TS  #    DG(kcal/mol)
    1        2.237
    2        2.407
    3        2.694
    4        3.120
    5        4.591
    6        6.246
    7       11.196
    8       11.383
    9       26.850
   10       34.440
   11       34.843
   12       37.489
   13       37.847
   14       38.433
   15       41.330
   16       44.272
   17       44.460
   18       45.827
   19       46.154
   20       46.392
   21       46.831
   22       46.907
   23       47.109
   24       47.253
   25       47.321
   26       47.604
   27       47.980
   28       48.104
   29       48.142
   30       48.959
   31       49.128
   32       49.327
   33       49.592
   34       49.736
   35       50.415
   36       52.480
   37       53.449
   38       55.382
   39       55.741
   40       56.795
   41       57.255
   42       57.315
   43       57.899
   44       57.914
   45       57.949
   46       58.589
   47       58.705
   48       58.714
   49       58.728
   50       58.922
   51       59.032
   52       59.388
   53       59.493
   54       59.532
   55       59.601
   56       59.944
   57       60.261
   58       60.299
   59       60.467
   60       60.490
   61       60.538
   62       60.551
   63       60.777
   64       60.861
   65       60.885
   66       60.925
   67       60.973
   68       61.472
   69       61.520
   70       62.379
   71       62.405
   72       62.747
   73       62.773
   74       62.793
   75       62.856
   76       63.001
   77       63.053
   78       63.142
   79       63.218
   80       63.265
   81       63.373
   82       63.376
   83       63.750
   84       63.887
   85       64.012
   86       64.401
   87       64.415
   88       64.991
   89       65.112
   90       65.357
   91       65.599
   92       65.784
   93       65.867
   94       65.868
   95       66.112
   96       66.155
   97       66.269
   98       66.303
   99       66.336
  100       66.603
  101       66.763
  102       66.795
  103       66.847
  104       66.918
  105       67.439
  106       67.467
  107       67.538
  108       67.564
  109       67.745
  110       67.791
  111       67.806
  112       67.834
  113       67.849
  114       67.964
  115       68.123
  116       68.152
  117       68.174
  118       68.211
  119       68.291
  120       68.307
  121       68.581
  122       68.718
  123       68.840
  124       68.961
  125       68.979
  126       69.061
  127       69.127
  128       69.722
  129       69.867
  130       70.177
  131       70.222
  132       70.357
  133       70.658
  134       70.716
  135       70.738
  136       70.752
  137       70.973
  138       71.059
  139       71.178
  140       71.271
  141       71.405
  142       71.580
  143       71.592
  144       71.749
  145       71.969
  146       72.001
  147       72.026
  148       72.185
  149       72.220
  150       72.318
  151       72.359
  152       72.419
  153       72.537
  154       72.617
  155       73.170
  156       73.260
  157       73.530
  158       73.792
  159       73.804
  160       74.125
  161       74.356
  162       74.566
  163       74.626
  164       74.758
  165       74.761
  166       74.902
  167       74.977
  168       75.007
  169       75.014
  170       75.087
  171       75.282
  172       75.291
  173       75.331
  174       75.335
  175       75.416
  176       75.512
  177       75.695
  178       75.775
  179       75.908
  180       75.931
  181       76.467
  182       76.642
  183       76.698
  184       76.812
  185       76.891
  186       76.914
  187       76.951
  188       76.971
  189       77.020
  190       77.071
  191       77.101
  192       77.129
  193       77.264
  194       77.264
  195       77.672
  196       77.810
  197       77.835
  198       77.976
  199       78.200
  200       78.363
  201       78.381
  202       78.417
  203       78.446
  204       78.446
  205       78.447
  206       78.488
  207       78.639
  208       78.722
  209       78.752
  210       78.827
  211       79.085
  212       79.086
  213       79.124
  214       79.139
  215       79.170
  216       79.219
  217       79.368
  218       79.751
  219       79.880
  220       79.936
  221       79.946
  222       80.069
  223       80.098
  224       80.304
  225       80.379
  226       80.604
  227       80.761
  228       80.795
  229       80.841
  230       81.013
  231       81.084
  232       81.437
  233       81.602
  234       81.782
  235       82.088
  236       82.596
  237       82.736
  238       82.801
  239       82.835
  240       83.073
  241       83.225
  242       83.352
  243       83.387
  244       83.410
  245       83.477
  246       83.504
  247       83.548
  248       83.608
  249       83.615
  250       83.831
  251       83.988
  252       84.015
  253       84.017
  254       84.038
  255       84.118
  256       84.347
  257       84.362
  258       84.370
  259       84.407
  260       84.456
  261       84.462
  262       84.664
  263       84.745
  264       84.803
  265       84.915
  266       85.060
  267       85.075
  268       85.082
  269       85.097
  270       85.113
  271       85.208
  272       85.271
  273       85.316
  274       85.364
  275       85.372
  276       85.413
  277       85.487
  278       85.544
  279       85.583
  280       85.835
  281       85.947
  282       85.994
  283       86.031
  284       86.068
  285       86.097
  286       86.138
  287       86.207
  288       86.254
  289       86.256
  290       86.264
  291       86.287
  292       86.297
  293       86.302
  294       86.346
  295       86.384
  296       86.392
  297       86.411
  298       86.451
  299       86.570
  300       86.650
  301       86.704
  302       86.781
  303       86.834
  304       86.986
  305       87.029
  306       87.234
  307       87.396
  308       87.405
  309       87.409
  310       87.484
  311       87.625
  312       87.635
  313       87.672
  314       87.700
  315       87.764
  316       87.784
  317       87.808
  318       87.847
  319       87.909
  320       87.968
  321       88.001
  322       88.190
  323       88.205
  324       88.225
  325       88.287
  326       88.293
  327       88.377
  328       88.406
  329       88.491
  330       88.532
  331       88.565
  332       88.722
  333       88.735
  334       88.840
  335       88.851
  336       88.931
  337       89.032
  338       89.070
  339       89.130
  340       89.137
  341       89.180
  342       89.244
  343       89.265
  344       89.275
  345       89.398
  346       89.436
  347       89.493
  348       89.509
  349       89.624
  350       89.642
  351       89.727
  352       89.735
  353       89.758
  354       89.780
  355       89.785
  356       89.791
  357       89.818
  358       89.830
  359       89.943
  360       89.943
  361       90.048
  362       90.077
  363       90.104
  364       90.192
  365       90.284
  366       90.335
  367       90.370
  368       90.510
  369       90.574
  370       90.662
  371       90.758
  372       90.765
  373       90.771
  374       90.774
  375       90.866
  376       90.898
  377       91.004
  378       91.064
  379       91.172
  380       91.176
  381       91.344
  382       91.347
  383       91.383
  384       91.500
  385       91.525
  386       91.670
  387       91.820
  388       91.862
  389       91.916
  390       91.924
  391       92.099
  392       92.223
  393       92.285
  394       92.730
  395       92.763
  396       92.841
  397       93.020
  398       93.104
  399       93.110
  400       93.233
  401       93.282
  402       93.430
  403       93.581
  404       93.584
  405       93.661
  406       93.667
  407       93.715
  408       93.769
  409       93.849
  410       93.902
  411       93.915
  412       93.922
  413       93.942
  414       93.943
  415       93.975
  416       93.986
  417       93.987
  418       94.004
  419       94.032
  420       94.050
  421       94.094
  422       94.100
  423       94.104
  424       94.112
  425       94.162
  426       94.175
  427       94.206
  428       94.311
  429       94.335
  430       94.381
  431       94.479
  432       94.522
  433       94.552
  434       94.561
  435       94.576
  436       94.627
  437       94.663
  438       94.710
  439       94.787
  440       94.795
  441       94.830
  442       94.833
  443       94.834
  444       94.862
  445       94.910
  446       94.934
  447       94.972
  448       94.989
  449       94.993
  450       95.007
  451       95.045
  452       95.061
  453       95.112
  454       95.241
  455       95.271
  456       95.303
  457       95.335
  458       95.349
  459       95.390
  460       95.532
  461       95.534
  462       95.546
  463       95.550
  464       95.560
  465       95.598
  466       95.632
  467       95.686
  468       95.747
  469       95.834
  470       95.854
  471       95.859
  472       95.894
  473       95.916
  474       95.927
  475       95.929
  476       95.963
  477       96.109
  478       96.149
  479       96.176
  480       96.231
  481       96.247
  482       96.256
  483       96.304
  484       96.312
  485       96.373
  486       96.379
  487       96.387
  488       96.395
  489       96.448
  490       96.608
  491       96.642
  492       96.648
  493       96.651
  494       96.716
  495       96.735
  496       96.735
  497       96.749
  498       96.759
  499       96.833
  500       96.910
  501       96.949
  502       96.951
  503       96.951
  504       96.962
  505       97.035
  506       97.059
  507       97.086
  508       97.123
  509       97.124
  510       97.139
  511       97.139
  512       97.161
  513       97.170
  514       97.221
  515       97.288
  516       97.325
  517       97.350
  518       97.388
  519       97.402
  520       97.454
  521       97.506
  522       97.611
  523       97.655
  524       97.689
  525       97.700
  526       97.724
  527       97.726
  528       97.733
  529       97.836
  530       97.910
  531       97.945
  532       97.949
  533       97.951
  534       98.074
  535       98.076
  536       98.111
  537       98.140
  538       98.142
  539       98.164
  540       98.213
  541       98.254
  542       98.296
  543       98.370
  544       98.371
  545       98.473
  546       98.499
  547       98.516
  548       98.517
  549       98.659
  550       98.697
  551       98.704
  552       98.712
  553       98.725
  554       98.748
  555       98.818
  556       98.884
  557       98.895
  558       98.951
  559       98.953
  560       99.054
  561       99.149
  562       99.239
  563       99.271
  564       99.370
  565       99.536
  566       99.671
  567       99.725
  568       99.831
  569       99.851
  570       99.924
  571       99.931
  572       99.959
  573       99.990
  574      100.027
  575      100.045
  576      100.079
  577      100.142
  578      100.166
  579      100.179
  580      100.184
  581      100.222
  582      100.238
  583      100.354
  584      100.370
  585      100.446
  586      100.542
  587      100.579
  588      100.591
  589      100.629
  590      100.643
  591      100.688
  592      100.830
  593      100.874
  594      100.975
  595      101.071
  596      101.111
  597      101.245
  598      101.259
  599      101.299
  600      101.370
  601      101.425
  602      101.724
  603      101.784
  604      101.838
  605      101.862
  606      101.869
  607      101.875
  608      102.047
  609      102.099
  610      102.110
  611      102.117
  612      102.134
  613      102.149
  614      102.257
  615      102.280
  616      102.288
  617      102.304
  618      102.376
  619      102.379
  620      102.450
  621      102.471
  622      102.518
  623      102.867
  624      102.904
  625      102.907
  626      103.035
  627      103.045
  628      103.126
  629      103.158
  630      103.179
  631      103.256
  632      103.313
  633      103.349
  634      103.452
  635      103.461
  636      103.620
  637      103.966
  638      104.079
  639      104.241
  640      104.382
  641      104.428
  642      104.581
  643      104.586
  644      104.593
  645      104.645
  646      104.681
  647      104.734
  648      104.735
  649      104.743
  650      104.795
  651      104.816
  652      104.838
  653      104.898
  654      105.055
  655      105.193
  656      105.250
  657      105.297
  658      105.387
  659      105.390
  660      105.431
  661      105.613
  662      105.801
  663      105.865
  664      105.889
  665      105.945
  666      105.972
  667      105.999
  668      106.004
  669      106.166
  670      106.200
  671      106.446
  672      106.454
  673      106.507
  674      106.547
  675      106.552
  676      106.623
  677      106.646
  678      106.674
  679      106.677
  680      106.677
  681      106.680
  682      106.688
  683      106.788
  684      106.827
  685      106.839
  686      106.848
  687      106.956
  688      107.002
  689      107.051
  690      107.199
  691      107.207
  692      107.249
  693      107.271
  694      107.290
  695      107.419
  696      107.434
  697      107.471
  698      107.518
  699      107.557
  700      107.685
  701      107.750
  702      107.797
  703      107.823
  704      107.852
  705      107.905
  706      108.034
  707      108.109
  708      108.221
  709      108.255
  710      108.457
  711      108.514
  712      108.566
  713      108.571
  714      108.699
  715      108.721
  716      108.794
  717      108.879
  718      109.210
  719      109.518
  720      109.654
  721      110.172
  722      110.231
  723      110.441
  724      110.467
  725      110.525
  726      110.623
  727      110.961
  728      111.012
  729      111.033
  730      111.066
  731      111.167
  732      111.281
  733      111.303
  734      111.445
  735      111.487
  736      111.542
  737      111.680
  738      111.697
  739      111.926
  740      112.006
  741      112.010
  742      112.103
  743      112.195
  744      112.278
  745      112.279
  746      112.317
  747      112.445
  748      112.570
  749      112.595
  750      112.600
  751      112.635
  752      112.654
  753      112.667
  754      112.915
  755      112.937
  756      113.013
  757      113.054
  758      113.099
  759      113.155
  760      113.313
  761      113.445
  762      113.476
  763      113.482
  764      113.655
  765      113.686
  766      113.876
  767      113.888
  768      114.169
  769      114.184
  770      114.398
  771      114.504
  772      114.684
  773      114.817
  774      114.933
  775      114.967
  776      115.145
  777      115.327
  778      115.378
  779      115.391
  780      115.432
  781      115.631
  782      115.766
  783      115.962
  784      116.139
  785      116.331
  786      116.792
  787      117.124
  788      117.175
  789      117.326
  790      117.381
  791      117.637
  792      117.720
  793      117.795
  794      117.841
  795      117.896
  796      118.054
  797      118.269
  798      118.350
  799      118.449
  800      118.660
  801      118.714
  802      118.848
  803      118.899
  804      119.062
  805      119.089
  806      119.144
  807      119.347
  808      119.350
  809      119.466
  810      119.892
  811      120.118
  812      120.141
  813      120.304
  814      120.537
  815      120.561
  816      120.642
  817      120.938
  818      120.994
  819      121.084
  820      121.482
  821      121.660
  822      121.674
  823      122.033
  824      122.049
  825      122.203
  826      122.279
  827      122.347
  828      122.368
  829      122.397
  830      122.571
  831      122.612
  832      122.748
  833      122.757
  834      123.042
  835      123.267
  836      123.370
  837      123.371
  838      123.394
  839      123.437
  840      123.566
  841      123.687
  842      123.691
  843      123.742
  844      123.933
  845      124.091
  846      124.133
  847      124.203
  848      124.235
  849      124.251
  850      124.366
  851      124.446
  852      124.666
  853      124.704
  854      124.718
  855      124.731
  856      124.858
  857      124.963
  858      125.151
  859      125.213
  860      125.274
  861      125.279
  862      125.424
  863      125.589
  864      125.639
  865      125.817
  866      125.950
  867      126.192
  868      126.228
  869      126.538
  870      126.680
  871      126.797
  872      126.806
  873      126.830
  874      126.839
  875      126.881
  876      127.162
  877      127.189
  878      127.238
  879      127.366
  880      127.700
  881      127.885
  882      128.063
  883      128.117
  884      128.820
  885      129.071
  886      129.144
  887      129.421
  888      129.574
  889      129.626
  890      129.632
  891      129.681
  892      129.770
  893      129.829
  894      129.927
  895      129.961
  896      129.967
  897      129.971
  898      130.373
  899      130.974
  900      131.394
  901      131.396
  902      131.583
  903      131.837
  904      132.125
  905      132.167
  906      132.533
  907      132.624
  908      132.938
  909      133.052
  910      133.400
  911      133.451
  912      133.936
  913      134.114
  914      134.296
  915      134.328
  916      134.489
  917      134.646
  918      134.730
  919      134.861
  920      135.125
  921      135.772
  922      135.829
  923      135.854
  924      136.240
  925      136.339
  926      136.765
  927      136.766
  928      137.151
  929      137.320
  930      137.411
  931      137.493
  932      138.326
  933      138.421
  934      138.452
  935      138.972
  936      139.311
  937      139.967
  938      140.104
  939      140.355
  940      140.644
  941      141.248
  942      141.279
  943      141.869
  944      141.994
  945      142.123
  946      142.322
  947      142.505
  948      142.563
  949      142.619
  950      142.745
  951      142.794
  952      143.076
  953      143.465
  954      143.735
  955      143.809
  956      144.095
  957      144.125
  958      144.451
  959      144.583
  960      145.555
  961      146.384
Conformational isomers are listed in the same line:
1 2 3 4 5 6 
500 514 
630 696 
7 8 
16 17 28 
12 14 
30 31 32 
20 21 23 26 38 
82 134 
22 25 29 
76 79 
85 87 133 140 
34 35 
41 91 99 
46 50 51 52 74 
45 58 63 
157 161 
159 193 
47 48 68 77 
55 56 
83 84 
60 64 67 104 
71 72 73 80 97 
78 95 
154 156 
228 231 
103 109 
105 111 116 118 119 120 121 126 138 144 145 149 
113 114 127 141 143 147 148 
130 135 
142 151 
146 153 
168 225 
175 178 182 185 187 191 195 198 203 206 223 
177 180 
294 303 371 379 
188 192 
197 207 215 217 234 
199 200 202 213 
201 205 208 209 210 214 235 
212 218 
216 220 
226 257 
236 367 
240 246 
241 244 
242 255 260 262 264 265 
247 267 274 
250 721 
253 259 271 352 
357 362 419 446 
256 263 287 291 
266 272 275 276 277 279 280 335 343 
269 278 311 
283 285 369 
284 295 
289 293 298 301 361 
290 292 309 327 340 351 370 395 
542 555 
297 366 
326 344 350 388 404 411 437 
300 302 312 
305 313 
306 321 323 
310 315 
314 359 375 
318 320 325 331 386 390 
558 617 622 
353 430 
339 360 
624 626 
372 385 
377 378 
382 461 
389 394 
396 418 
398 400 
403 422 
405 410 420 428 448 524 
431 462 468 
407 442 
408 485 527 
414 440 455 456 
424 811 
433 443 
445 472 
449 452 453 
451 458 482 501 
470 476 
473 479 492 
477 559 
483 493 574 
487 594 
488 494 
489 572 
490 504 519 520 522 535 539 540 561 
497 507 
512 518 531 538 
530 605 
534 546 
544 552 
562 590 
564 571 
587 598 
569 578 582 583 586 
576 580 
588 591 
592 700 
618 621 
623 638 650 
632 634 636 659 688 767 
637 668 673 699 
640 663 670 
642 679 
644 652 653 661 
645 657 682 683 687 689 698 710 
692 701 
695 707 
709 712 
711 753 
717 746 
727 731 738 
742 743 
748 752 755 762 765 769 
763 795 
820 832 
829 834 839 
837 843 858 
859 863 888 
914 919 
918 926 930 
935 937 
