
  142       65.235
  143       65.309
  144       65.396
  145       65.528
  146       65.561
  147       65.562
  148       65.762
  149       66.053
  150       66.076
  151       66.354
  152       66.393
  153       66.491
  154       66.563
  155       66.597
  156       66.733
  157       66.736
  158       66.743
  159       66.776
  160       66.881
  161       66.956
  162       67.024
  163       67.036
  164       67.050
  165       67.142
  166       67.210
  167       67.339
  168       67.355
  169       67.518
  170       67.560
  171       67.596
  172       67.612
  173       67.676
  174       67.701
  175       67.736
  176       68.078
  177       68.124
  178       68.175
  179       68.185
  180       68.221
  181       68.351
  182       68.404
  183       68.423
  184       68.570
  185       68.654
  186       68.689
  187       68.706
  188       68.812
  189       68.904
  190       68.991
  191       69.151
  192       69.174
  193       69.480
  194       69.641
  195       69.808
  196       69.925
  197       69.951
  198       70.110
  199       70.213
  200       70.255
  201       70.417
  202       70.467
  203       70.517
  204       70.574
  205       70.642
  206       70.685
  207       70.722
  208       70.945
  209       71.109
  210       71.130
  211       71.265
  212       71.273
  213       71.468
  214       71.594
  215       71.613
  216       71.688
  217       71.748
  218       71.798
  219       71.826
  220       71.828
  221       71.832
  222       71.852
  223       72.019
  224       72.057
  225       72.118
  226       72.174
  227       72.257
  228       72.325
  229       72.439
  230       72.529
  231       72.781
  232       72.931
  233       73.022
  234       73.069
  235       73.138
  236       73.259
  237       73.305
  238       73.394
  239       73.535
  240       73.623
  241       73.641
  242       73.813
  243       74.051
  244       74.187
  245       74.234
  246       74.309
  247       74.346
  248       74.500
  249       74.544
  250       74.549
  251       74.600
  252       74.652
  253       74.735
  254       74.908
  255       74.997
  256       75.083
  257       75.209
  258       75.218
  259       75.275
  260       75.307
  261       75.448
  262       75.450
  263       75.614
  264       75.628
  265       75.823
  266       75.830
  267       75.885
  268       75.989
  269       76.006
  270       76.009
  271       76.051
  272       76.072
  273       76.087
  274       76.089
  275       76.180
  276       76.206
  277       76.223
  278       76.294
  279       76.332
  280       76.348
  281       76.361
  282       76.468
  283       76.507
  284       76.525
  285       76.528
  286       76.534
  287       76.756
  288       76.804
  289       76.839
  290       76.871
  291       76.877
  292       76.903
  293       76.906
  294       77.036
  295       77.080
  296       77.176
  297       77.231
  298       77.275
  299       77.461
  300       77.481
  301       77.504
  302       77.509
  303       77.606
  304       77.661
  305       77.674
  306       77.714
  307       77.803
  308       77.814
  309       77.919
  310       78.052
  311       78.089
  312       78.223
  313       78.293
  314       78.332
  315       78.342
  316       78.427
  317       78.549
  318       78.611
  319       78.767
  320       78.797
  321       78.800
  322       78.863
  323       78.958
  324       79.042
  325       79.060
  326       79.087
  327       79.093
  328       79.104
  329       79.150
  330       79.156
  331       79.278
  332       79.334
  333       79.488
  334       79.559
  335       79.603
  336       79.614
  337       79.638
  338       79.649
  339       79.711
  340       79.737
  341       79.779
  342       79.831
  343       79.906
  344       79.947
  345       80.091
  346       80.209
  347       80.229
  348       80.255
  349       80.350
  350       80.379
  351       80.450
  352       80.682
  353       80.864
  354       80.914
  355       80.915
  356       80.972
  357       81.001
  358       81.145
  359       81.399
  360       81.595
  361       81.605
  362       81.700
  363       81.822
  364       81.932
  365       82.100
  366       82.248
  367       82.498
  368       82.868
  369       82.870
  370       83.142
  371       83.160
  372       83.244
  373       83.445
  374       83.583
  375       83.641
  376       83.711
  377       83.753
  378       83.758
  379       83.847
  380       83.886
  381       83.926
  382       83.967
  383       84.005
  384       84.008
  385       84.361
  386       84.624
  387       84.667
  388       84.694
  389       85.023
  390       85.056
  391       85.126
  392       85.209
  393       85.372
  394       85.381
  395       85.442
  396       85.501
  397       85.549
  398       85.576
  399       85.636
  400       85.673
  401       85.712
  402       85.731
  403       85.745
  404       85.787
  405       85.810
  406       85.824
  407       85.869
  408       85.913
  409       85.928
  410       86.049
  411       86.055
  412       86.078
  413       86.108
  414       86.201
  415       86.253
  416       86.412
  417       86.479
  418       86.522
  419       86.540
  420       86.553
  421       86.675
  422       86.681
  423       86.695
  424       86.841
  425       86.901
  426       86.925
  427       86.938
  428       86.981
  429       87.117
  430       87.154
  431       87.157
  432       87.171
  433       87.242
  434       87.267
  435       87.317
  436       87.382
  437       87.430
  438       87.440
  439       87.485
  440       87.533
  441       87.606
  442       87.666
  443       87.687
  444       87.691
  445       87.826
  446       87.838
  447       87.912
  448       87.938
  449       87.965
  450       88.149
  451       88.182
  452       88.285
  453       88.292
  454       88.334
  455       88.358
  456       88.361
  457       88.407
  458       89.053
  459       89.093
  460       89.173
  461       89.242
  462       89.285
  463       89.390
  464       89.615
  465       89.631
  466       89.700
  467       89.760
  468       89.864
  469       89.866
  470       90.003
  471       90.003
  472       90.084
  473       90.217
  474       90.236
  475       90.243
  476       90.305
  477       90.361
  478       90.415
  479       90.560
  480       90.655
  481       90.777
  482       90.831
  483       91.005
  484       91.219
  485       91.228
  486       91.407
  487       91.481
  488       91.551
  489       91.608
  490       91.821
  491       91.868
  492       91.888
  493       91.937
  494       91.954
  495       91.972
  496       91.993
  497       92.116
  498       92.199
  499       92.218
  500       92.237
  501       92.328
  502       92.401
  503       92.402
  504       92.462
  505       92.558
  506       92.590
  507       92.598
  508       92.615
  509       92.615
  510       92.680
  511       92.688
  512       92.731
  513       92.858
  514       92.862
  515       92.993
  516       93.018
  517       93.045
  518       93.066
  519       93.081
  520       93.112
  521       93.193
  522       93.229
  523       93.525
  524       93.581
  525       93.584
  526       93.599
  527       93.652
  528       93.674
  529       93.697
  530       93.736
  531       93.816
  532       93.830
  533       93.850
  534       94.148
  535       94.268
  536       94.445
  537       94.503
  538       94.645
  539       94.945
  540       95.075
  541       95.169
  542       95.196
  543       95.281
  544       95.315
  545       95.389
  546       95.604
  547       95.742
  548       95.812
  549       95.824
  550       95.830
  551       95.847
  552       95.860
  553       95.909
  554       95.922
  555       95.960
  556       96.053
  557       96.141
  558       96.271
  559       96.312
  560       96.503
  561       96.817
  562       96.892
  563       96.933
  564       96.994
  565       97.027
  566       97.085
  567       97.154
  568       97.182
  569       97.341
  570       97.383
  571       97.527
  572       97.718
  573       97.768
  574       97.788
  575       97.790
  576       97.848
  577       97.977
  578       98.244
  579       98.284
  580       98.386
  581       98.580
  582       98.777
  583       98.849
  584       98.930
  585       99.081
  586       99.315
  587       99.415
  588       99.428
  589       99.825
  590      100.263
  591      100.285
  592      100.327
  593      100.361
  594      100.530
  595      100.877
  596      101.094
  597      101.163
  598      101.206
  599      101.281
  600      101.602
  601      101.822
  602      101.923
  603      102.006
  604      102.091
  605      102.103
  606      102.167
  607      102.168
  608      102.197
  609      102.327
  610      102.599
  611      102.653
  612      102.663
  613      102.708
  614      102.715
  615      102.846
  616      102.847
  617      102.885
  618      103.021
  619      103.129
  620      103.490
  621      103.645
  622      103.808
  623      103.900
  624      104.050
  625      104.081
  626      104.177
  627      104.372
  628      105.107
  629      105.130
  630      105.266
  631      105.375
  632      105.603
  633      106.726
  634      107.229
  635      107.849
  636      108.224
  637      108.840
  638      108.926
  639      109.001
  640      109.138
  641      109.443
  642      109.546
  643      109.605
  644      109.641
  645      110.087
  646      110.341
  647      110.452
  648      110.664
  649      110.779
  650      110.868
  651      110.888
  652      110.892
  653      111.015
  654      111.272
  655      111.715
  656      111.923
  657      111.991
  658      112.014
  659      112.125
  660      112.310
  661      113.468
  662      113.666
  663      113.823
  664      114.002
  665      114.212
  666      114.456
  667      114.559
  668      114.909
  669      114.932
  670      115.492
  671      115.760
  672      116.366
  673      116.533
  674      116.632
  675      117.144
  676      117.540
  677      117.993
  678      118.162
  679      118.389
  680      118.527
  681      118.651
  682      119.200
  683      119.227
  684      119.311
  685      120.091
  686      120.909
  687      121.571
  688      122.105
  689      122.752
  690      123.240
  691      123.518
  692      123.530
  693      123.722
  694      124.150
  695      124.395
  696      125.030
  697      125.061
  698      125.218
  699      126.842
  700      127.070
  701      127.504
  702      127.558
  703      128.717
  704      128.720
  705      129.064
  706      130.063
  707      130.237
  708      130.843
  709      131.030
  710      131.494
  711      131.703
  712      132.445
  713      132.746
  714      133.055
  715      133.245
  716      133.536
  717      133.656
  718      134.280
  719      135.098
  720      135.490
  721      135.885
  722      137.441
  723      137.684
  724      137.929
  725      138.689
  726      139.399
  727      139.618
  728      139.901
  729      139.962
  730      140.203
  731      140.282
  732      141.241
  733      141.748
  734      142.291
  735      142.629
Conformational isomers are listed in the same line:
3 4 
539 549 615 
5 6 
8 9 
10 11 
15 18 
16 25 130 
22 23 24 
271 301 
12 13 
37 61 
19 20 
44 46 
48 49 75 
26 27 
34 35 53 
59 60 69 
91 113 
39 41 
54 72 78 80 81 82 86 
83 88 
62 67 
63 64 
319 325 337 
97 106 
99 103 
123 145 
109 110 115 121 133 
112 134 
131 231 
142 144 
198 235 
150 153 156 165 166 167 169 170 171 172 177 181 182 183 184 190 
152 160 168 188 
159 163 173 205 
162 174 179 180 
186 191 194 211 
187 189 192 193 
197 200 
203 206 220 
212 238 
214 227 237 241 242 245 250 253 254 260 262 263 265 276 279 280 281 284 287 291 298 306 318 322 326 332 333 336 339 342 347 348 350 352 367 368 
218 222 224 230 243 247 249 257 258 273 
221 223 
264 278 282 283 285 294 295 297 304 323 
267 269 
289 308 320 383 
296 299 313 331 
300 303 309 310 314 316 
305 558 
317 355 361 
327 329 346 353 354 
345 374 382 
349 377 
358 362 376 
364 369 
375 386 
380 387 
381 396 417 437 470 
389 409 419 
393 399 411 415 422 476 
397 460 
406 414 420 424 426 445 
453 459 463 483 
404 467 475 
421 423 495 519 
427 433 
591 595 
431 447 448 
434 439 442 
444 452 
481 492 
474 489 
478 479 487 494 
496 531 572 
501 563 
502 508 513 525 530 
510 518 527 
515 529 569 599 
522 526 537 
533 534 
542 544 
550 556 557 
553 554 570 
574 576 
594 598 
601 607 612 614 616 
610 620 
622 623 
648 649 650 651 
647 664 
