     11
Pyridine
  C       0.00000        0.00000       -1.39018
  C       0.00000        1.20131       -0.67546
  C       0.00000        1.14578        0.72375
  N       0.00000        0.00000        1.42750
  C       0.00000       -1.14578        0.72375
  C       0.00000       -1.20131       -0.67546
  H       0.00000        0.00000       -2.48250
  H       0.00000        2.16533       -1.18817
  H       0.00000        2.06790        1.31394
  H       0.00000       -2.06790        1.31394
  H       0.00000       -2.16533       -1.18817
     10
Pyr-1
  C      -0.15568       -0.03596        0.49173
  O       0.83755       -0.79690       -0.24043
  C       1.04102        0.62359       -0.06281
  H      -0.15792       -0.24887        1.56998
  H       1.87065        0.90294        0.59798
  H       0.94109        1.22824       -0.97316
  C      -1.51314        0.09638       -0.15046
  H      -2.08653        0.90999        0.32186
  H      -1.41306        0.31481       -1.22368
  H      -2.08782       -0.83597       -0.04030
      21
Pyridine-adduct
  C       -2.043388000      0.372273000      0.478641000
  O       -3.365675000      0.025267000     -0.007916000
  C       -2.264742000     -0.883426000     -0.255096000
  H       -1.950071000      0.307056000      1.572180000
  H       -2.306010000     -1.835926000      0.286373000
  H       -1.926447000     -0.953712000     -1.294629000
  C       -1.371770000      1.559748000     -0.160454000
  H       -1.492953000      1.528268000     -1.252998000
  H       -1.804480000      2.501687000      0.210579000
  H       -0.295343000      1.558230000      0.070464000
  C        2.450585000      0.781600000      0.572876000
  C        2.336773000      0.669135000     -0.815644000
  C        1.553655000     -0.366439000     -1.339873000
  N        0.900941000     -1.266527000     -0.583888000
  C        1.020287000     -1.142695000      0.750069000
  C        1.777045000     -0.144750000      1.374792000
  H        3.051060000      1.575943000      1.021302000
  H        2.841388000      1.369597000     -1.483747000
  H        1.441726000     -0.482123000     -2.422464000
  H        0.476706000     -1.880787000      1.347635000
  H        1.832565000     -0.097354000      2.463993000
     21
Pyr-TS-1-2
  C       2.05681       -0.14200       -0.48958
  O       3.29294       -0.27427        0.07722
  C       1.48357       -0.48060        0.85274
  H       1.78439       -0.92563       -1.24696
  H       1.60294       -1.51568        1.17271
  H       1.63909        0.27436        1.62540
  C       1.69245        1.23813       -1.04467
  H       1.86256        2.00867       -0.27567
  H       2.34226        1.46738       -1.90242
  H       0.64235        1.28506       -1.38271
  C      -2.79163        0.21757       -0.51667
  C      -2.20129        1.12345        0.37309
  C      -1.00969        0.77165        1.00102
  N      -0.40629       -0.41842        0.78985
  C      -0.97593       -1.29550       -0.06656
  C      -2.16594       -1.01495       -0.73413
  H      -3.72036        0.46874       -1.03144
  H      -2.65544        2.09372        0.57907
  H      -0.49702        1.44939        1.68693
  H      -0.43854       -2.23532       -0.20895
  H      -2.59159       -1.75410       -1.41426
     21
Pyr-2
  C      -2.06889       -0.20087        0.36584
  O      -3.30253       -0.34730       -0.02049
  C      -1.12179       -0.35132       -1.00263
  H      -1.62857       -1.05263        0.98787
  H      -1.36085       -1.34026       -1.40623
  H      -1.42383        0.44305       -1.69372
  C      -1.71360        1.13057        1.07128
  H      -1.93026        1.98163        0.40471
  H      -2.36365        1.22377        1.95293
  H      -0.66596        1.18788        1.41325
  C       2.79736        0.09833        0.49459
  C       2.18846        1.13750       -0.23240
  C       0.94907        0.94892       -0.80849
  N       0.27938       -0.24934       -0.69568
  C       0.87204       -1.27937        0.00728
  C       2.11558       -1.11928        0.59709
  H       3.77497        0.23528        0.95599
  H       2.67869        2.10352       -0.35558
  H       0.42586        1.72417       -1.36502
  H       0.30395       -2.20635        0.04606
  H       2.54482       -1.96315        1.13815
     24
Pyr-TS-2-3
  C      -0.96640       -1.25877        0.31390
  O      -2.26368       -1.19438       -0.01834
  C      -0.12977       -0.74539       -0.99855
  H      -0.61917       -2.31859        0.43440
  H      -0.03841       -1.58160       -1.70040
  H      -0.71911        0.06552       -1.43168
  C      -3.09190        0.69630       -0.12000
  O      -2.16030        1.41823       -0.36980
  O      -4.23426        0.45526        0.08204
  C       3.58171        0.70766        0.40949
  C       3.43186       -0.64245        0.06605
  C       2.23669       -1.09081       -0.46917
  N       1.18833       -0.23206       -0.67253
  C       1.32045        1.09268       -0.34106
  C       2.50255        1.57586        0.19008
  H       2.05542       -2.12699       -0.75031
  H       0.42981        1.70031       -0.50086
  H       2.56817        2.63540        0.43750
  H       4.51670        1.07461        0.83305
  H       4.24282       -1.35670        0.21010
  C      -0.55950       -0.49441        1.59082
  H      -0.74650        0.58461        1.49404
  H      -1.19071       -0.87266        2.40696
  H       0.49436       -0.65639        1.87433
     24
Pyr-TS-1-3
  C      -0.94050        0.87200        0.48624
  O      -2.16126        1.11375       -0.11919
  C      -0.47549        0.42403       -0.85494
  H      -0.94353        0.03143        1.21967
  H      -0.88132       -0.52135       -1.21090
  H      -0.33956        1.20996       -1.59959
  C      -0.24000        2.09041        1.08283
  H      -0.18904        2.89891        0.33672
  H      -0.81665        2.45972        1.94368
  H       0.77989        1.84689        1.42719
  C       3.82498       -0.62777        0.45802
  C       3.60603        0.53851       -0.28362
  C       2.35555        0.73838       -0.86611
  N       1.35947       -0.15990       -0.74602
  C       1.56119       -1.28080       -0.02533
  C       2.78354       -1.55308        0.58735
  H       4.39014        1.28633       -0.40974
  H       2.12152        1.63688       -1.44144
  H       0.70395       -1.95345        0.05580
  H       2.91060       -2.47363        1.15854
  C      -3.56957       -0.86235        0.00857
  O      -2.69167       -1.62625        0.22395
  O      -4.58180       -0.30346       -0.19816
  H       4.79120       -0.81057        0.93139
     24
Pyr-3
  C      -1.14120       -1.30880        0.21773
  O      -2.44747       -0.87079       -0.06869
  C      -0.16451       -0.95224       -0.98308
  H      -1.21307       -2.41098        0.21939
  H       0.10003       -1.85158       -1.55451
  H      -0.68740       -0.23496       -1.62474
  C      -0.64379       -0.86980        1.60064
  H      -0.60713        0.22521        1.67940
  H      -1.35940       -1.23764        2.34798
  H       0.34826       -1.28822        1.83861
  C       1.10736        1.00265       -0.23640
  C       2.27455        1.60188        0.22131
  N       1.11089       -0.31861       -0.57498
  H       2.24654        2.66092        0.47761
  C       3.44228        0.84765        0.36549
  C       2.23990       -1.06943       -0.44779
  H       2.15176       -2.11650       -0.73478
  C       3.41711       -0.50968        0.02164
  H       4.30276       -1.13804        0.11418
  H       0.11176        1.47370       -0.31467
  C      -2.72201        0.62297       -0.11882
  O      -1.69226        1.33196       -0.30742
  O      -3.90867        0.87031       -0.00002
  H       4.35877        1.30524        0.74117
     24
Pyr-TS-3-4
  C      -1.04158        0.22666        0.75250
  O      -2.26101       -0.48693        0.90789
  C      -0.47909        0.02620       -0.66220
  H      -0.35624       -0.23372        1.48608
  H      -0.56480       -0.95966       -1.11696
  H      -0.41269        0.86698       -1.35029
  C      -1.19810        1.71591        1.07794
  H      -1.87703        2.17943        0.34830
  H      -1.62399        1.83100        2.08356
  H      -0.22656        2.23799        1.04934
  C       1.82471       -1.22254        0.14274
  C       3.18997       -1.35467        0.38168
  N       1.30357       -0.07240       -0.32327
  H       3.58467       -2.29888        0.75798
  C       4.02760       -0.26072        0.13412
  C       2.09590        0.98409       -0.57000
  H       1.59665        1.87858       -0.94839
  C       3.47141        0.92725       -0.34900
  H       4.08915        1.80219       -0.55359
  H       1.11287       -2.03164        0.32151
  C      -3.12117       -0.35111       -0.26677
  O      -2.49066        0.15426       -1.26517
  O      -4.26912       -0.73937       -0.13949
  H       5.10140       -0.33554        0.31341
     24
Pyr-TS-4
  C       1.42545       -1.15676        0.54736
  O       1.62008       -0.19365        1.49809
  O       1.08691       -2.28723        0.77743
  C       2.07398        0.73154       -0.63548
  O       1.68351       -0.66965       -0.70577
  C       1.86513        1.07851        0.85782
  H       1.35864        1.28340       -1.26097
  H       2.75582        1.52916        1.31904
  H       0.98274        1.71446        1.00500
  C       3.50342        0.88990       -1.12583
  H       4.19655        0.32552       -0.48367
  H       3.60431        0.52539       -2.15753
  H       3.79266        1.95228       -1.10253
  C      -3.81947       -0.22874       -0.17952
  C      -3.44771        0.93145        0.50648
  C      -2.10645        1.32569        0.46941
  N      -1.14751        0.65191       -0.19151
  C      -1.52058       -0.46465       -0.84572
  C      -2.83569       -0.94105       -0.87008
  H      -4.17898        1.51991        1.06376
  H      -1.78093        2.22717        0.99881
  H      -0.71977       -1.00246       -1.36000
  H      -3.07462       -1.85683       -1.41352
  H      -4.85615       -0.57237       -0.17240
     14
Pyr-5
  C       -2.801831000     -0.001717000      0.000438000
  C       -2.091263000      1.202570000     -0.000020000
  C       -0.692916000      1.152108000     -0.000583000
  N        0.002184000      0.002210000     -0.000685000
  C       -0.689685000     -1.149647000     -0.000231000
  C       -2.087876000     -1.204003000      0.000332000
  H       -3.893994000     -0.003259000      0.000873000
  H       -2.607192000      2.164480000      0.000068000
  H       -0.092657000      2.066988000     -0.000942000
  H       -0.086789000     -2.062789000     -0.000322000
  H       -2.601118000     -2.167349000      0.000666000
  C        2.658132000     -0.000324000      0.000207000
  O        2.720883000      1.172729000      0.000628000
  O        2.716504000     -1.173663000     -0.000179000
     24
Pyr-TS-1-6
  C      -0.15147        1.76391       -0.23712
  O      -1.23398        1.51604       -0.88896
  O       0.20743        2.77952        0.32120
  C      -1.77639       -1.02073        0.26201
  O      -2.83027       -1.81701        0.07541
  C      -2.22758        0.13763       -0.61346
  H      -0.79651       -1.44595       -0.17591
  H      -2.37943       -0.16236       -1.65228
  H      -3.08712        0.66460       -0.19124
  C      -1.46120       -0.67971        1.73688
  H      -2.31546       -0.13873        2.17081
  H      -1.33890       -1.62526        2.28335
  H      -0.55132       -0.07515        1.87532
  C       2.71612       -1.44963       -0.13717
  C       1.69847       -1.47121       -1.07905
  C       0.72676       -0.46140       -1.08283
  N       0.85658        0.60576       -0.23041
  C       1.84609        0.63096        0.71468
  C       2.77522       -0.38113        0.78972
  H       3.46380       -2.24330       -0.11138
  H       1.61345       -2.27595       -1.80920
  H      -0.01452       -0.35370       -1.86983
  H       1.83638        1.50984        1.35770
  H       3.55189       -0.33493        1.55225
     24
Pyr-6
  C      -0.07380       -1.02046       -0.28615
  O      -0.90002       -0.23404       -0.95955
  O      -0.23900       -2.14410        0.14705
  C      -2.87222        0.25686        0.52291
  O      -4.19250        0.04755        0.52312
  C      -2.34931       -0.46159       -0.78164
  H      -2.31556       -0.26515        1.35747
  H      -2.54926       -1.53722       -0.72384
  H      -2.80981       -0.00430       -1.66373
  C      -2.45017        1.74420        0.52220
  H      -2.83271        2.24967       -0.37895
  H      -2.89368        2.23190        1.40212
  H      -1.35262        1.86761        0.57282
  C       3.71808        0.84576        0.20741
  C       2.63860        1.57872       -0.31953
  C       1.40406        0.98704       -0.48254
  N       1.21261       -0.33438       -0.12485
  C       2.25625       -1.06816        0.40332
  C       3.50042       -0.49381        0.56752
  H       4.69696        1.30730        0.33506
  H       2.75303        2.62436       -0.60587
  H       0.53157        1.49504       -0.88323
  H       2.00264       -2.09219        0.66981
  H       4.30179       -1.10289        0.98628
     24
Pyr-TS-6-4
  C       0.31241        1.08352        0.07925
  O       0.41346        2.01198        0.84393
  O       1.41628       -1.40665        1.05934
  C       2.55983        0.29601       -0.26117
  O       1.16438        0.54537       -0.76522
  C       2.39936       -0.46343        1.10222
  H       3.04686        1.27714       -0.13169
  H       2.24236        0.31492        1.89180
  H       3.42496       -0.88008        1.29336
  C       3.19733       -0.53919       -1.35089
  H       3.11808       -0.05857       -2.33684
  H       4.26309       -0.67872       -1.11691
  H       2.70999       -1.52457       -1.37723
  C      -3.44036       -0.87294       -0.14835
  C      -3.38164        0.52993       -0.22488
  C      -2.14551        1.15105       -0.18523
  N      -1.01769        0.39863       -0.09248
  C      -1.02205       -0.96637       -0.00528
  C      -2.25913       -1.61142       -0.05073
  H      -4.28381        1.13545       -0.30449
  H      -1.99767        2.23008       -0.21684
  H       0.01260       -1.37791        0.24423
  H      -2.27845       -2.69915        0.02024
  H      -4.40862       -1.37756       -0.15229
     19
DMAP
  C      -1.96226       -1.13658        0.00174
  C      -0.57080       -1.20250       -0.00080
  N      -2.68488        0.00000        0.00217
  H      -0.08801       -2.17923        0.00034
  C       0.18298       -0.00001       -0.00424
  C      -1.96226        1.13657        0.00043
  H      -2.54038        2.06706        0.00161
  C      -0.57080        1.20249       -0.00223
  H      -0.08800        2.17921       -0.00277
  H      -2.54038       -2.06706        0.00409
  N       1.55912        0.00001       -0.00962
  C       2.28887        1.26037        0.00484
  C       2.28893       -1.26035        0.00222
  H       3.36523       -1.05228       -0.01299
  H       2.05021       -1.87795       -0.88162
  H       2.06922       -1.85396        0.90778
  H       2.05498        1.87745       -0.88072
  H       3.36523        1.05228       -0.00410
  H       2.06424        1.85453        0.90877
     10
DMAP-1
  C      -0.15568       -0.03596        0.49173
  O       0.83755       -0.79690       -0.24043
  C       1.04102        0.62359       -0.06281
  H      -0.15792       -0.24887        1.56998
  H       1.87065        0.90294        0.59798
  H       0.94109        1.22824       -0.97316
  C      -1.51314        0.09638       -0.15046
  H      -2.08653        0.90999        0.32186
  H      -1.41306        0.31481       -1.22368
  H      -2.08782       -0.83597       -0.04030
     29
DMAP-adduct
  C        2.562897000     -1.042568000      0.198316000
  O        3.991489000     -1.122748000     -0.048108000
  C        3.361421000      0.181083000      0.041742000
  H        2.277795000     -1.328693000      1.220633000
  H        3.626627000      0.779480000      0.920339000
  H        3.288301000      0.741253000     -0.896945000
  C        1.652061000     -1.541423000     -0.893179000
  H        2.011552000     -1.203881000     -1.876150000
  H        1.608606000     -2.641853000     -0.897625000
  H        0.634367000     -1.149197000     -0.742428000
  C       -1.554091000      0.357602000      0.107732000
  C       -1.107990000      1.089587000     -1.023120000
  C        0.033558000      1.881280000     -0.919291000
  N        0.780883000      2.020477000      0.191841000
  C        0.353384000      1.321128000      1.260212000
  C       -0.768506000      0.496305000      1.281551000
  H       -1.629840000      1.039777000     -1.977931000
  H        0.376012000      2.440296000     -1.796494000
  H        0.959888000      1.418885000      2.166549000
  H       -1.014054000     -0.035901000      2.199670000
  N       -2.674223000     -0.442022000      0.066990000
  C       -2.998250000     -1.292215000      1.206294000
  H       -2.214595000     -2.047693000      1.402910000
  H       -3.138827000     -0.692520000      2.120066000
  H       -3.939963000     -1.816532000      1.005462000
  C       -3.350335000     -0.675929000     -1.203602000
  H       -3.695509000      0.271047000     -1.649153000
  H       -2.700366000     -1.189040000     -1.936876000
  H       -4.233423000     -1.301735000     -1.028909000
     29
DMAP-TS-1-2
  C      -3.15820       -0.12546        0.71474
  O      -4.48063       -0.13248        0.36422
  C      -2.82895       -0.31852       -0.72923
  H      -2.81365       -1.00182        1.32856
  H      -3.06890       -1.29739       -1.14467
  H      -3.05708        0.53419       -1.37135
  C      -2.62126        1.16190        1.35240
  H      -2.87279        2.02665        0.71693
  H      -3.10209        1.31131        2.33111
  H      -1.52732        1.12536        1.50229
  C       1.75366       -0.07948       -0.18517
  C       1.02802        0.99791       -0.76656
  C      -0.28874        0.81197       -1.15044
  N      -0.94602       -0.35991       -1.01624
  C      -0.27489       -1.38867       -0.45369
  C       1.04322       -1.30267       -0.03637
  H       1.47973        1.97743       -0.91353
  H      -0.86781        1.63463       -1.57640
  H      -0.84262       -2.31423       -0.33303
  H       1.50680       -2.18114        0.40911
  N       3.05783        0.05561        0.21107
  C       3.74287       -1.05511        0.86559
  H       3.26842       -1.32356        1.82619
  H       3.75941       -1.94920        0.22073
  H       4.78120       -0.76757        1.06496
  C       3.72031        1.35339        0.11821
  H       3.75177        1.71378       -0.92350
  H       3.21784        2.11647        0.73858
  H       4.75327        1.25338        0.46963
     29
DMAP-2
  C       3.12270        0.23002        0.56656
  O       4.42394        0.31272        0.45151
  C       2.49631        0.14000       -0.93041
  H       2.59161        1.16981        0.96072
  H       2.85910        1.02224       -1.47110
  H       2.86799       -0.77597       -1.40691
  C       2.59035       -0.95916        1.41529
  H       2.90942       -1.91427        0.96433
  H       3.05300       -0.88945        2.41008
  H       1.49306       -0.96354        1.54721
  C      -1.70392        0.05494       -0.17661
  C      -0.99584       -1.11345       -0.59126
  C       0.33094       -1.04291       -0.94265
  N       1.03858        0.13065       -0.92143
  C       0.38011        1.27124       -0.52122
  C      -0.95411        1.25951       -0.16389
  H      -1.47804       -2.08763       -0.63496
  H       0.89826       -1.92410       -1.23770
  H       0.97557        2.18171       -0.52434
  H      -1.40163        2.20562        0.13366
  N      -3.03100        0.01309        0.17218
  C      -3.68266        1.21135        0.69053
  H      -3.22719        1.55509        1.63706
  H      -3.63545        2.03587       -0.03990
  H      -4.73994        0.99184        0.87687
  C      -3.72472       -1.26835        0.25341
  H      -3.70416       -1.79426       -0.71507
  H      -3.28643       -1.92994        1.02254
  H      -4.77462       -1.09014        0.51165
     32
DMAP-TS-2-3
  C      -2.66764        0.07000       -0.24897
  O      -1.78053        0.78362        0.55401
  C      -2.52437       -1.44815        0.12991
  H      -2.38260        0.14985       -1.32543
  H      -3.06731       -1.65628        1.06560
  H      -2.86888       -2.13684       -0.65362
  C      -4.11376        0.54073       -0.06985
  H      -4.40819        0.45293        0.98771
  H      -4.20143        1.59706       -0.35984
  H      -4.81212       -0.04863       -0.68889
  C       1.57423       -0.66462        0.24224
  C       1.03879       -1.56898       -0.74749
  C      -0.26127       -1.97040       -0.66268
  N      -1.09068       -1.59872        0.36690
  C      -0.65531       -0.60418        1.25875
  C       0.72345       -0.26900        1.27685
  H       1.63792       -1.93204       -1.57859
  H      -0.71241       -2.62439       -1.40984
  H      -1.20941       -0.56670        2.19618
  H       1.05063        0.40709        2.06178
  N       2.87666       -0.23572        0.16017
  C       3.33738        0.80759        1.07235
  H       4.36578        1.08431        0.81344
  H       2.70198        1.70785        1.00672
  H       3.33244        0.45327        2.11763
  C       3.72698       -0.63013       -0.95777
  H       4.74131       -0.25328       -0.78199
  H       3.79313       -1.72661       -1.04303
  H       3.36970       -0.22221       -1.92081
  C      -0.08761        2.06467       -0.70236
  O       0.28508        2.70020        0.21611
  O      -0.30175        1.53998       -1.73541
     32
DMAP-TS-1-3
  C       2.18329       -0.75348        0.63673
  O       3.47655       -0.94235        0.15456
  C       1.80562       -0.60144       -0.78604
  H       2.04244        0.18899        1.21200
  H       2.11311        0.31996       -1.27672
  H       1.80688       -1.50999       -1.38909
  C       1.58196       -1.93495        1.39132
  H       1.68462       -2.85536        0.79532
  H       2.12151       -2.08232        2.33882
  H       0.51531       -1.76653        1.61860
  C      -2.82410        0.16914       -0.15752
  C      -2.35370       -1.09639       -0.60805
  C      -1.02480       -1.24380       -0.97236
  N      -0.13075       -0.23744       -0.93602
  C      -0.55310        0.96346       -0.49314
  C      -1.85980        1.21461       -0.10654
  H      -3.01136       -1.96162       -0.66963
  H      -0.64080       -2.21170       -1.30439
  H       0.20936        1.74521       -0.44297
  H      -2.11885        2.21364        0.23969
  N      -4.12676        0.36737        0.21054
  C      -4.55608        1.66882        0.71620
  H      -4.03125        1.93948        1.64899
  H      -4.38323        2.46441       -0.02748
  H      -5.63062        1.63358        0.92695
  C      -5.07048       -0.74706        0.19857
  H      -5.16903       -1.17887       -0.81143
  H      -4.76718       -1.54798        0.89532
  H      -6.05712       -0.38331        0.50599
  C       4.64293        1.07401        0.03844
  O       3.71349        1.80727        0.11539
  O       5.72101        0.61075       -0.06087
     32
DMAP-3
  C      -2.43002       -1.19952        0.41746
  O      -3.65360       -0.52179        0.21055
  C      -1.54624       -1.17749       -0.88997
  H      -2.73232       -2.25317        0.55497
  H      -1.50337       -2.17507       -1.34915
  H      -2.00060       -0.47587       -1.59662
  C      -1.69863       -0.75843        1.69305
  H      -1.42386        0.30299        1.63704
  H      -2.38562       -0.89020        2.54003
  H      -0.79682       -1.36450        1.88465
  C       0.15770        0.57690       -0.58329
  C       1.44170        0.99926       -0.31909
  N      -0.13684       -0.75253       -0.69200
  H       1.60621        2.07191       -0.24398
  C       2.49948        0.06583       -0.12737
  C       0.84831       -1.67335       -0.51480
  H       0.54776       -2.71704       -0.60338
  C       2.14702       -1.31228       -0.23903
  H       2.88053       -2.10491       -0.11034
  H      -0.72975        1.22810       -0.65197
  C      -3.62786        0.96401       -0.04592
  O      -2.47613        1.44238       -0.26312
  O      -4.74765        1.45016       -0.02202
  N       3.77208        0.46096        0.14708
  C       4.08856        1.88565        0.27147
  H       3.52900        2.35150        1.09926
  H       5.15856        1.99641        0.47626
  H       3.86083        2.42811       -0.66029
  C       4.82460       -0.53169        0.36495
  H       4.59975       -1.17484        1.23227
  H       4.96548       -1.16851       -0.52396
  H       5.76881       -0.01324        0.56167
     32
DMAP-3-4
  C      -2.22026        0.08833        0.76180
  O      -3.42979       -0.65616        0.88101
  C      -1.76536        0.14091       -0.70103
  H      -1.48404       -0.48212        1.35318
  H      -1.81902       -0.76614       -1.29992
  H      -1.73465        1.08437       -1.24147
  C      -2.35914        1.49644        1.34823
  H      -3.09127        2.06712        0.75921
  H      -2.71095        1.43267        2.38672
  H      -1.39347        2.02881        1.33719
  C       0.68268       -1.11572       -0.21760
  C       2.04723       -1.23295       -0.02957
  N       0.07863        0.06222       -0.47051
  H       2.46218       -2.21937        0.16811
  C       2.87333       -0.07270       -0.09284
  C       0.83583        1.17219       -0.54168
  H       0.30132        2.10247       -0.74862
  C       2.20830        1.15780       -0.36229
  H       2.75241        2.09776       -0.43083
  H       0.02511       -1.98701       -0.16493
  C      -4.34484       -0.36879       -0.21065
  O      -3.77252        0.29413       -1.15471
  O      -5.48254       -0.79188       -0.09641
  N       4.22272       -0.13901        0.09210
  C       4.86549       -1.42307        0.36932
  H       4.48858       -1.86975        1.30472
  H       4.70676       -2.13885       -0.45444
  H       5.94389       -1.26619        0.47823
  C       5.03435        1.07585        0.02942
  H       6.08345        0.81381        0.20317
  H       4.96216        1.55779       -0.95995
  H       4.73126        1.80364        0.80086
     32
DMAP-4
  C       1.26448        1.72536       -0.21692
  O       0.75430        1.39942        1.01435
  O       0.78402        2.55460       -0.94755
  C       2.76278        0.23850        0.70311
  O       2.37668        0.98858       -0.49699
  C       1.44592        0.21246        1.48679
  H       3.51423        0.85587        1.22629
  H       0.83526       -0.66962        1.23952
  H       1.57695        0.29533        2.57276
  C       3.32827       -1.11427        0.32792
  H       4.21150       -0.99653       -0.31491
  H       3.63928       -1.64578        1.24093
  H       2.57609       -1.72587       -0.19091
  C      -1.68116       -0.52615       -0.22921
  C      -1.56919       -1.73358        0.51360
  C      -0.60301       -2.67199        0.15573
  N       0.27584       -2.53283       -0.85639
  C       0.15425       -1.38948       -1.56496
  C      -0.77414       -0.38559       -1.31407
  H      -2.21808       -1.94174        1.36354
  H      -0.52014       -3.59881        0.73364
  H       0.86806       -1.25780       -2.38400
  H      -0.76284        0.50977       -1.93333
  N      -2.59390        0.44511        0.08433
  C      -3.43237        0.29866        1.26674
  H      -2.83757        0.27948        2.19896
  H      -4.12578        1.14568        1.32052
  H      -4.03362       -0.62479        1.21965
  C      -2.57418        1.72328       -0.62891
  H      -3.35618        2.37052       -0.21533
  H      -1.60261        2.23454       -0.52907
  H      -2.78800        1.57981       -1.70130
     22
DMAP-5
  C       -0.632765000      1.142081000      0.003858000
  C        0.757294000      1.204463000      0.016878000
  N       -1.343564000     -0.000074000     -0.000543000
  H        1.241589000      2.180032000      0.011848000
  C        1.509722000      0.000000000      0.034421000
  C       -0.632707000     -1.142191000      0.003891000
  H       -1.222413000     -2.064310000     -0.006666000
  C        0.757356000     -1.204498000      0.016903000
  H        1.241712000     -2.180038000      0.011873000
  H       -1.222521000      2.064168000     -0.006753000
  N        2.884837000      0.000025000      0.070124000
  C        3.615548000     -1.257394000     -0.034835000
  C        3.615515000      1.257467000     -0.034819000
  H        4.689172000      1.056437000      0.058645000
  H        3.332969000      1.950091000      0.774946000
  H        3.440855000      1.764002000     -1.002147000
  H        3.333068000     -1.950013000      0.774958000
  H        4.689205000     -1.056330000      0.058550000
  H        3.440849000     -1.763950000     -1.002144000
  C       -3.927833000      0.000030000     -0.008872000
  O       -4.007861000      1.173177000     -0.009022000
  O       -4.007909000     -1.173113000     -0.009070000
     32
DMAP-TS-1-6
  C      -1.46242       -1.25359       -0.42354
  O      -2.13597       -0.40465       -1.07377
  O      -1.70792       -2.30401        0.08952
  C      -3.71052        0.69352        0.70069
  O      -5.02700        0.78281        0.82103
  C      -3.67183       -0.13808       -0.55153
  H      -3.17327        0.12051        1.51396
  H      -4.07969       -1.13483       -0.41482
  H      -4.07784        0.38891       -1.40967
  C      -2.97926        2.02642        0.54327
  H      -3.35103        2.55051       -0.34414
  H      -3.19527        2.64912        1.41438
  H      -1.88732        1.91082        0.46744
  C       2.61808        0.06345       -0.01037
  C       1.63773        0.89302       -0.60415
  C       0.35504        0.45868       -0.73191
  N      -0.02025       -0.76368       -0.30110
  C       0.88467       -1.58074        0.27219
  C       2.18450       -1.21039        0.42613
  H       1.87821        1.88454       -0.95824
  H      -0.43503        1.05341       -1.17121
  H       0.48541       -2.53272        0.59993
  H       2.86420       -1.90651        0.89499
  N       3.89343        0.46581        0.13326
  C       4.29937        1.78653       -0.31160
  H       4.13723        1.91421       -1.38577
  H       3.75706        2.57392        0.22018
  H       5.36022        1.91738       -0.11499
  C       4.87060       -0.40645        0.75785
  H       5.83430        0.09561        0.77772
  H       4.59363       -0.64705        1.78860
  H       4.98838       -1.34013        0.20011
     32
DMAP-6
  C      -1.41624       -1.17215       -0.35985
  O      -2.13135       -0.25890       -0.99313
  O      -1.73669       -2.26232        0.07827
  C      -3.86269        0.59925        0.63525
  O      -5.19436        0.63590        0.75262
  C      -3.59224       -0.19959       -0.68497
  H      -3.32856       -0.00128        1.43649
  H      -3.98124       -1.22038       -0.59844
  H      -4.02469        0.33060       -1.54074
  C      -3.18324        1.99014        0.57513
  H      -3.55184        2.55387       -0.29759
  H      -3.45601        2.54910        1.48228
  H      -2.07939        1.92171        0.52770
  C       2.67827        0.06939       -0.00408
  C       1.67320        0.96217       -0.49157
  C       0.36683        0.56570       -0.60489
  N      -0.03103       -0.70758       -0.24965
  C       0.91024       -1.59061        0.23631
  C       2.22935       -1.23498        0.36050
  H       1.91153        1.98336       -0.78170
  H      -0.42426        1.21605       -0.96852
  H       0.51461       -2.56550        0.51487
  H       2.91461       -1.98191        0.75590
  N       3.98636        0.44434        0.10607
  C       4.97661       -0.49158        0.63511
  H       5.96399       -0.01857        0.61114
  H       4.75437       -0.77164        1.67925
  H       5.02486       -1.40874        0.02514
  C       4.39283        1.80836       -0.22906
  H       3.88908        2.55142        0.41234
  H       5.47323        1.90608       -0.07871
  H       4.17399        2.04443       -1.28366
     32
DMAP-TS-6-4
  C       1.51418        1.32202        0.11854
  O       2.19441        0.73263        1.08603
  O       1.85172        2.15566       -0.68987
  C       3.37456       -0.74626       -0.49548
  O       2.22660       -1.48225       -0.41686
  C       3.53580        0.21395        0.72780
  H       3.40327       -0.08505       -1.40520
  H       3.82330       -0.33212        1.63597
  H       4.21498        1.06250        0.54437
  C       4.65116       -1.61891       -0.54578
  H       4.60881       -2.25341       -1.44251
  H       5.58012       -1.02070       -0.58248
  H       4.67851       -2.27935        0.33632
  C      -2.51400       -0.07538        0.05043
  C      -1.41900       -0.94437        0.32329
  C      -0.12105       -0.47740        0.37930
  N       0.10429        0.86528        0.18723
  C      -0.90218        1.73337       -0.10070
  C      -2.20653        1.30698       -0.16150
  H      -1.56534       -2.01498        0.45068
  H       0.85325       -1.07823        0.35603
  H      -0.60118        2.76614       -0.27503
  H      -2.97785        2.04071       -0.38216
  N      -3.79364       -0.53196       -0.02454
  C      -4.08132       -1.95239        0.18668
  H      -3.71405       -2.28746        1.16933
  H      -5.16565       -2.10409        0.15933
  H      -3.62152       -2.57880       -0.59585
  C      -4.88578        0.36952       -0.39430
  H      -5.82321       -0.19628       -0.41539
  H      -4.99795        1.18609        0.33780
  H      -4.72695        0.80682       -1.39403
     23
TBD
  C      -2.54486       -0.76902        0.00000
  C      -1.18138       -1.49725        0.00000
  C      -2.48503        0.79196        0.00000
  H      -1.11288       -2.16245        0.88295
  H      -3.04769        1.16156        0.87688
  N       0.00000       -0.64058        0.00000
  N      -1.19142        1.43445        0.00000
  C      -0.10223        0.73435        0.00000
  H      -3.11287       -1.10618        0.87874
  C       1.24319       -1.40034        0.00000
  N       1.08631        1.44219        0.00000
  C       2.44833        0.95495        0.00000
  C       2.56174       -0.59043        0.00000
  H       0.92490        2.44441        0.00000
  H      -3.04769        1.16156       -0.87688
  H      -3.11287       -1.10618       -0.87874
  H      -1.11288       -2.16245       -0.88295
  H       1.23012       -2.07040       -0.88222
  H       1.23012       -2.07040        0.88222
  H       3.14860       -0.89494       -0.87738
  H       3.14860       -0.89494        0.87738
  H       2.98086        1.35130        0.88444
  H       2.98086        1.35130       -0.88444
     10
TBD-1
  C      -0.15568       -0.03596        0.49173
  O       0.83755       -0.79690       -0.24043
  C       1.04102        0.62359       -0.06281
  H      -0.15792       -0.24887        1.56998
  H       1.87065        0.90294        0.59798
  H       0.94109        1.22824       -0.97316
  C      -1.51314        0.09638       -0.15046
  H      -2.08653        0.90999        0.32186
  H      -1.41306        0.31481       -1.22368
  H      -2.08782       -0.83597       -0.04030
     33
TBD-adduct
  C       -1.031840000      2.748021000      0.061409000
  C       -1.442188000      1.637181000      1.025738000
  C        0.223258000      2.308568000     -0.702526000
  H       -0.698885000      1.549310000      1.846699000
  H        1.094688000      2.309216000     -0.015745000
  N       -1.577196000      0.370796000      0.305427000
  N        0.096123000      0.992032000     -1.312982000
  C       -0.732278000      0.147576000     -0.785350000
  H       -0.857556000      3.682684000      0.617507000
  C       -2.139639000     -0.739204000      1.076790000
  N       -0.883124000     -1.087384000     -1.422168000
  C       -1.288517000     -2.278193000     -0.681538000
  C       -2.500162000     -1.917962000      0.174748000
  H       -0.158861000     -1.206028000     -2.127721000
  H        0.461758000      3.038330000     -1.493832000
  H       -1.852917000      2.928036000     -0.651702000
  H       -2.414604000      1.860294000      1.496725000
  H       -3.035346000     -0.365211000      1.600345000
  H       -1.423695000     -1.072776000      1.858769000
  H       -3.341413000     -1.642375000     -0.480354000
  H       -2.807252000     -2.776061000      0.791704000
  H       -0.478060000     -2.669336000     -0.029606000
  H       -1.540413000     -3.067766000     -1.405291000
  C        2.737845000     -0.053218000      0.696708000
  C        1.710568000     -0.759598000      1.542176000
  C        2.843523000     -0.293123000     -0.747835000
  O        3.819456000     -0.861508000      0.165250000
  H        0.802604000     -0.142735000      1.623806000
  H        1.434022000     -1.721103000      1.085036000
  H        2.092340000     -0.953048000      2.556342000
  H        2.156876000     -1.009931000     -1.210005000
  H        3.208688000      0.496886000     -1.411984000
  H        3.068341000      0.925284000      1.073438000
     33
TBD-TS-1-2
  C      -0.86036        2.77847       -0.04537
  C      -1.55742        1.77106        0.86508
  C       0.52464        2.24110       -0.40372
  H      -1.02508        1.68964        1.83392
  H       1.18758        2.29151        0.48009
  N      -1.61458        0.46744        0.19865
  N       0.48100        0.86142       -0.88719
  C      -0.53821        0.08658       -0.57750
  H      -0.77724        3.75274        0.45950
  C      -2.52036       -0.52166        0.79550
  N      -0.57361       -1.17759       -1.12775
  C      -1.32703       -2.26818       -0.51079
  C      -2.70053       -1.73564       -0.11293
  H       0.30081       -1.42675       -1.58153
  H       0.99225        2.86163       -1.18514
  H      -1.46301        2.92086       -0.95682
  H      -2.59279        2.07943        1.08051
  H      -3.48711       -0.02371        0.97342
  H      -2.12906       -0.84156        1.78267
  H      -3.26051       -1.44782       -1.01635
  H      -3.27551       -2.50964        0.41619
  H      -0.80034       -2.67085        0.37619
  H      -1.41677       -3.07935       -1.24761
  C       2.64830       -0.27733        0.63084
  C       1.79584       -1.36759        1.29603
  C       2.26338        0.10012       -0.76148
  O       3.86493       -0.67442        0.14537
  H       0.78763       -1.00152        1.56620
  H       1.70340       -2.23365        0.62040
  H       2.29540       -1.70956        2.21499
  H       2.17589       -0.73989       -1.45257
  H       2.77653        0.96668       -1.17814
  H       2.66940        0.61661        1.31126
     33
TBD-2
  C      -0.84996        2.75693       -0.12925
  C      -1.71985        1.81499        0.69232
  C       0.56610        2.20226       -0.18264
  H      -1.37631        1.78884        1.74559
  H       1.06527        2.26896        0.80024
  N      -1.67783        0.47133        0.10952
  N       0.57414        0.79164       -0.60894
  C      -0.49844        0.00719       -0.42517
  H      -0.84136        3.75835        0.32425
  C      -2.66387       -0.47815        0.65019
  N      -0.44585       -1.28608       -0.87504
  C      -1.33364       -2.32190       -0.33956
  C      -2.73643       -1.74317       -0.19910
  H       0.50361       -1.59776       -1.06784
  H       1.18378        2.76047       -0.90118
  H      -1.26482        2.84876       -1.14556
  H      -2.77115        2.14184        0.69117
  H      -3.63620        0.03729        0.66621
  H      -2.40451       -0.73446        1.69712
  H      -3.14523       -1.50445       -1.19339
  H      -3.40458       -2.47312        0.28027
  H      -0.96315       -2.68178        0.63923
  H      -1.31991       -3.16887       -1.03973
  C       2.77238       -0.23576        0.45503
  C       1.99271       -1.35762        1.21104
  C       1.94104        0.23690       -0.83396
  O       3.96575       -0.59052        0.02717
  H       0.97098       -1.07101        1.53503
  H       1.94901       -2.26244        0.57746
  H       2.56772       -1.62172        2.11060
  H       1.92170       -0.60062       -1.54963
  H       2.53207        1.03050       -1.30852
  H       2.73363        0.67701        1.14919
     36
TBD-TS-2-3
  C      -2.31099       -2.39760        0.51794
  C      -3.11162       -1.30545       -0.18502
  C      -0.93255       -2.47332       -0.12364
  H      -3.26396       -1.55510       -1.25207
  H      -0.99628       -2.97166       -1.10862
  N      -2.40040       -0.03312       -0.04604
  N      -0.33879       -1.14164       -0.31489
  C      -1.03341        0.00481       -0.08030
  H      -2.81392       -3.37159        0.43266
  C      -3.17008        1.19637        0.20037
  N      -0.39543        1.16497        0.07167
  C      -1.04520        2.47350        0.13875
  C      -2.45668        2.39290       -0.42807
  H       0.61655        1.19734        0.34206
  H      -0.24452       -3.06750        0.50055
  H      -2.22578       -2.15052        1.58798
  H      -4.10207       -1.18473        0.27593
  H      -3.30931        1.35063        1.28668
  H      -4.16328        1.05282       -0.24934
  H      -3.00758        3.31972       -0.21346
  H      -2.42437        2.26347       -1.52188
  H      -0.40301        3.17821       -0.40790
  H      -1.06641        2.80680        1.19067
  C       2.08761       -1.17396        0.41141
  C       3.42219       -1.81925        0.01383
  C       1.07471       -1.16786       -0.75429
  O       2.15867        0.13935        0.96125
  H       3.28203       -2.90146       -0.14991
  H       3.84313       -1.35335       -0.88410
  H       4.14393       -1.67894        0.83027
  H       1.17762       -2.07255       -1.37553
  H       1.27740       -0.30142       -1.40113
  H       1.64839       -1.78180        1.22717
  C       2.71046        1.27071        0.05576
  O       3.57954        0.95798       -0.75398
  O       2.08267        2.31331        0.33203
     36
TBD-TS-1-3
  C       2.73397        2.21222       -0.01840
  C       3.46134        0.91127       -0.35018
  C       1.39165        2.23065       -0.75697
  H       3.72732        0.87909       -1.42652
  H       1.55316        2.45776       -1.82817
  N       2.61491       -0.22593        0.01425
  N       0.66167        0.97674       -0.63767
  C       1.25405       -0.12435       -0.24553
  H       3.34917        3.07953       -0.30275
  C       3.27494       -1.53008        0.11759
  N       0.49132       -1.24301       -0.00624
  C       1.03115       -2.59352        0.09060
  C       2.37214       -2.54340        0.81715
  H      -0.50654       -1.15044       -0.17987
  H       0.75154        3.03779       -0.36130
  H       2.56533        2.25823        1.06951
  H       4.39772        0.82539        0.22324
  H       4.20797       -1.38528        0.68559
  H       3.55932       -1.90436       -0.88801
  H       2.21638       -2.23930        1.86416
  H       2.84996       -3.53430        0.81299
  H       1.16345       -3.04915       -0.91143
  H       0.30388       -3.20935        0.63855
  C      -1.94405        1.02736        0.72317
  C      -1.67841        2.23594        1.60830
  C      -1.45017        1.08221       -0.65676
  O      -3.18416        1.01805        0.05332
  H      -0.62341        2.25466        1.92889
  H      -1.90772        3.16403        1.06290
  H      -2.31680        2.19832        2.50361
  H      -1.45022        2.05030       -1.15560
  H      -1.51547        0.20311       -1.28914
  H      -1.71149        0.08735        1.26204
  C      -3.79623       -1.15687       -0.32701
  O      -4.94458       -0.97263       -0.50737
  O      -2.73263       -1.68124       -0.21006
     36
TBD-3
  C       0.13073        2.56766        0.36353
  C      -1.28693        2.04614        0.55267
  C       0.58549        2.27019       -1.06130
  H      -1.46700        1.87276        1.62332
  H       1.62204        2.58784       -1.22454
  N      -1.51093        0.74946       -0.12691
  N       0.51880        0.82298       -1.33731
  C      -0.60338        0.16592       -0.92757
  H       0.79635        2.05499        1.07141
  C      -2.61856       -0.03963        0.45280
  N      -0.82643       -1.07667       -1.42083
  C      -1.80534       -2.00152       -0.83613
  C      -3.03967       -1.19048       -0.45478
  H      -0.05433       -1.48440       -1.93603
  H      -0.04531        2.79539       -1.80073
  H       0.15130        3.65021        0.55886
  H      -2.04191        2.75056        0.15971
  H      -3.45638        0.65380        0.62334
  H      -2.25929       -0.41375        1.42771
  H      -3.53842       -0.80508       -1.35878
  H      -3.75664       -1.82658        0.08346
  H      -1.35779       -2.47398        0.05368
  H      -2.04209       -2.75837       -1.59729
  C       2.11891       -0.80380       -0.19569
  C       3.61606       -1.10746       -0.16001
  C       1.78389        0.06092       -1.45018
  O       1.72867       -0.09800        0.96960
  H       3.95430       -1.59141       -1.09178
  H       4.19159       -0.17951       -0.01634
  H       3.83412       -1.78084        0.67988
  H       1.78907       -0.55953       -2.36628
  H       2.56883        0.81549       -1.59600
  H       1.55195       -1.75175       -0.22740
  C       0.52739       -0.62054        1.71958
  O       0.10733        0.22325        2.52208
  O       0.14373       -1.76409        1.39727
     36
TBD-TS-3-4
  C       2.45092        2.44309        0.15750
  C       3.28666        1.30036       -0.41514
  C       1.01512        2.31201       -0.35326
  H       3.38216        1.40060       -1.51450
  H       0.96383        2.60381       -1.41995
  N       2.67524        0.01530       -0.06447
  N       0.49730        0.96047       -0.19466
  C       1.29710       -0.07927       -0.08039
  H       2.87965        3.41282       -0.13618
  C       3.53061       -1.17239       -0.15709
  N       0.74404       -1.32302        0.09572
  C       1.48981       -2.57605        0.01213
  C       2.89540       -2.35860        0.56316
  H      -0.27104       -1.37896        0.10450
  H       0.34785        2.99944        0.19246
  H       2.46586        2.38473        1.25743
  H       4.30382        1.30844        0.00597
  H       4.50070       -0.91739        0.29810
  H       3.72322       -1.42783       -1.21875
  H       2.84451       -2.15351        1.64385
  H       3.50918       -3.25848        0.41257
  H       1.54320       -2.93642       -1.03313
  H       0.94647       -3.33217        0.59625
  C      -1.90859        0.37039        0.81360
  C      -2.59755        1.56541        1.47494
  C      -1.41344        0.70084       -0.59123
  O      -2.77080       -0.77460        0.71542
  H      -1.87892        2.38797        1.62197
  H      -3.42528        1.91992        0.84598
  H      -2.99391        1.26742        2.45521
  H      -1.16352       -0.08546       -1.29741
  H      -1.49730        1.70835       -0.99152
  H      -1.07596        0.04719        1.45576
  C      -3.64619       -0.63076       -0.42950
  O      -4.56205       -1.42508       -0.54015
  O      -3.28212        0.35343       -1.18815
     36
TBD-4
  C       1.70914       -2.68843        0.39608
  C       2.17400       -1.62830       -0.59872
  C       0.29617       -2.32645        0.87073
  H       3.21468       -1.80738       -0.91457
  H       0.01422       -2.95243        1.73533
  N       2.12393       -0.30904        0.03643
  N       0.13655       -0.92494        1.24671
  C       1.01465       -0.05329        0.83639
  H       2.40353       -2.70653        1.25205
  C       2.75469        0.76534       -0.74349
  N       0.88393        1.25155        1.30996
  C       1.34036        2.38498        0.49985
  C       2.75953        2.08302        0.02669
  H      -0.03103        1.36490        1.74146
  H      -0.42558       -2.56420        0.06452
  H       1.72460       -3.68530       -0.07245
  H       1.53912       -1.64167       -1.50779
  H       2.21618        0.89233       -1.70227
  H       3.78548        0.44700       -0.97293
  H       3.12744        2.88853       -0.62681
  H       3.43086        2.00968        0.89735
  H       1.32025        3.28586        1.13187
  H       0.68067        2.55344       -0.37257
  C      -1.20539        0.32064       -1.24270
  O      -0.28412        0.69037       -1.92751
  O      -1.78485       -0.91486       -1.34092
  H      -3.84262       -0.87016       -1.02909
  C      -2.91656       -0.97135       -0.43816
  H      -2.90008       -1.93944        0.07841
  C      -2.69234        0.21546        0.50963
  H      -2.07370       -0.10945        1.36295
  O      -1.82828        1.08333       -0.29877
  C      -3.94059        0.96415        0.92130
  H      -3.68838        1.82536        1.55536
  H      -4.59847        0.29697        1.49960
  H      -4.49213        1.32427        0.03987
     26
TBD-5
  C       -0.567096000      2.480369000      0.455806000
  C        0.799311000      2.248236000     -0.177620000
  C       -1.573034000      1.518864000     -0.163264000
  H        0.795537000      2.570868000     -1.236901000
  H       -1.736969000      1.762635000     -1.229061000
  N        1.159929000      0.831458000     -0.081191000
  N       -1.115169000      0.130980000     -0.040496000
  C        0.206455000     -0.156218000     -0.059819000
  H       -0.884133000      3.520842000      0.291934000
  C        2.569242000      0.478087000     -0.287641000
  N        0.579666000     -1.445223000     -0.028232000
  C        1.953503000     -1.919683000     -0.071929000
  C        2.902635000     -0.831623000      0.425254000
  H       -0.285936000     -2.071807000     -0.012223000
  H       -2.552683000      1.566938000      0.326845000
  H       -0.506057000      2.311494000      1.542912000
  H        1.581773000      2.825458000      0.340805000
  H        3.176379000      1.303714000      0.113418000
  H        2.792959000      0.399331000     -1.369343000
  H        2.782612000     -0.694192000      1.511488000
  H        3.947917000     -1.112588000      0.230172000
  H        2.221702000     -2.213800000     -1.104222000
  H        2.025992000     -2.822677000      0.552762000
  C       -2.272722000     -0.976191000      0.007519000
  O       -3.387584000     -0.472712000      0.014441000
  O       -1.842397000     -2.154508000      0.025685000
     36
TBD-TS-1-6
  C       0.47171        2.53502       -0.66899
  C       1.43012        2.08075        0.43116
  C      -0.07585        1.33049       -1.46275
  H       2.18191        2.85042        0.65138
  H       0.41499        1.26864       -2.44684
  N       2.15554        0.85040        0.03723
  N       0.13282        0.02935       -0.78416
  C       1.36364       -0.22381       -0.24873
  H       0.98994        3.20491       -1.37008
  C       3.44640        0.63660        0.71663
  N       1.76384       -1.48151       -0.03763
  C       3.00140       -1.81092        0.66616
  C       4.03715       -0.72757        0.36886
  H       0.96736       -2.15437       -0.16330
  H      -1.15495        1.40822       -1.62252
  H      -0.34792        3.10430       -0.20807
  H       0.87206        1.87223        1.36198
  H       3.29932        0.71735        1.81051
  H       4.11991        1.45109        0.40951
  H       4.95033       -0.89341        0.95756
  H       4.31199       -0.75963       -0.69716
  H       3.33662       -2.79477        0.30999
  H       2.81723       -1.89105        1.75241
  C      -0.90982       -1.00015       -0.87407
  O      -0.67563       -2.14359       -0.44327
  O      -2.01425       -0.53687       -1.34448
  H      -3.22348       -1.69420        0.11228
  C      -3.37211       -0.72086       -0.36658
  H      -4.15184       -0.73611       -1.12997
  C      -3.54584        0.39549        0.63724
  H      -3.64484        1.38037        0.08758
  O      -4.67610       -0.08672        1.19670
  C      -2.34550        0.54676        1.60511
  H      -2.08200       -0.43123        2.04114
  H      -2.64824        1.21459        2.42597
  H      -1.45375        0.98179        1.11371
     36
TBD-6
  C       1.55678       -1.50416        1.13973
  O       1.24377       -1.04917        2.26657
  O       2.56640       -2.03173        0.68691
  C       1.56616        1.83318        0.15931
  O       1.26836        3.25716        0.07439
  C       0.45517        2.33286       -0.67264
  H       1.30830        1.39159        1.13006
  H      -0.58165        2.23069       -0.32798
  H       0.57701        2.37638       -1.76352
  C       2.87133        1.37364       -0.43389
  H       3.03132        1.81948       -1.42720
  H       3.70810        1.66594        0.21776
  H       2.88952        0.27561       -0.51445
  C       0.27759       -0.89111       -2.34616
  C      -1.20464       -0.56677       -2.19905
  C       0.66860       -1.90734       -1.27861
  H      -1.45856        0.36476       -2.73528
  H       1.73761       -2.15188       -1.29909
  N      -1.58064       -0.38657       -0.78843
  N       0.41204       -1.34983        0.04936
  C      -0.72840       -0.65095        0.24739
  H       0.88386        0.01715       -2.21095
  C      -2.86382        0.29762       -0.57660
  N      -1.02774       -0.23603        1.48882
  C      -2.16345        0.61997        1.78556
  C      -3.32526        0.21986        0.87658
  H      -0.23070       -0.46533        2.15311
  H       0.10241       -2.84812       -1.40782
  H       0.47149       -1.28240       -3.35540
  H      -1.82590       -1.37427       -2.62770
  H      -3.60523       -0.17030       -1.24583
  H      -2.76361        1.35496       -0.89024
  H      -3.64077       -0.80697        1.11932
  H      -4.18919        0.88443        1.02144
  H      -1.90850        1.68685        1.63703
  H      -2.41975        0.48757        2.84585
     36
TBD-TS-6-4
  C       2.16845       -2.39238       -0.36554
  C       3.02732       -1.30426        0.26734
  C       0.74237       -2.26527        0.15673
  H       3.22307       -1.53055        1.33241
  H       0.69859       -2.47580        1.24128
  N       2.37333        0.00585        0.15972
  N       0.21659       -0.92851       -0.10813
  C       1.02516        0.12620       -0.08573
  H       2.58425       -3.38230       -0.12655
  C       3.27777        1.16157        0.20212
  N       0.51058        1.36614       -0.29563
  C       1.34206        2.53703       -0.51176
  C       2.52974        2.46925        0.44497
  H      -0.48091        1.31433       -0.61348
  H       0.06147       -2.96233       -0.35102
  H       2.16629       -2.28010       -1.46164
  H       4.00517       -1.23246       -0.23901
  H       3.84570        1.21705       -0.74766
  H       4.01001        0.98370        1.00798
  H       3.21279        3.31747        0.29068
  H       2.16276        2.50784        1.48275
  H       0.72908        3.43002       -0.32265
  H       1.70278        2.59675       -1.55851
  C      -1.46615       -0.99328       -0.33152
  O      -1.76734       -1.88281       -1.11655
  O      -1.88076       -1.06671        1.07808
  H      -3.93323       -0.86427        0.70041
  C      -3.08243       -0.30902        1.14382
  H      -3.30234       -0.07658        2.19543
  C      -2.76416        0.93869        0.30737
  H      -2.19631        1.65669        0.93598
  O      -1.89084        0.42899       -0.72169
  C      -3.97349        1.61366       -0.31871
  H      -3.67249        2.47643       -0.93058
  H      -4.66272        1.97033        0.46399
  H      -4.50586        0.90052       -0.96470
     40
(4)
  C       0.68811       -1.44143        0.19069
  C       1.16123       -0.03548        0.60900
  N       0.61632        0.92584       -0.37612
  C      -0.79929        0.90151       -0.44644
  C      -1.47788       -0.33937       -0.22287
  N      -0.76791       -1.48231        0.07816
  C      -2.88322       -0.32294       -0.34167
  C      -3.54257        0.85962       -0.67812
  N      -2.92474        2.03261       -0.87345
  C      -1.58424        2.02881       -0.73403
  C      -1.43015       -2.74864        0.37851
  C      -1.94496       -2.83046        1.82244
  C       1.26258        2.23926       -0.43677
  H       0.97516       -2.12433        1.01286
  H       0.85188        2.78757       -1.29850
  H       2.32888        2.09357       -0.66359
  H      -0.70080       -3.55208        0.19000
  H      -2.25010       -2.91414       -0.33909
  H      -2.66816       -2.02749        2.02444
  H      -2.43690       -3.79763        2.00923
  H      -1.11325       -2.72398        2.53551
  H      -3.46778       -1.22828       -0.17914
  H      -1.11064        3.00543       -0.85596
  H      -4.63239        0.86153       -0.78257
  H       0.74537        0.19070        1.61240
  C       2.69674       -0.02454        0.70697
  H       3.05218        0.96707        1.02606
  H       2.96217       -0.71059        1.53016
  C       1.37220       -1.90826       -1.10965
  H       1.00831       -2.91567       -1.36942
  H       1.05448       -1.22890       -1.91716
  C       3.39412       -0.49620       -0.57839
  H       4.48590       -0.49480       -0.43021
  H       3.18342        0.20724       -1.40211
  C       2.90117       -1.89375       -0.97930
  H       3.21385       -2.62506       -0.21067
  H       3.36701       -2.21325       -1.92509
  C       1.13224        3.04088        0.78824
  C       1.01775        3.62795        1.84337
  H       0.90264        4.16828        2.76085
     10
(4)-1
  C      -0.15568       -0.03596        0.49173
  O       0.83755       -0.79690       -0.24043
  C       1.04102        0.62359       -0.06281
  H      -0.15792       -0.24887        1.56998
  H       1.87065        0.90294        0.59798
  H       0.94109        1.22824       -0.97316
  C      -1.51314        0.09638       -0.15046
  H      -2.08653        0.90999        0.32186
  H      -1.41306        0.31481       -1.22368
  H      -2.08782       -0.83597       -0.04030
     50
(4)-adduct
  C       -2.295655000      0.188962000      1.945019000
  O       -3.119725000     -0.381712000      2.994663000
  C       -3.348686000     -0.784530000      1.618852000
  H       -1.260822000     -0.180224000      1.949975000
  H       -3.080783000     -1.815825000      1.368224000
  H       -4.284395000     -0.422690000      1.175919000
  C       -2.459430000      1.662508000      1.675524000
  H       -3.523775000      1.938847000      1.674787000
  H       -1.944142000      2.261930000      2.442231000
  H       -2.023648000      1.911872000      0.696035000
  C        1.300019000      1.415464000     -0.343633000
  C        1.951417000      0.018309000     -0.329179000
  N        0.959486000     -0.923388000      0.241589000
  C       -0.235876000     -0.982018000     -0.515119000
  C       -0.703230000      0.214345000     -1.146304000
  N        0.019450000      1.384270000     -1.050186000
  C       -1.938997000      0.133779000     -1.819668000
  C       -2.643964000     -1.070004000     -1.843009000
  N       -2.204814000     -2.206475000     -1.284800000
  C       -1.012712000     -2.140649000     -0.658811000
  C       -0.389263000      2.604463000     -1.742386000
  C       -0.004896000      2.610966000     -3.227933000
  C        1.475879000     -2.188872000      0.770768000
  H        1.979695000      2.070608000     -0.921465000
  H        0.654060000     -2.703530000      1.293071000
  H        2.221146000     -1.961627000      1.546743000
  H        0.087397000      3.449512000     -1.221666000
  H       -1.474542000      2.752456000     -1.618075000
  H       -0.476604000      1.770527000     -3.756661000
  H       -0.321579000      3.548461000     -3.710272000
  H        1.085403000      2.515034000     -3.343843000
  H       -2.360894000      1.005758000     -2.318796000
  H       -0.660826000     -3.087388000     -0.243531000
  H       -3.611982000     -1.121445000     -2.351474000
  H        2.173810000     -0.277545000     -1.374711000
  C        3.278551000      0.082308000      0.447301000
  H        3.761645000     -0.906509000      0.454141000
  H        3.950660000      0.733141000     -0.138615000
  C        1.143748000      1.984669000      1.078543000
  H        0.671193000      2.978570000      1.024379000
  H        0.449903000      1.328770000      1.626346000
  C        3.136892000      0.660849000      1.863094000
  H        4.126758000      0.707629000      2.344346000
  H        2.513161000     -0.005317000      2.483897000
  C        2.486676000      2.051120000      1.815380000
  H        3.163443000      2.753709000      1.294365000
  H        2.342924000      2.447832000      2.832786000
  C        2.074681000     -3.072796000     -0.238681000
  C        2.580236000     -3.735314000     -1.119742000
  H        3.009399000     -4.341066000     -1.891762000
     50
(4)-TS-1-2
  C      -4.28748       -0.52148        1.11264
  O      -5.61366       -0.83800        0.97819
  C      -4.26161       -0.26933       -0.35529
  H      -3.61021       -1.37566        1.39075
  H      -4.33036       -1.14817       -0.99613
  H      -4.82079        0.60681       -0.68770
  C      -3.94769        0.68019        2.00161
  H      -4.54112        1.55448        1.68885
  H      -4.20804        0.44953        3.04597
  H      -2.87375        0.93492        1.95422
  C       2.43317        0.72608        0.22616
  C       2.15006       -0.63830       -0.43212
  N       0.80408       -1.06958        0.01174
  C      -0.21133       -0.15808       -0.33493
  C       0.09858        1.24500       -0.36866
  N       1.36949        1.68129       -0.09240
  C      -0.96165        2.12762       -0.67674
  C      -2.23962        1.63840       -0.90860
  N      -2.51739        0.32517       -0.90626
  C      -1.51682       -0.54503       -0.64292
  C       1.74255        3.09365       -0.17602
  C       2.03389        3.54991       -1.61164
  C       0.48785       -2.49810       -0.08739
  H       3.36277        1.11024       -0.23394
  H      -0.46467       -2.67817        0.43562
  H       1.24146       -3.06126        0.48112
  H       2.63327        3.23173        0.45572
  H       0.95308        3.70996        0.28246
  H       1.15431        3.40610       -2.25529
  H       2.31039        4.61496       -1.63342
  H       2.86526        2.97029       -2.04077
  H      -0.79771        3.20304       -0.72209
  H      -1.80653       -1.59461       -0.68092
  H      -3.07719        2.31174       -1.10273
  H       2.14521       -0.50558       -1.53298
  C       3.27155       -1.62523       -0.06760
  H       3.08696       -2.60100       -0.54185
  H       4.19212       -1.23910       -0.53842
  C       2.64191        0.59438        1.74686
  H       2.84564        1.58957        2.17379
  H       1.69705        0.23857        2.18839
  C       3.50254       -1.75802        1.44522
  H       4.34058       -2.44779        1.63232
  H       2.61437       -2.19988        1.92883
  C       3.77752       -0.38484        2.07420
  H       4.73314        0.01202        1.68392
  H       3.89662       -0.47464        3.16531
  C       0.42728       -3.01042       -1.46245
  C       0.42250       -3.37370       -2.61929
  H       0.39503       -3.70863       -3.63643
     50
(4)-2
  C       4.26585       -0.53372       -0.97934
  O       5.49452       -0.98850       -1.01595
  C       3.93719       -0.10793        0.54732
  H       3.43775       -1.31000       -1.17269
  H       4.09154       -1.00212        1.16401
  H       4.64014        0.68083        0.84483
  C       3.95571        0.66528       -1.92000
  H       4.59342        1.52482       -1.65134
  H       4.21582        0.36325       -2.94470
  H       2.89586        0.98012       -1.91061
  C      -2.43720        0.71198       -0.18806
  C      -2.11248       -0.64465        0.46912
  N      -1.37579        1.68230        0.08585
  H      -3.35462        1.08654        0.30293
  C      -2.69920        0.56498       -1.69900
  N      -0.77905       -1.06450       -0.02073
  H      -2.06791       -0.50410        1.56782
  C      -3.23326       -1.64879        0.15394
  C       0.23711       -0.13832        0.26511
  C      -0.43998       -2.48943        0.05491
  C      -0.08618        1.25887        0.29680
  C       1.55008       -0.52826        0.51319
  C       0.98197        2.15593        0.54728
  C      -1.75829        3.09048        0.18095
  C       2.27242        1.70672        0.72326
  H       0.80920        3.22901        0.59292
  N       2.56756        0.37657        0.71008
  H       3.11358        2.38111        0.86964
  H       1.85271       -1.56707        0.59109
  C      -1.97270        3.55677        1.62735
  H      -2.68511        3.21398       -0.39972
  H      -1.00377        3.71245       -0.32702
  H      -1.05643        3.43019        2.22155
  H      -2.26066        4.61866        1.65535
  H      -2.77072        2.97127        2.10840
  H       0.49254       -2.64995       -0.50985
  H      -1.20818       -3.05914       -0.48667
  C      -0.31551       -3.01011        1.42227
  H      -3.01670       -2.61856        0.62706
  H      -4.14004       -1.27194        0.65779
  C      -3.52066       -1.79541       -1.34776
  H      -2.93092        1.55433       -2.12520
  H      -1.76637        0.21813       -2.17238
  C      -3.83427       -0.43034       -1.97632
  H      -4.35766       -2.49541       -1.49733
  H      -2.64732       -2.23176       -1.86219
  H      -4.77925       -0.04083       -1.55409
  C      -0.25293       -3.38487        2.57375
  H      -0.17559       -3.73124        3.58451
  H      -3.99249       -0.53027       -3.06149
     53
(4)-TS-1-3
  C       3.73874       -0.56598        0.55390
  O       4.96270       -1.05145        0.08808
  C       3.39656       -0.45688       -0.87892
  H       3.80023        0.42708        1.05028
  H       3.86851        0.34779       -1.43896
  H       3.19940       -1.38854       -1.40948
  C       2.92133       -1.54000        1.39584
  H       2.83450       -2.50699        0.87640
  H       3.42712       -1.71184        2.35825
  H       1.90828       -1.15065        1.59177
  C       6.52056        0.64645       -0.16953
  O       7.47379       -0.04130       -0.25167
  O       5.77604        1.56943       -0.13022
  C      -3.33382        0.82108        0.24770
  C      -2.85743       -0.60499        0.58199
  N      -1.88419       -1.00117       -0.46355
  C      -0.78116       -0.12903       -0.55429
  C      -0.96532        1.26520       -0.25335
  N      -2.19277        1.73272        0.13865
  C       0.16371        2.10534       -0.38380
  C       1.38492        1.58492       -0.79309
  N       1.54963        0.28389       -1.07003
  C       0.49911       -0.54858       -0.92441
  C      -2.40575        3.12781        0.52808
  C      -1.96001        3.42063        1.96648
  C      -1.60767       -2.43632       -0.60153
  H      -3.93867        1.15998        1.10877
  H      -1.03610       -2.59002       -1.53091
  H      -2.56096       -2.95976       -0.75710
  H      -3.48042        3.33541        0.41238
  H      -1.89410        3.79135       -0.18729
  H      -0.88865        3.21184        2.09663
  H      -2.14140        4.47542        2.22264
  H      -2.51602        2.79288        2.67904
  H       0.09644        3.16859       -0.16001
  H       0.72416       -1.60185       -1.09112
  H       2.27226        2.21598       -0.88198
  H      -2.34895       -0.58729        1.56705
  C      -4.07670       -1.53828        0.67793
  H      -3.75737       -2.55740        0.94339
  H      -4.67291       -1.18568        1.53737
  C      -4.20202        0.84922       -1.02389
  H      -4.52592        1.88393       -1.22056
  H      -3.56775        0.54032       -1.87059
  C      -4.95605       -1.52063       -0.58096
  H      -5.82519       -2.18102       -0.43422
  H      -4.39466       -1.92173       -1.44233
  C      -5.41087       -0.08961       -0.90181
  H      -6.07780        0.26965       -0.09632
  H      -6.00122       -0.06876       -1.83125
  C      -0.89402       -3.02164        0.54010
  C      -0.30065       -3.42529        1.51714
  H       0.24768       -3.79068        2.36186
     53
(4)-3
  C       3.94058        1.18714        0.26248
  O       4.88101        0.19400       -0.12041
  C       3.04626        1.63649       -0.95511
  H       4.57701        2.05927        0.49324
  H       3.29421        2.66160       -1.26143
  H       3.24983        0.95658       -1.79099
  C       3.17257        0.83127        1.54221
  H       2.60706       -0.10183        1.42484
  H       3.90484        0.68533        2.34827
  H       2.48083        1.63643        1.84175
  C       4.42246       -1.16947       -0.51880
  O       3.17306       -1.29309       -0.71301
  O       5.35205       -1.95556       -0.62233
  C      -3.15432        0.03234        0.01781
  C      -2.19364       -1.00206        0.63136
  N      -0.95044       -1.00689       -0.17272
  C      -0.36799        0.25888       -0.31945
  C      -1.17330        1.44911       -0.21894
  N      -2.51945        1.35447       -0.03324
  C      -0.49970        2.69232       -0.32553
  C       0.85716        2.75402       -0.57585
  N       1.57805        1.61712       -0.72228
  C       0.98625        0.39908       -0.57990
  C      -3.37891        2.52948        0.13469
  C      -3.37813        3.06118        1.57282
  C      -0.02650       -2.13906        0.07420
  H      -4.01062        0.11616        0.71047
  H       0.83006       -2.09069       -0.61543
  H      -0.55502       -3.07079       -0.17133
  H      -4.39505        2.22973       -0.16222
  H      -3.07544        3.31108       -0.57987
  H      -2.36657        3.35899        1.88383
  H      -4.04031        3.93525        1.66289
  H      -3.73168        2.28806        2.27119
  H      -1.04165        3.62922       -0.21924
  H       1.73001       -0.42105       -0.64537
  H       1.39614        3.69545       -0.66798
  H      -1.95580       -0.69312        1.66904
  C      -2.89129       -2.37177        0.67533
  H      -2.23488       -3.11673        1.14762
  H      -3.75434       -2.26485        1.35520
  C      -3.66174       -0.40490       -1.36961
  H      -4.35792        0.35535       -1.75981
  H      -2.79736       -0.43642       -2.05239
  C      -3.38581       -2.83032       -0.70412
  H      -3.89078       -3.80464       -0.61439
  H      -2.52667       -2.97628       -1.38041
  C      -4.33362       -1.78485       -1.31079
  H      -5.25070       -1.72320       -0.69624
  H      -4.65221       -2.08794       -2.32035
  C       0.45610       -2.17903        1.45593
  C       0.79770       -2.16365        2.61878
  H       1.15616       -2.16384        3.62800
     53
(4)-TS-3-4
  C       3.80159        0.11510        0.58156
  O       5.15262        0.55399        0.72352
  C       3.39123        0.12887       -0.89487
  H       3.20675        0.86204        1.13224
  H       3.64979        0.99081       -1.50662
  H       3.14122       -0.79146       -1.41715
  C       3.59068       -1.26786        1.20608
  H       4.17534       -2.01373        0.64852
  H       3.93520       -1.25614        2.24929
  H       2.52713       -1.55743        1.19031
  C       5.99381        0.03609       -0.33487
  O       5.30123       -0.49261       -1.28517
  O       7.19817        0.17564       -0.20098
  C      -3.41733        0.61069        0.13334
  C      -2.79824       -0.72503        0.58653
  N      -1.69859       -1.04165       -0.35724
  C      -0.70778       -0.04581       -0.39962
  C      -1.08493        1.32736       -0.18527
  N      -2.38979        1.65396        0.05804
  C      -0.05551        2.29595       -0.25295
  C       1.25237        1.91737       -0.51780
  N       1.58904        0.63449       -0.70560
  C       0.64087       -0.31973       -0.63348
  C      -2.80951        3.02603        0.35727
  C      -2.57331        3.41300        1.82212
  C      -1.24306       -2.43650       -0.41487
  H      -4.12627        0.91361        0.92551
  H      -0.59544       -2.55239       -1.29891
  H      -2.11378       -3.07759       -0.60823
  H      -3.87955        3.09666        0.10972
  H      -2.29846        3.72223       -0.32563
  H      -1.50797        3.33878        2.08294
  H      -2.90488        4.44533        2.00870
  H      -3.13368        2.74626        2.49474
  H      -0.27028        3.35132       -0.09581
  H       1.00717       -1.33904       -0.75159
  H       2.06402        2.64651       -0.56622
  H      -2.37744       -0.59445        1.60362
  C      -3.89551       -1.80029        0.64585
  H      -3.47304       -2.75720        0.98755
  H      -4.59361       -1.48855        1.44171
  C      -4.17741        0.46687       -1.19830
  H      -4.60571        1.44218       -1.47982
  H      -3.44756        0.19550       -1.97814
  C      -4.67137       -1.95210       -0.67119
  H      -5.46163       -2.70928       -0.54945
  H      -4.00082       -2.31921       -1.46716
  C      -5.27077       -0.60671       -1.10556
  H      -6.03625       -0.29293       -0.37222
  H      -5.78526       -0.70576       -2.07396
  C      -0.54642       -2.89131        0.79460
  C       0.02140       -3.19769        1.82092
  H       0.53936       -3.48564        2.71373
     53
(4)-4
  C       3.23445        0.92588        0.25940
  O       4.43857        0.74198        1.07716
  C       3.39346       -0.18987       -0.78003
  H       3.30061        1.92471       -0.19132
  H       3.95056        0.13326       -1.67162
  H       2.44211       -0.64441       -1.07263
  C       1.99679        0.78555        1.12991
  H       1.90756       -0.24290        1.51194
  H       2.04308        1.48063        1.97963
  H       1.10194        1.00903        0.53345
  C       4.85626       -0.55642        0.95259
  O       4.17775       -1.18527       -0.06498
  O       5.69293       -1.08150        1.63760
  C      -2.77270        0.31776        0.76220
  C      -1.86128       -0.91692        0.62861
  N      -1.45592       -1.01719       -0.79378
  C      -0.77773        0.13509       -1.25367
  C      -1.11953        1.41180       -0.69631
  N      -2.09162        1.51535        0.27065
  C      -0.40118        2.52706       -1.17842
  C       0.58757        2.35896       -2.14787
  N       0.92184        1.17339       -2.67771
  C       0.23913        0.10355       -2.22053
  C      -2.37655        2.77690        0.95105
  C      -1.36806        3.09164        2.06472
  C      -0.92127       -2.31350       -1.22727
  H      -2.94648        0.46168        1.84481
  H      -0.83687       -2.30547       -2.32515
  H      -1.66436       -3.09023       -0.99900
  H      -3.39356        2.70051        1.36598
  H      -2.41522        3.59286        0.21212
  H      -0.34903        3.16291        1.65812
  H      -1.61279        4.04341        2.56032
  H      -1.37238        2.29595        2.82511
  H      -0.59643        3.52564       -0.78896
  H       0.54681       -0.85057       -2.65359
  H       1.14507        3.22803       -2.51102
  H      -0.96060       -0.75779        1.25623
  C      -2.60784       -2.15740        1.14907
  H      -1.96118       -3.04585        1.09100
  H      -2.77952       -1.99012        2.22651
  C      -4.12634        0.10742        0.05892
  H      -4.74651        1.00891        0.19001
  H      -3.93072        0.00060       -1.02025
  C      -3.95953       -2.38267        0.45585
  H      -4.45639       -3.26496        0.88952
  H      -3.80317       -2.59916       -0.61478
  C      -4.84966       -1.13851        0.59000
  H      -5.10800       -0.98957        1.65489
  H      -5.80070       -1.28244        0.05338
  C       0.37016       -2.66418       -0.61918
  C       1.43086       -2.88281       -0.07202
  H       2.40001       -3.04306        0.36093
     43
(4)-5
  C       -2.314517000      0.693262000      0.018541000
  C       -1.812705000     -0.656659000      0.565700000
  N       -0.634140000     -1.048975000     -0.239726000
  C        0.410540000     -0.095996000     -0.189414000
  C        0.074741000      1.292630000     -0.061850000
  N       -1.241342000      1.686406000      0.031821000
  C        1.147124000      2.210707000     -0.051282000
  C        2.458371000      1.755996000     -0.176579000
  N        2.778365000      0.460359000     -0.279782000
  C        1.769321000     -0.430552000     -0.264227000
  C       -1.618358000      3.077995000      0.271943000
  C       -1.490500000      3.486032000      1.746193000
  C       -0.247878000     -2.462569000     -0.196515000
  H       -3.094426000      1.044046000      0.720299000
  H        0.541362000     -2.628978000     -0.945854000
  H       -1.102818000     -3.067266000     -0.531940000
  H       -2.658980000      3.197171000     -0.067705000
  H       -1.016366000      3.739500000     -0.371613000
  H       -0.457095000      3.354679000      2.097237000
  H       -1.775569000      4.539902000      1.887598000
  H       -2.144301000      2.865210000      2.377677000
  H        0.964616000      3.280032000      0.049201000
  H        2.088988000     -1.473560000     -0.306412000
  H        3.295338000      2.460332000     -0.182432000
  H       -1.505014000     -0.515405000      1.622053000
  C       -2.960860000     -1.680139000      0.526545000
  H       -2.625060000     -2.645473000      0.934738000
  H       -3.729719000     -1.314860000      1.229322000
  C       -2.933286000      0.544767000     -1.384936000
  H       -3.282248000      1.530561000     -1.732870000
  H       -2.134083000      0.221020000     -2.071056000
  C       -3.591495000     -1.835311000     -0.865887000
  H       -4.422962000     -2.556450000     -0.818792000
  H       -2.850758000     -2.248678000     -1.571735000
  C       -4.078098000     -0.477722000     -1.392733000
  H       -4.904341000     -0.113832000     -0.753962000
  H       -4.488573000     -0.579940000     -2.409837000
  C        0.192964000     -2.931555000      1.124104000
  C        0.510958000     -3.258381000      2.247783000
  H        0.819150000     -3.556778000      3.229118000
  C        5.165676000     -0.368247000     -0.470584000
  O        4.857444000     -1.501913000     -0.545326000
  O        5.651390000      0.701748000     -0.410928000
     53
(4)-TS-1-6
  C       3.18664        1.50155        0.44222
  O       3.59396        0.37828        0.94291
  O       3.78052        2.48736        0.04228
  C       4.31237       -1.39017       -0.86728
  O       5.50511       -1.90339       -1.23771
  C       4.82560       -0.40314        0.17311
  H       3.60135       -2.11637       -0.35865
  H       5.30667       -0.89880        1.01823
  H       5.43687        0.39319       -0.26579
  C       3.52247       -0.70955       -2.00809
  H       4.10014        0.12953       -2.42717
  H       3.36682       -1.44982       -2.80732
  H       2.52918       -0.34396       -1.68202
  C      -3.16365        0.12742       -0.24714
  C      -2.44117       -0.89499        0.64952
  N      -1.04657       -0.99999        0.16042
  C      -0.36160        0.22095        0.17869
  C      -1.09268        1.44133       -0.06918
  N      -2.44050        1.40601       -0.26001
  C      -0.34054        2.64349       -0.12391
  C       1.02718        2.64254        0.03844
  N       1.68425        1.48746        0.31993
  C       0.99967        0.30406        0.41505
  C      -3.23834        2.62414       -0.44280
  C      -3.55739        3.32369        0.88346
  C      -0.28343       -2.20565        0.51658
  H      -4.14593        0.32282        0.21985
  H       0.65685       -2.20517       -0.05998
  H      -0.84104       -3.08381        0.16313
  H      -4.16695        2.32549       -0.95114
  H      -2.72018        3.30231       -1.13841
  H      -2.63688        3.62382        1.40385
  H      -4.16534        4.22357        0.70786
  H      -4.12021        2.65282        1.54958
  H      -0.82770        3.59534       -0.32332
  H       1.62516       -0.54386        0.67654
  H       1.65636        3.52642       -0.04958
  H      -2.43269       -0.51366        1.69017
  C      -3.20926       -2.22663        0.62783
  H      -2.70640       -2.96237        1.27320
  H      -4.18358       -2.03081        1.10783
  C      -3.37615       -0.41203       -1.67432
  H      -3.89402        0.34872       -2.28015
  H      -2.38428       -0.57020       -2.12782
  C      -3.45065       -2.77386       -0.78733
  H      -4.04329       -3.69994       -0.72775
  H      -2.49188       -3.04361       -1.26238
  C      -4.16279       -1.72983       -1.65889
  H      -5.17846       -1.54990       -1.26075
  H      -4.28918       -2.10345       -2.68673
  C      -0.00853       -2.33272        1.95149
  C       0.17293       -2.38877        3.14860
  H       0.36751       -2.45174        4.20028
     53
(4)-6
  C       3.11370        1.50651        0.32525
  O       3.54743        0.36625        0.82163
  O       3.72379        2.49230       -0.04790
  C       4.63673       -1.33664       -0.70114
  O       5.87330       -1.74037       -1.02217
  C       4.86568       -0.18589        0.32228
  H       3.99532       -2.10815       -0.16440
  H       5.36088       -0.57050        1.21899
  H       5.43859        0.63232       -0.13278
  C       3.80275       -0.83240       -1.90907
  H       4.28538        0.04299       -2.37331
  H       3.76661       -1.63773       -2.65733
  H       2.76001       -0.57393       -1.63434
  C      -3.22496        0.12182       -0.21510
  C      -2.47603       -0.92218        0.63345
  N      -1.09670       -1.01748        0.09927
  C      -0.40740        0.20239        0.12291
  C      -1.14738        1.42849       -0.06849
  N      -2.50316        1.39937       -0.21642
  C      -0.39633        2.63183       -0.11570
  C       0.97308        2.63456        0.00388
  N       1.64878        1.46762        0.22936
  C       0.96145        0.27384        0.30806
  C      -3.30409        2.62100       -0.34638
  C      -3.58497        3.28977        1.00461
  C      -0.32850       -2.23204        0.40882
  H      -4.19329        0.30321        0.28574
  H       0.59160       -2.22514       -0.19830
  H      -0.90105       -3.10152        0.05778
  H      -4.24729        2.33507       -0.83510
  H      -2.80604        3.31623       -1.04011
  H      -2.65007        3.57993        1.50471
  H      -4.19911        4.19222        0.86774
  H      -4.12682        2.60258        1.67151
  H      -0.89033        3.58838       -0.27144
  H       1.58798       -0.58381        0.52669
  H       1.59367        3.52479       -0.07148
  H      -2.43524       -0.56652        1.68235
  C      -3.24678       -2.25237        0.60211
  H      -2.72695       -3.00448        1.21439
  H      -4.20610       -2.06732        1.11534
  C      -3.48068       -0.38206       -1.64839
  H      -4.01679        0.39356       -2.21839
  H      -2.50320       -0.52761       -2.13603
  C      -3.53014       -2.76491       -0.81831
  H      -4.12099       -3.69249       -0.76416
  H      -2.58553       -3.02214       -1.32743
  C      -4.26700       -1.70002       -1.64275
  H      -5.27032       -1.53020       -1.21037
  H      -4.42403       -2.04836       -2.67526
  C      -0.00719       -2.38909        1.83118
  C       0.21211       -2.47577        3.02008
  H       0.44008       -2.56435        4.06317
     53
(4)-TS-6-4
  C       3.19744        1.58555       -0.34740
  O       3.79236        0.77344        0.52857
  O       3.68219        2.37983       -1.12211
  C       4.15516       -1.33957       -0.59873
  O       3.04392       -0.98158       -1.32028
  C       4.86191       -0.05819       -0.04319
  H       4.94328       -1.82593       -1.23445
  H       5.56025       -0.24959        0.78379
  H       5.35541        0.51080       -0.84396
  C       3.83664       -2.30556        0.56588
  H       3.32424       -3.19318        0.16585
  H       4.74273       -2.64012        1.10197
  H       3.15853       -1.82331        1.28726
  C      -3.08669        0.13282       -0.01677
  C      -2.22066       -1.00449        0.55851
  N      -0.91074       -0.96242       -0.12436
  C      -0.26578        0.27906       -0.02852
  C      -1.04277        1.48678        0.07215
  N      -2.40333        1.42614        0.12059
  C      -0.33297        2.71889        0.07559
  C       1.03926        2.74995       -0.04735
  N       1.73052        1.58395       -0.10356
  C       1.11552        0.36615       -0.07169
  C      -3.24107        2.61987        0.27256
  C      -3.33762        3.08738        1.72944
  C      -0.05502       -2.16238       -0.01485
  H      -3.99687        0.18524        0.60763
  H       0.86354       -2.01553       -0.61337
  H      -0.58567       -3.00617       -0.47972
  H      -4.23883        2.36454       -0.11375
  H      -2.86289        3.42308       -0.37976
  H      -2.34425        3.33297        2.13119
  H      -3.97481        3.98100        1.80816
  H      -3.77121        2.29723        2.36033
  H      -0.86209        3.66638        0.14823
  H       1.86571       -0.45250       -0.37164
  H       1.62444        3.66611       -0.10244
  H      -2.07588       -0.82560        1.64335
  C      -2.95789       -2.34245        0.38240
  H      -2.35890       -3.15952        0.81018
  H      -3.86879       -2.28532        1.00369
  C      -3.48529       -0.13445       -1.48109
  H      -4.11113        0.69539       -1.84807
  H      -2.56370       -0.14060       -2.08523
  C      -3.35741       -2.62361       -1.07264
  H      -3.90257       -3.57879       -1.13034
  H      -2.45478       -2.73307       -1.69734
  C      -4.21508       -1.47711       -1.62745
  H      -5.17475       -1.43884       -1.07918
  H      -4.46392       -1.65394       -2.68551
  C       0.28577       -2.49244        1.37123
  C       0.50109       -2.72985        2.54087
  H       0.74276       -2.94609        3.56138
     17
Phenyl epoxide
  C       1.60315       -0.58579       -0.20230
  O       2.50240        0.47693       -0.60178
  C       2.58470       -0.01389        0.75075
  H       1.84425       -1.56166       -0.64462
  H       3.49552       -0.57301        0.99738
  H       2.21829        0.67375        1.52280
  C       0.14830       -0.26672       -0.11741
  C      -0.79101       -1.30822       -0.05746
  C      -0.29904        1.06356       -0.07955
  C      -2.15608       -1.02560        0.05440
  C      -1.66353        1.34457        0.02890
  C      -2.59605        0.30213        0.10028
  H      -0.45104       -2.34680       -0.10189
  H       0.43401        1.86932       -0.15897
  H      -2.87809       -1.84390        0.10021
  H      -2.00257        2.38274        0.05133
  H      -3.66221        0.52391        0.18230
     28
Ph-Pyr-1
  C       1.69356        1.30008        0.77100
  O       2.74223        1.94692        0.00572
  C       1.38552        2.40696       -0.16421
  H       1.71549        1.53680        1.84316
  H       1.17384        3.40588        0.23737
  H       0.90451        2.16053       -1.11697
  C      -2.70422       -0.41293        0.68572
  C      -2.20579       -0.92913       -0.51228
  C      -1.59965       -0.05123       -1.41677
  N      -1.47554        1.27105       -1.20508
  C      -1.95917        1.75074       -0.04559
  C      -2.57702        0.95754        0.92734
  H      -3.17520       -1.06799        1.42175
  H      -2.26111       -1.99472       -0.73750
  H      -1.18253       -0.42669       -2.35522
  H      -1.84245        2.82801        0.11060
  H      -2.94807        1.40773        1.85024
  C       1.38241       -0.12106        0.44586
  C       0.75354       -0.93505        1.39941
  C       1.70988       -0.66500       -0.80705
  C       0.45118       -2.26858        1.10642
  C       1.40887       -1.99723       -1.09903
  C       0.77785       -2.80434       -0.14363
  H       0.49901       -0.52071        2.37862
  H       2.22227       -0.03598       -1.53789
  H      -0.03949       -2.89132        1.85781
  H       1.67445       -2.41110       -2.07449
  H       0.54840       -3.84773       -0.37090
     28
Ph-Pyr-TS-1-2
  C       0.73937        1.78192        0.61018
  O       1.47091        2.87274        0.23494
  C      -0.19967        2.14336       -0.50439
  H       0.23494        1.84386        1.60786
  H      -0.81934        3.02527       -0.34153
  H       0.21166        2.01666       -1.50571
  C      -2.85269       -1.53383        0.07414
  C      -1.88720       -1.51913       -0.93642
  C      -1.26804       -0.31345       -1.25948
  N      -1.58801        0.84539       -0.64738
  C      -2.51171        0.83270        0.33709
  C      -3.16611       -0.33418        0.72442
  H      -3.34497       -2.46492        0.35968
  H      -1.59691       -2.43052       -1.45972
  H      -0.47625       -0.25537       -2.00879
  H      -2.71038        1.79451        0.81530
  H      -3.90964       -0.29901        1.52198
  C       1.36022        0.40046        0.45552
  C       2.44090        0.22303       -0.41983
  C       0.82699       -0.71408        1.11872
  C       2.96893       -1.05296       -0.64109
  C       1.35037       -1.99267        0.89770
  C       2.42116       -2.16590        0.01192
  H       2.85624        1.11328       -0.89960
  H      -0.01127       -0.57612        1.80951
  H       3.81544       -1.18270       -1.32018
  H       0.92663       -2.85447        1.41955
  H       2.83756       -3.16177       -0.15710
     36
Ph-DMAP-1
  C       2.55651        0.03648       -1.00899
  O       3.91853        0.17245       -0.52285
  C       3.17498       -1.01342       -0.17005
  H       2.48738       -0.15715       -2.08767
  H       3.51294       -1.94646       -0.63568
  H       2.86483       -1.09656        0.87569
  C      -1.60648       -0.97878        0.12608
  C      -1.08383       -0.94710        1.44332
  C       0.02061       -1.73249        1.75766
  N       0.65611       -2.55620        0.90112
  C       0.15170       -2.58316       -0.34713
  C      -0.94065       -1.83916       -0.78454
  H      -1.51047       -0.30275        2.21037
  H       0.42970       -1.69472        2.77284
  H       0.66270       -3.24653       -1.05308
  H      -1.26247       -1.93190       -1.82115
  N      -2.68522       -0.21462       -0.24760
  C      -3.13381       -0.21857       -1.63159
  H      -2.32659        0.09599       -2.31699
  H      -3.48732       -1.21605       -1.94834
  H      -3.96576        0.48659       -1.74255
  C      -3.35607        0.62626        0.73414
  H      -3.78167        0.02661        1.55781
  H      -2.66365        1.37148        1.16239
  H      -4.17650        1.16444        0.24522
  C       1.53824        0.98364       -0.47504
  C       1.68267        1.56286        0.79627
  C       0.41154        1.30702       -1.24601
  C       0.71227        2.43698        1.28876
  C      -0.55751        2.18746       -0.75655
  C      -0.41198        2.75312        0.51458
  H       2.57666        1.33943        1.38226
  H       0.29610        0.86483       -2.23923
  H       0.83776        2.88512        2.27706
  H      -1.42720        2.43363       -1.36982
  H      -1.15996        3.45336        0.89361
     36
Ph-DMAP-TS-1-2
  C      -2.62836       -0.70487        0.76872
  O      -3.97617       -0.72597        0.53798
  C      -2.48929       -1.64527       -0.38868
  H      -2.28785       -1.18172        1.72357
  H      -2.77063       -2.68262       -0.20633
  H      -2.78124       -1.23035       -1.35281
  C       1.93056       -0.72780       -0.32139
  C       1.11033       -0.28674       -1.39418
  C      -0.13073       -0.86049       -1.58651
  N      -0.62376       -1.86189       -0.81941
  C       0.17367       -2.32979        0.16615
  C       1.43322       -1.82099        0.43897
  H       1.40478        0.53795       -2.03950
  H      -0.79878       -0.48157       -2.36237
  H      -0.24901       -3.13034        0.77780
  H       1.99662       -2.24198        1.26983
  N       3.11595       -0.10995       -0.02274
  C       3.88422       -0.52996        1.14471
  H       3.34091       -0.34447        2.08960
  H       4.13222       -1.60183        1.08884
  H       4.82743        0.02761        1.17174
  C       3.45933        1.14673       -0.68557
  H       3.62221        0.99935       -1.76589
  H       2.66667        1.90294       -0.54679
  H       4.39016        1.53416       -0.25623
  C      -1.86046        0.60007        0.58855
  C      -2.27073        1.52261       -0.38549
  C      -0.69121        0.85849        1.31683
  C      -1.50554        2.66151       -0.65286
  C       0.07779        1.99770        1.05540
  C      -0.32132        2.89810        0.06028
  H      -3.20842        1.32565       -0.91258
  H      -0.37513        0.14711        2.08554
  H      -1.83370        3.37409       -1.41398
  H       0.98715        2.18723        1.63257
  H       0.27174        3.79372       -0.14126
     57
Ph-(4)-1
  C      -2.81909        1.62778       -1.42896
  O      -4.11636        2.27662       -1.39691
  C      -3.15520        2.60908       -0.37213
  H      -2.17213        1.97017       -2.24813
  H      -2.73913        3.62294       -0.42972
  H      -3.36381        2.23537        0.63567
  C       2.20831       -1.22630       -0.12689
  C       2.60271        0.22868        0.19389
  N       1.40120        1.06684       -0.03787
  C       0.34079        0.71462        0.83418
  C       0.16292       -0.66874        1.14877
  N       1.01492       -1.61689        0.62651
  C      -0.93793       -0.99421        1.96555
  C      -1.78955        0.01118        2.41906
  N      -1.61582        1.31543        2.16310
  C      -0.55188        1.63465        1.39847
  C       0.86571       -3.03451        0.94458
  C       1.45601       -3.41572        2.30916
  C       1.62084        2.49750       -0.26687
  H       3.04513       -1.86270        0.22216
  H       0.65242        2.95008       -0.53361
  H       2.25800        2.61520       -1.15592
  H       1.36383       -3.60404        0.14409
  H      -0.20095       -3.30238        0.88318
  H       0.96675       -2.85358        3.11718
  H       1.32606       -4.49130        2.50486
  H       2.53274       -3.18927        2.34359
  H      -1.15617       -2.02910        2.22426
  H      -0.41312        2.70435        1.22747
  H      -2.65923       -0.25148        3.02909
  H       2.88298        0.28952        1.26544
  C       3.82869        0.63127       -0.64282
  H       4.11643        1.66905       -0.41636
  H       4.66754        0.00914       -0.28518
  C       2.01991       -1.44170       -1.64122
  H       1.74276       -2.49142       -1.82941
  H       1.17096       -0.81855       -1.96070
  C       3.65347        0.40339       -2.15134
  H       4.58210        0.67611       -2.67773
  H       2.86053        1.06211       -2.54637
  C       3.27459       -1.05687       -2.43433
  H       4.11472       -1.71586       -2.14665
  H       3.10593       -1.21397       -3.51154
  C       2.22513        3.21861        0.86237
  C       2.75826        3.74212        1.81771
  H       3.20747        4.22127        2.66370
  C      -2.77556        0.16133       -1.16828
  C      -1.70063       -0.59831       -1.65120
  C      -3.79214       -0.47950       -0.44157
  C      -1.63615       -1.97400       -1.41331
  C      -3.72740       -1.85302       -0.20104
  C      -2.64867       -2.60525       -0.68395
  H      -0.90439       -0.10167       -2.21184
  H      -4.64016        0.10935       -0.08638
  H      -0.78870       -2.54934       -1.79031
  H      -4.52407       -2.34180        0.36433
  H      -2.60474       -3.68146       -0.50083
     57
Ph-(4)-TS-1-2
  C       3.24945        1.62869        0.97492
  O       4.49584        2.17748        1.11762
  C       3.24999        2.18649       -0.41297
  H       2.43930        2.08671        1.59993
  H       3.08049        3.25912       -0.50681
  H       3.98878        1.75159       -1.08499
  C      -2.37400       -1.24539       -0.07539
  C      -2.80468        0.22786       -0.21713
  N      -1.65037        1.05943        0.19236
  C      -0.48544        0.81636       -0.56155
  C      -0.27165       -0.49535       -1.10575
  N      -1.17291       -1.49989       -0.86904
  C       0.91852       -0.70192       -1.83544
  C       1.87717        0.29492       -1.90159
  N       1.69710        1.51343       -1.36000
  C       0.51753        1.76848       -0.74637
  C      -0.94756       -2.86685       -1.33971
  C      -1.37515       -3.07422       -2.79807
  C      -1.91933        2.44368        0.59031
  H      -3.18752       -1.85754       -0.50770
  H      -1.01389        2.84986        1.06820
  H      -2.68324        2.43673        1.38032
  H      -1.52056       -3.53626       -0.67988
  H       0.11218       -3.12894       -1.18816
  H      -0.81868       -2.40685       -3.47140
  H      -1.19450       -4.11342       -3.11242
  H      -2.44739       -2.85858       -2.92031
  H       1.13844       -1.66718       -2.28628
  H       0.41817        2.78033       -0.35480
  H       2.84471        0.11039       -2.37162
  H      -3.04322        0.42746       -1.28134
  C      -4.07197        0.47044        0.62001
  H      -4.40526        1.51393        0.51221
  H      -4.86888       -0.14095        0.16261
  C      -2.18259       -1.63312        1.40343
  H      -1.86718       -2.68675        1.46843
  H      -1.35950       -1.02224        1.80765
  C      -3.91665        0.06789        2.09453
  H      -4.86987        0.22509        2.62354
  H      -3.17011        0.71313        2.58850
  C      -3.46475       -1.39485        2.21295
  H      -4.26700       -2.05646        1.83692
  H      -3.30218       -1.66589        3.26786
  C      -2.35808        3.31411       -0.50804
  C      -2.74438        3.97180       -1.45060
  H      -3.07003        4.57012       -2.27725
  C       3.09422        0.11269        1.02816
  C       1.90276       -0.48280        1.46479
  C       4.12627       -0.70863        0.54973
  C       1.72452       -1.86855        1.38766
  C       3.95348       -2.09321        0.46813
  C       2.74551       -2.67761        0.87587
  H       1.09837        0.15244        1.84812
  H       5.06460       -0.22980        0.25616
  H       0.78617       -2.31811        1.72216
  H       4.76309       -2.72328        0.09067
  H       2.61224       -3.76088        0.81821
     44
Ph-DBU-1
  C      -2.12789        2.07024       -1.44726
  C      -1.32536        2.30292       -0.15847
  C      -1.89138        1.60255        1.09803
  C      -2.27170        0.59971       -1.86453
  C      -1.50135        0.13991        1.19533
  C      -2.95469       -0.27455       -0.79583
  N      -2.07914       -0.73142        0.28463
  H      -3.13990        2.49759       -1.31656
  H      -0.28496        1.96954       -0.30035
  H      -2.98879        1.72259        1.13383
  H      -1.28381        0.16453       -2.08795
  H      -3.36144       -1.18282       -1.26544
  H      -1.66039        2.63765       -2.27024
  H      -1.28216        3.38743        0.03544
  H      -1.48563        2.07144        2.00391
  H      -2.86534        0.54882       -2.79373
  H      -3.81982        0.26487       -0.37134
  C      -1.50498       -2.07626        0.16543
  N      -0.62665       -0.17490        2.10098
  C      -0.18910       -1.56428        2.21990
  C      -1.11872       -2.58617        1.55336
  H       0.82230       -1.64208        1.78209
  H      -0.07638       -1.79247        3.29307
  H      -0.63067       -3.57072        1.47532
  H      -2.03396       -2.71221        2.15465
  H      -0.61912       -2.05924       -0.49789
  H      -2.25909       -2.73206       -0.29773
  C       2.40961        1.68148        0.11564
  H       2.59093        2.53571       -0.55126
  C       1.84202        1.97031        1.45608
  H       1.62634        3.01311        1.72131
  H       1.21921        1.20423        1.93833
  O       3.24695        1.66094        1.29080
  C       2.16141        0.38256       -0.57652
  C       1.52631        0.36577       -1.82879
  C       2.55841       -0.83237        0.00280
  C       1.27943       -0.84429       -2.48423
  C       2.31689       -2.04179       -0.65496
  C       1.67280       -2.05364       -1.89829
  H       1.22674        1.30842       -2.29549
  H       3.07301       -0.80720        0.96539
  H       0.78518       -0.84361       -3.45840
  H       2.63467       -2.98054       -0.19559
  H       1.48782       -2.99876       -2.41319
     44
Ph-DBU-TS-1-2
  C      -3.30886       -0.95854        1.66253
  C      -2.27750       -1.78573        0.88544
  C      -2.16953       -1.44695       -0.61779
  C      -3.06603        0.55528        1.63025
  C      -1.35941       -0.21361       -0.95741
  C      -3.09046        1.14920        0.21054
  N      -1.83993        1.00306       -0.54672
  H      -4.31465       -1.15975        1.24866
  H      -1.28198       -1.68253        1.34649
  H      -3.18277       -1.33767       -1.04480
  H      -2.09972        0.80532        2.10073
  H      -3.28262        2.22941        0.26737
  H      -3.33189       -1.30284        2.70936
  H      -2.54056       -2.85192        0.97231
  H      -1.69995       -2.28140       -1.15102
  H      -3.84776        1.05715        2.22504
  H      -3.93068        0.71477       -0.36105
  C      -1.04401        2.21478       -0.80191
  N      -0.25320       -0.37556       -1.64304
  C       0.54011        0.78294       -2.06195
  C      -0.28788        2.06397       -2.11992
  H       1.38351        0.90813       -1.36253
  H       0.97226        0.54951       -3.04847
  H       0.36404        2.93474       -2.28456
  H      -1.00891        2.01927       -2.95234
  H      -0.33317        2.37841        0.02768
  H      -1.73231        3.07194       -0.83948
  C       1.45857       -1.94166        0.11960
  H       0.65042       -2.27846        0.81561
  C       0.98660       -1.87595       -1.29848
  H       0.37522       -2.70857       -1.64204
  H       1.72811       -1.50483       -2.00454
  O       2.33232       -2.91149       -0.28660
  C       2.02404       -0.62483        0.63774
  C       1.22775        0.27936        1.35696
  C       3.34391       -0.26976        0.32685
  C       1.72672        1.53223        1.72971
  C       3.84776        0.98160        0.69808
  C       3.03889        1.89102        1.39267
  H       0.20153        0.00239        1.61563
  H       3.95028       -1.00655       -0.20671
  H       1.09926        2.22641        2.29582
  H       4.87790        1.25004        0.45019
  H       3.43387        2.86639        1.68624
     40
Ph-TBD-1
  C       2.84449       -0.42454        1.93802
  C       1.59089        0.44171        1.85326
  C       2.81230       -1.45590        0.80247
  H       0.68720       -0.16058        2.07635
  H       2.05405       -2.23293        1.03305
  N       1.49092        1.04037        0.52227
  N       2.52228       -0.87911       -0.50441
  C       1.90722        0.26252       -0.55640
  H       2.90072       -0.91569        2.92260
  C       0.44365        2.05733        0.37309
  N       1.71857        0.82955       -1.82021
  C       0.58872        1.71802       -2.08512
  C       0.53714        2.76564       -0.97596
  H       1.95918        0.15479       -2.54373
  H       3.77759       -1.98646        0.74283
  H       3.73374        0.21810        1.83094
  H       1.62386        1.26341        2.58820
  H       0.56111        2.78120        1.19699
  H      -0.55531        1.59630        0.48453
  H       1.44599        3.38671       -1.01682
  H      -0.33815        3.42031       -1.10516
  H      -0.37822        1.17371       -2.11648
  H       0.74230        2.18995       -3.06725
  C      -1.00063       -2.22736       -0.13498
  C      -0.08549       -2.26986       -1.29694
  O      -1.36706       -2.93408       -1.34905
  H       0.00527       -1.37376       -1.91982
  H       0.79992       -2.91166       -1.27108
  H      -0.76777       -2.88607        0.71223
  C      -1.79116       -1.01311        0.21258
  C      -1.95099       -0.63937        1.55603
  C      -2.39533       -0.23042       -0.78621
  C      -2.67999        0.50555        1.89722
  C      -3.12202        0.91332       -0.44723
  C      -3.26456        1.28811        0.89589
  H      -1.50881       -1.25736        2.34221
  H      -2.31446       -0.54768       -1.82823
  H      -2.79574        0.78274        2.94716
  H      -3.58752        1.51183       -1.23337
  H      -3.83627        2.18025        1.15945
     40
Ph-TBD-TS-1-2
  C      -3.16962        1.33292        0.85901
  C      -2.69736       -0.06661        1.24316
  C      -1.97026        2.13586        0.35425
  H      -2.02314       -0.02119        2.12190
  H      -1.29692        2.37311        1.20063
  N      -2.01569       -0.69059        0.10857
  N      -1.21961        1.42476       -0.67543
  C      -1.25924        0.10877       -0.72492
  H      -3.63170        1.82800        1.72660
  C      -1.76426       -2.13143        0.22934
  N      -0.57408       -0.51655       -1.74407
  C      -0.13939       -1.91149       -1.63684
  C      -1.30403       -2.73381       -1.09513
  H       0.06939        0.11256       -2.21509
  H      -2.29839        3.10110       -0.06437
  H      -3.93330        1.25520        0.06849
  H      -3.54861       -0.71105        1.51565
  H      -2.70027       -2.60525        0.56684
  H      -0.99643       -2.30656        1.00799
  H      -2.13334       -2.72938       -1.81998
  H      -0.99365       -3.77678       -0.93459
  H       0.73923       -2.00472       -0.97443
  H       0.14995       -2.25272       -2.64138
  C       1.47879        2.09286        0.20317
  C       0.55182        2.32727       -0.93851
  O       2.37972        2.84273       -0.51216
  H       0.83663        1.85325       -1.87573
  H       0.12073        3.32323       -1.02328
  H       1.11081        2.55483        1.15253
  C       1.82601        0.63720        0.48824
  C       1.15120       -0.09316        1.47817
  C       2.85005        0.01179       -0.23610
  C       1.49572       -1.42285        1.74776
  C       3.19614       -1.31898        0.02691
  C       2.52323       -2.04083        1.02231
  H       0.36841        0.39817        2.06527
  H       3.38247        0.61546       -0.97616
  H       0.98167       -1.97188        2.54127
  H       4.00620       -1.79227       -0.53375
  H       2.80560       -3.07331        1.24043
