TS  #    DG(kcal/mol)
    1       -6.821
    2       -5.633
    3       -5.495
    4       -3.235
    5       -2.519
    6       -2.020
    7       -1.858
    8       -1.247
    9       -0.774
   10       -0.762
   11       -0.652
   12       -0.519
   13       -0.193
   14        1.558
   15        2.083
   16        2.232
   17        2.374
   18        2.391
   19        2.463
   20        2.727
   21        2.795
   22        2.968
   23        3.260
   24        3.543
   25        4.795
   26        6.160
   27        8.089
   28       10.444
   29       11.004
   30       11.246
   31       12.130
   32       13.136
   33       16.008
   34       16.914
   35       17.436
   36       17.552
   37       18.442
   38       18.694
   39       18.917
   40       19.572
   41       19.850
   42       19.917
   43       20.109
   44       20.353
   45       20.394
   46       21.033
   47       21.117
   48       21.666
   49       22.102
   50       23.061
   51       23.254
   52       24.091
   53       24.712
   54       25.196
   55       25.216
   56       25.502
   57       25.759
   58       26.582
   59       27.299
   60       27.652
   61       27.952
   62       28.751
   63       29.013
   64       29.055
   65       29.126
   66       29.159
   67       29.398
   68       29.407
   69       29.737
   70       29.740
   71       29.781
   72       29.793
   73       29.861
   74       29.861
   75       29.913
   76       29.993
   77       30.011
   78       30.035
   79       30.150
   80       30.152
   81       30.212
   82       30.266
   83       30.302
   84       30.435
   85       30.536
   86       30.651
   87       30.679
   88       30.793
   89       30.826
   90       30.867
   91       30.913
   92       30.934
   93       31.064
   94       31.083
   95       31.084
   96       31.150
   97       31.220
   98       31.273
   99       31.478
  100       31.534
  101       31.598
  102       31.663
  103       31.752
  104       31.945
  105       31.963
  106       32.180
  107       32.278
  108       32.396
  109       32.481
  110       32.485
  111       32.574
  112       32.630
  113       32.633
  114       32.676
  115       32.763
  116       32.814
  117       32.835
  118       32.849
  119       32.916
  120       32.954
  121       32.975
  122       33.077
  123       33.090
  124       33.145
  125       33.226
  126       33.329
  127       33.470
  128       33.532
  129       33.562
  130       33.609
  131       33.646
  132       33.699
  133       33.756
  134       33.877
  135       33.953
  136       34.024
  137       34.098
  138       34.551
  139       34.576
  140       34.634
  141       34.705
  142       34.845
  143       34.902
  144       35.058
  145       35.186
  146       35.715
  147       35.892
  148       36.074
  149       36.101
  150       36.428
  151       36.642
  152       36.901
  153       36.945
  154       37.113
  155       37.131
  156       37.598
  157       37.849
  158       38.068
  159       38.394
  160       38.630
  161       38.762
  162       38.801
  163       38.834
  164       38.960
  165       38.964
  166       39.079
  167       39.293
  168       39.440
  169       39.560
  170       39.592
  171       39.611
  172       39.614
  173       39.660
  174       39.681
  175       40.102
  176       40.194
  177       40.196
  178       40.265
  179       40.378
  180       40.529
  181       40.672
  182       41.010
  183       41.035
  184       41.043
  185       41.084
  186       41.096
  187       41.237
  188       41.300
  189       41.322
  190       41.539
  191       41.802
  192       41.970
  193       41.997
  194       42.001
  195       42.019
  196       42.119
  197       42.129
  198       42.553
  199       42.554
  200       42.593
  201       42.640
  202       42.662
  203       42.713
  204       42.760
  205       42.910
  206       43.067
  207       43.068
  208       43.165
  209       43.357
  210       43.410
  211       43.513
  212       43.680
  213       43.814
  214       43.954
  215       43.963
  216       44.011
  217       44.079
  218       44.106
  219       44.193
  220       44.576
  221       44.826
  222       44.969
  223       45.188
  224       45.274
  225       45.306
  226       45.315
  227       45.356
  228       45.368
  229       45.398
  230       45.398
  231       45.705
  232       45.775
  233       45.794
  234       45.920
  235       46.019
  236       46.231
  237       46.560
  238       46.696
  239       46.842
  240       46.884
  241       47.227
  242       47.344
  243       47.370
  244       47.389
  245       47.449
  246       47.559
  247       47.642
  248       47.648
  249       47.776
  250       47.859
  251       47.864
  252       48.029
  253       48.045
  254       48.364
  255       48.373
  256       48.424
  257       48.441
  258       48.455
  259       48.474
  260       48.580
  261       48.664
  262       48.752
  263       48.798
  264       48.888
  265       48.921
  266       48.922
  267       48.954
  268       49.071
  269       49.221
  270       49.450
  271       49.593
  272       49.635
  273       49.705
  274       49.807
  275       49.857
  276       49.864
  277       50.005
  278       50.043
  279       50.104
  280       50.132
  281       50.232
  282       50.283
  283       50.506
  284       50.514
  285       50.591
  286       50.710
  287       50.997
  288       51.001
  289       51.105
  290       51.108
  291       51.228
  292       51.305
  293       51.352
  294       51.409
  295       51.451
  296       51.530
  297       51.672
  298       51.686
  299       51.819
  300       51.829
  301       51.860
  302       51.891
  303       51.918
  304       51.924
  305       51.932
  306       51.959
  307       52.118
  308       52.323
  309       52.325
  310       52.411
  311       52.512
  312       52.522
  313       52.598
  314       52.623
  315       52.628
  316       52.794
  317       52.826
  318       52.834
  319       53.147
  320       53.162
  321       53.164
  322       53.267
  323       53.336
  324       53.450
  325       53.459
  326       53.471
  327       53.659
  328       53.690
  329       53.693
  330       53.820
  331       53.843
  332       53.856
  333       53.864
  334       53.964
  335       54.017
  336       54.144
  337       54.150
  338       54.247
  339       54.374
  340       54.392
  341       54.428
  342       54.566
  343       54.596
  344       54.647
  345       54.787
  346       54.797
  347       54.868
  348       54.936
  349       54.943
  350       55.345
  351       55.478
  352       55.512
  353       55.587
  354       55.634
  355       55.737
  356       55.839
  357       55.843
  358       56.009
  359       56.048
  360       56.089
  361       56.116
  362       56.145
  363       56.189
  364       56.234
  365       56.287
  366       56.446
  367       56.529
  368       56.756
  369       56.765
  370       56.857
  371       56.900
  372       57.009
  373       57.072
  374       57.098
  375       57.103
  376       57.140
  377       57.187
  378       57.327
  379       57.376
  380       57.400
  381       57.418
  382       57.548
  383       57.596
  384       57.610
  385       57.649
  386       57.762
  387       57.806
  388       57.862
  389       57.865
  390       57.887
  391       57.944
  392       57.955
  393       58.014
  394       58.022
  395       58.102
  396       58.311
  397       58.349
  398       58.411
  399       58.415
  400       58.464
  401       58.467
  402       58.605
  403       58.624
  404       58.632
  405       58.770
  406       58.774
  407       58.799
  408       58.941
  409       59.034
  410       59.096
  411       59.362
  412       59.403
  413       59.494
  414       59.495
  415       59.629
  416       59.643
  417       59.777
  418       59.934
  419       59.998
  420       60.000
  421       60.062
  422       60.099
  423       60.118
  424       60.128
  425       60.137
  426       60.202
  427       60.232
  428       60.258
  429       60.576
  430       60.651
  431       60.739
  432       60.774
  433       60.784
  434       60.811
  435       60.827
  436       60.832
  437       61.042
  438       61.058
  439       61.124
  440       61.154
  441       61.229
  442       61.239
  443       61.294
  444       61.307
  445       61.316
  446       61.386
  447       61.394
  448       61.501
  449       61.579
  450       61.598
  451       61.741
  452       61.786
  453       61.795
  454       61.797
  455       61.808
  456       61.901
  457       61.942
  458       61.951
  459       62.002
  460       62.047
  461       62.123
  462       62.142
  463       62.182
  464       62.231
  465       62.336
  466       62.363
  467       62.373
  468       62.411
  469       62.450
  470       62.482
  471       62.515
  472       62.529
  473       62.567
  474       62.647
  475       62.707
  476       62.742
  477       62.806
  478       62.841
  479       62.896
  480       63.070
  481       63.077
  482       63.142
  483       63.228
  484       63.291
  485       63.306
  486       63.359
  487       63.363
  488       63.391
  489       63.553
  490       63.647
  491       63.674
  492       63.721
  493       63.755
  494       63.775
  495       63.795
  496       63.918
  497       63.951
  498       63.979
  499       63.981
  500       63.997
  501       64.026
  502       64.115
  503       64.166
  504       64.201
  505       64.205
  506       64.366
  507       64.438
  508       64.443
  509       64.510
  510       64.554
  511       64.751
  512       64.806
  513       64.834
  514       64.870
  515       65.013
  516       65.079
  517       65.257
  518       65.309
  519       65.440
  520       65.470
  521       65.490
  522       65.534
  523       65.558
  524       65.586
  525       65.623
  526       65.738
  527       65.837
  528       65.897
  529       65.913
  530       65.919
  531       65.990
  532       66.004
  533       66.046
  534       66.099
  535       66.111
  536       66.248
  537       66.305
  538       66.321
  539       66.392
  540       66.405
  541       66.560
  542       66.579
  543       66.609
  544       66.796
  545       66.810
  546       66.900
  547       66.937
  548       66.979
  549       67.069
  550       67.075
  551       67.092
  552       67.131
  553       67.132
  554       67.223
  555       67.380
  556       67.405
  557       67.417
  558       67.454
  559       67.548
  560       67.572
  561       67.760
  562       67.766
  563       67.776
  564       67.929
  565       67.934
  566       67.970
  567       67.973
  568       67.992
  569       68.113
  570       68.118
  571       68.125
  572       68.127
  573       68.194
  574       68.206
  575       68.217
  576       68.264
  577       68.277
  578       68.362
  579       68.410
  580       68.434
  581       68.455
  582       68.489
  583       68.499
  584       68.514
  585       68.541
  586       68.575
  587       68.631
  588       68.652
  589       68.672
  590       68.751
  591       68.770
  592       68.776
  593       68.825
  594       68.853
  595       68.884
  596       68.886
  597       68.890
  598       69.045
  599       69.180
  600       69.198
  601       69.203
  602       69.223
  603       69.261
  604       69.386
  605       69.387
  606       69.513
  607       69.560
  608       69.564
  609       69.681
  610       69.690
  611       69.749
  612       69.899
  613       69.956
  614       70.029
  615       70.352
  616       70.376
  617       70.450
  618       70.642
  619       70.740
  620       70.997
  621       71.091
  622       71.345
  623       71.436
  624       71.515
  625       71.523
  626       71.561
  627       71.652
  628       72.021
  629       72.160
  630       72.200
  631       72.294
  632       72.455
  633       72.487
  634       72.654
  635       72.685
  636       72.778
  637       72.815
  638       73.096
  639       73.370
  640       73.405
  641       73.464
  642       73.624
  643       73.658
  644       73.800
  645       73.844
  646       73.864
  647       74.063
  648       74.419
  649       74.444
  650       74.763
  651       74.841
  652       74.886
  653       74.966
  654       75.070
  655       75.154
  656       75.278
  657       75.328
  658       75.369
  659       75.511
  660       75.965
  661       76.041
  662       76.154
  663       76.338
  664       76.692
  665       76.704
  666       76.817
  667       76.852
  668       76.988
  669       77.049
  670       77.128
  671       77.215
  672       77.247
  673       77.318
  674       77.360
  675       78.038
  676       78.186
  677       78.333
  678       78.669
  679       79.060
  680       79.132
  681       79.163
  682       79.226
  683       79.299
  684       79.476
  685       79.551
  686       79.746
  687       79.828
  688       79.842
  689       80.112
  690       80.445
  691       80.495
  692       80.786
  693       80.875
  694       80.886
  695       80.968
  696       81.055
  697       81.250
  698       81.305
  699       81.527
  700       81.585
  701       81.601
  702       81.623
  703       81.681
  704       81.848
  705       81.916
  706       81.972
  707       82.176
  708       82.297
  709       82.417
  710       82.517
  711       82.666
  712       82.711
  713       82.925
  714       83.140
  715       83.229
  716       83.284
  717       83.293
  718       83.552
  719       83.622
  720       83.724
  721       83.844
  722       84.003
  723       84.069
  724       84.441
  725       84.448
  726       84.574
  727       84.870
  728       84.942
  729       85.101
  730       85.149
  731       85.149
  732       85.319
  733       85.386
  734       85.445
  735       85.568
  736       85.652
  737       85.786
  738       86.007
  739       86.070
  740       86.086
  741       86.177
  742       86.263
  743       86.521
  744       86.529
  745       86.548
  746       86.937
  747       87.004
  748       87.014
  749       87.035
  750       87.072
  751       87.128
  752       87.155
  753       87.194
  754       87.285
  755       87.468
  756       87.495
  757       87.567
  758       87.584
  759       87.794
  760       87.819
  761       87.914
  762       88.123
  763       88.423
  764       88.538
  765       88.540
  766       88.557
  767       88.787
  768       88.827
  769       88.865
  770       88.947
  771       89.195
  772       89.671
  773       89.755
  774       90.028
  775       90.106
  776       90.297
  777       90.432
  778       90.703
  779       90.745
  780       90.769
  781       91.468
  782       91.779
  783       92.394
  784       92.637
  785       92.750
  786       92.942
  787       93.033
  788       93.459
  789       93.557
  790       93.653
  791       93.720
  792       93.877
  793       93.943
  794       94.426
  795       94.802
  796       94.969
  797       94.994
  798       95.166
  799       95.394
  800       95.459
  801       95.592
  802       95.616
  803       95.856
  804       96.000
  805       96.141
  806       96.259
  807       96.603
  808       96.943
  809       97.076
  810       97.212
  811       97.255
  812       97.522
  813       97.754
  814       97.802
  815       98.071
  816       98.117
  817       98.641
  818       98.679
  819       99.363
  820       99.982
  821      100.127
  822      100.195
  823      100.380
  824      100.687
  825      100.951
  826      101.463
  827      101.965
  828      102.710
  829      102.749
  830      102.771
  831      103.027
  832      103.313
  833      103.418
  834      103.576
  835      104.081
  836      104.324
  837      104.751
  838      104.877
  839      105.253
  840      105.948
  841      106.020
  842      106.282
  843      106.453
  844      106.566
  845      107.118
  846      107.353
  847      107.734
  848      108.200
  849      108.693
  850      108.980
  851      109.194
  852      109.480
  853      109.824
  854      109.832
  855      110.808
  856      111.820
  857      112.069
  858      112.503
  859      113.336
  860      113.393
  861      114.383
  862      114.450
  863      114.842
  864      116.040
  865      117.307
  866      118.198
  867      118.626
  868      119.846
  869      120.398
  870      120.555
  871      121.182
  872      121.210
  873      123.047
  874      123.511
  875      123.511
  876      123.957
  877      124.016
  878      124.545
  879      126.676
  880      127.448
  881      131.004
  882      131.386
  883      132.128
  884      133.269
  885      134.081
  886      136.424
  887      136.849
  888      139.036
  889      139.042
  890      141.273
  891      142.237
  892      142.945
  893      144.486
  894      149.251
Conformational isomers are listed in the same line:
2 3 
4 5 6 7 8 10 
9 11 12 
13 25 
14 24 
19 21 22 23 
17 18 20 
28 29 
35 45 
56 57 59 61 66 
60 73 79 82 85 88 95 98 109 
69 84 108 113 
76 77 
89 90 97 99 104 111 118 122 127 130 133 
142 150 154 
143 158 
155 163 183 
179 182 184 185 189 190 
191 198 207 212 
33 34 41 
58 91 
38 39 
78 94 
159 164 166 176 
63 80 146 
103 119 
123 174 
65 107 
67 68 
70 74 
112 116 117 126 128 129 131 139 140 148 153 
298 320 
165 178 188 194 196 220 233 249 
167 169 
170 186 
177 181 
221 242 
216 234 250 
203 210 213 
204 206 
232 253 
351 378 
209 217 
226 228 
231 236 261 262 283 293 319 
276 388 
257 275 
259 308 
260 297 313 364 366 394 
265 286 
270 278 288 302 
321 326 
274 279 284 296 
601 603 605 612 
299 301 315 334 
303 318 
309 338 
322 331 
325 344 
328 367 
330 348 352 
347 360 
483 486 498 503 
362 385 386 396 408 
365 372 
430 432 451 
374 375 
392 406 412 421 433 437 445 
395 454 461 462 474 481 487 
402 414 419 
410 413 425 431 
415 422 
434 446 452 453 456 468 471 484 488 
436 524 540 554 580 592 602 
447 460 
449 457 
463 470 479 
464 525 
466 472 
478 491 500 
485 492 497 501 
506 507 516 546 
509 514 523 534 
520 530 
521 545 578 607 622 
522 526 532 533 535 536 542 543 548 551 555 556 557 562 563 566 568 572 573 574 575 576 577 579 581 583 586 588 591 593 594 596 597 598 610 614 
527 539 547 558 567 569 606 618 
537 552 
544 560 
559 584 
582 604 
617 634 640 
629 644 661 
642 667 
647 658 
663 665 669 673 
672 693 
680 698 
685 706 
694 712 716 721 723 724 733 739 
701 703 
702 704 707 
714 717 720 
715 718 
719 775 
725 734 738 741 
731 751 765 
740 742 746 
802 806 
752 758 763 
754 764 
760 771 
784 791 792 793 795 798 808 815 816 
789 821 
805 823 
828 842 
838 841 
