141
Molecule3_conf1
H         20.03492       10.15387       -3.16255
H         22.27258       11.20925       -3.03488
C         20.77658        9.75331       -2.47799
C         22.04630       10.35629       -2.40235
C         20.44396        8.65530       -1.68317
C         23.00957        9.87199       -1.51768
H         19.46036        8.20216       -1.74057
H         23.98501       10.34494       -1.45017
C         21.42011        8.16680       -0.80864
C         22.70084        8.77090       -0.70957
H         20.16872        6.85008        2.47827
C         19.65323        6.32452        1.68105
H         18.04092        5.66291        2.93409
C         18.45831        5.65771        1.93262
N         21.34757        7.10618        0.10252
C         23.43014        8.04448        0.30925
C         20.17986        6.35219        0.38243
C         24.72323        8.15548        0.83500
C         22.56267        7.03171        0.79282
H         25.39839        8.92521        0.47249
C         17.74952        5.02233        0.89670
C         16.41417        4.44616        1.11498
C         19.52832        5.65568       -0.64382
C         18.32912        4.99452       -0.38486
C         25.12936        7.26374        1.82636
C         22.96584        6.12620        1.77873
C         24.25764        6.25930        2.28853
H         16.21880        3.47614        0.65892
H         19.95935        5.64970       -1.63962
H         26.12809        7.33967        2.24505
H         22.30081        5.34521        2.13112
H         17.81590        4.48015       -1.19284
H         24.59652        5.57001        3.05625
H         11.31223        2.88979        0.55737
H          8.62534        8.11220        1.10475
C          9.81323        5.35030        1.59006
C         11.82583        3.58854        1.20923
C          9.53992        8.02656        1.68588
C         11.11729        4.62549        1.85313
C         10.03691        6.76598        2.06372
H         13.73294        2.78281        0.61626
C         13.24832        3.52392        1.24655
C         10.29932        9.21359        1.89215
H          9.91562       10.13171        1.46021
C         11.89395        5.49632        2.63895
C         11.24535        6.76789        2.77522
C         14.00608        4.49029        1.93220
C         11.58135        9.17576        2.48103
C         13.27699        5.42504        2.68499
C         11.99021        7.92036        2.96503
C         12.84248       10.00466        2.34584
C         14.05181        6.61414        2.87871
C         13.42132        7.84068        3.00960
C         15.31689        6.47980        2.27727
C         13.98214        9.04039        2.54799
C         15.96792        7.67588        1.95158
C         15.32444        8.95839        2.08687
H         16.93705        7.67686        1.46884
C         16.05450       10.07666        1.60007
C         16.75707       10.97494        1.17090
H         16.33454       13.63969        1.17395
C         17.62152       11.98120        0.65724
C         17.27587       13.34724        0.72025
C         18.85103       11.61387        0.06860
C         18.13461       14.31575        0.20864
H         19.12688       10.56722        0.00464
H         17.86238       15.36449        0.25568
C         19.70714       12.58364       -0.44009
C         19.34854       13.93481       -0.37399
F         19.67311       16.12725       -1.23868
H         20.64392       12.28436       -0.89685
C         20.30254       14.97776       -0.88579
F         20.99381       14.54938       -1.97422
F         21.23363       15.31797        0.04956
C         15.39608        5.05408        1.76710
H         13.17335       13.38321        0.32448
H         14.03281       11.61997        1.79970
C         12.24701       13.38646        0.89309
C         13.00996       11.30391        1.99058
C         12.00030       12.34684        1.81286
C         10.80841       12.39999        2.56206
H         10.61298       11.63775        3.30822
H          8.27654       15.44590       -3.33649
H          9.51660       14.46131       -1.42434
C          8.13546       15.85328       -2.33969
C          8.84046       15.29538       -1.27255
H          6.71464       17.33985       -3.00255
C          7.24594       16.92765       -2.15023
H         11.53302       15.21045       -0.00939
C         11.32792       14.41257        0.69671
C          8.63775       15.84501       -0.00282
C         10.13183       14.43052        1.42756
C          7.03799       17.46010       -0.87880
N          9.18992       15.46850        1.22792
C          7.73377       16.91773        0.20841
H          6.34311       18.28152       -0.72961
C          8.64998       16.28990        2.22571
C          7.74235       17.20182        1.62816
C          8.92450       16.31987        3.59652
C          7.08354       18.14508        2.42604
H          6.38668       18.84878        1.97990
C          8.25549       17.26902        4.37010
C          7.33991       18.17098        3.79596
H          6.83512       18.89606        4.42690
C          9.88208       13.41909        2.36678
H          8.96019       13.43942        2.93872
H          9.63715       15.63609        4.04412
H          8.45012       17.31231        5.43765
H          8.35717       -0.32088       -5.38046
H          8.27299        0.93154       -3.23850
C          7.91632       -0.78708       -4.50422
H          7.09460        4.34929       -1.10988
H          7.94102        5.71136        0.75747
C          8.68469        4.94105        0.96083
C          7.87017       -0.07294       -3.30634
C          7.46005        3.45928       -0.60432
H          7.45732       -2.62323       -5.54629
C          7.40759       -2.09617       -4.59847
C          8.31714        3.59951        0.50575
H          6.40421        2.11201       -1.91611
C          7.07157        2.20514       -1.06572
C          7.29403       -0.70135       -2.19791
C          8.73785        2.42677        1.16361
C          7.52871        1.04848       -0.41946
C          6.84842       -2.72128       -3.48498
C          8.36073        1.16955        0.70322
N          7.14179       -0.23043       -0.88781
C          6.79029       -2.02552       -2.27138
H          9.36067        2.50522        2.04776
H          6.46619       -3.73570       -3.55355
H          8.70612        0.27400        1.20929
C          6.54414       -1.23886       -0.12113
C          6.31177       -2.36763       -0.94838
C          6.15922       -1.22268        1.22311
C          5.70193       -3.50680       -0.40914
H          6.31762       -0.34846        1.84472
H          5.51846       -4.37701       -1.03278
C          5.55345       -2.36983        1.73690
C          5.32974       -3.50433        0.93419
H          5.24624       -2.38330        2.77846
H          4.85748       -4.38131        1.36604


141
Molecule3_conf2
H         20.06672       10.81418       -1.58682
H         22.33827       11.74870       -1.32462
H          8.36860       -0.09963       -5.61270
H          7.42929       -2.37471       -5.89501
C         20.82322       10.23567       -1.06685
C         22.11564       10.77122       -0.91050
C          7.91074       -0.59823       -4.76342
C          7.37955       -1.89190       -4.92389
C         20.48704        8.98382       -0.55242
H         19.48511        8.58332       -0.66302
C          7.86562        0.05955       -3.53367
C          6.79820       -2.55825       -3.84625
H          8.28559        1.05221       -3.41467
C         23.09876       10.06230       -0.22174
H          6.39849       -3.56111       -3.96607
F         19.58806       15.31088       -2.23990
H         24.09232       10.48141       -0.09002
F         21.08504       13.73280       -2.22286
C          7.26748       -0.60963       -2.46135
C          6.74069       -1.91941       -2.60170
C         21.48347        8.27396        0.12449
C         22.78665        8.80365        0.30816
C         20.23075       14.43704       -1.41987
C         19.27970       13.52134       -0.70171
C         19.53724       13.12022        0.61079
H         20.03856        5.97054       -1.26380
C         18.17454       13.01116       -1.39184
H         20.38754       13.52758        1.14519
C         18.70320       12.19276        1.22815
H         17.89582        4.72129       -1.08892
C         19.59831        5.76582       -0.29329
C         17.33729       12.08661       -0.77599
C         17.60110       11.65012        0.53894
H         17.97475       13.33425       -2.40824
C         18.40048        5.06014       -0.18835
N          7.11081       -0.19793       -1.13218
C          6.24308       -2.31421       -1.30060
C          7.08227        2.24433       -1.19304
H         18.90865       11.86800        2.24195
H          6.41914        2.20327       -2.05085
C          7.51604        1.05052       -0.60067
C         16.78964       10.64688        1.14634
N         21.41042        7.02471        0.75230
C          7.48866        3.46820       -0.66967
H          5.41498       -4.30269       -1.48594
H         16.48367       11.68148       -1.30902
C         20.23685        6.23710        0.86089
H          7.14148        4.38750       -1.13405
C          5.60793       -3.46602       -0.82064
C         16.11162        9.78776        1.67821
C         23.52759        7.83403        1.08903
C          8.34286        1.10347        0.53096
F         21.00184       15.16144       -0.57941
C          6.48773       -1.22983       -0.41920
C          8.34063        3.54065        0.45075
C         17.81093        4.82736        1.06608
H         16.98191        7.40407        1.55716
C          8.73760        2.33066        1.05359
C         16.46945        4.22358        1.16743
C          8.72718        4.85244        0.97284
C         16.03203        7.40581        2.07764
C         15.40649        8.69289        2.25917
H          8.67000        0.17889        0.99527
H         10.06459        9.99574        1.72969
H         25.52927        8.59839        1.37907
C         10.42153        9.04538        2.11808
C          9.63387        7.88577        1.85673
H          8.72131        8.01712        1.28095
C         12.95474        9.78016        2.68623
H         16.29964        3.27617        0.65715
H          7.99637        5.64348        0.80548
C         22.64338        6.75548        1.35252
C         19.69463        5.95335        2.12066
C         15.43546        4.80650        1.81289
C         11.84318        3.43696        1.15997
C         13.26451        3.34650        1.19998
C         24.84002        7.78183        1.57428
C          9.85944        5.21176        1.62511
H         11.32123        2.78285        0.46952
C         14.09677        8.79401        2.80596
H         13.74077        2.63148        0.53424
C         15.37555        6.20966        2.38429
C         11.70130        8.93891        2.69209
C         10.10680        6.59810        2.17068
C         14.03468        4.26324        1.93710
C         11.14979        4.45005        1.85505
C         18.49625        5.25230        2.21816
H          9.35607        2.35612        1.94388
C          5.22308       -3.51953        0.51805
C         13.51201        7.56876        3.19237
C         14.11522        6.33793        2.99503
C         12.08258        7.66276        3.13005
C         11.31386        6.53854        2.88303
C         13.31994        5.17232        2.73469
C         11.93836        5.26477        2.68825
C          6.09068       -1.26956        0.92103
H         20.20109        6.31058        3.01150
H          4.73114       -4.40697        0.90417
C          5.45958       -2.42816        1.37511
H         18.05866        5.06385        3.19315
C         23.04620        5.63147        2.07933
C         25.24796        6.66846        2.30808
H          6.25936       -0.42848        1.58431
C         24.35801        5.60560        2.55443
H         26.26228        6.61672        2.69179
H         22.36413        4.80832        2.26418
H          5.14248       -2.48485        2.41225
H         24.69789        4.74528        3.12353
H         17.84759       15.22921        7.97585
H         19.57493       16.95568        7.55516
C         18.03627       15.56079        6.95904
C         19.01449       16.54418        6.72136
H         16.53286       14.25848        6.11382
C         17.29575       15.00264        5.91627
C         19.25900       17.00003        5.42706
H         12.95328       13.64618        1.70417
H         14.67273       15.38271        2.06630
C         17.56190       15.44823        4.61714
H         20.00077       17.77171        5.24231
C         14.80478       14.39060        2.48365
C         13.83794       13.41095        2.29034
C         18.52804       16.45591        4.36427
H         11.94372       11.56956        2.42287
C         15.95374       14.10360        3.23623
N         16.95882       15.08385        3.40471
C         13.97955       12.11966        2.83789
C         12.92448       11.13621        2.62035
C         18.50237       16.71779        2.94087
C         16.09159       12.83664        3.82075
C         15.11314       11.86755        3.63524
C         17.52377       15.85840        2.38001
H         19.97735       18.24461        2.53114
C         19.22231       17.58634        2.11111
H         16.97742       12.60920        4.40343
C         17.27324       15.83795        1.00462
C         18.95900       17.58816        0.74305
H         16.56201       15.14651        0.56839
C         17.99561       16.71846        0.20049
H         19.51152       18.25138        0.08507
H         17.82534       16.71422       -0.87096
H         15.23027       10.89885        4.10723


141
Molecule3_conf3
H         20.62441       -2.26808       -1.88669
H         19.74616       -4.54438       -2.31564
C         19.57631       -2.48113       -1.69804
C         19.07822       -3.77540       -1.93979
C         18.75209       -1.46356       -1.21585
C         17.73922       -4.07814       -1.69549
H         19.14214       -0.47034       -1.02129
H         17.35731       -5.07948       -1.87276
C         17.40822       -1.77237       -0.98563
C         16.89096       -3.07415       -1.21297
H         15.81552        0.14476        1.85471
C         16.11933        0.86738        1.10432
H         15.84986        2.56583        2.38589
C         16.13995        2.22601        1.39764
N         16.38408       -0.95892       -0.49002
C         15.49008       -3.04040       -0.84625
C         16.48779        0.41663       -0.17135
C         14.46062       -3.99021       -0.87502
C         15.21058       -1.72124       -0.40706
H         14.66096       -5.00440       -1.20895
C         16.52824        3.17239        0.42999
C         16.46183        4.61595        0.67328
C         16.94193        1.33793       -1.12488
C         16.97861        2.69606       -0.81707
C         13.17795       -3.61137       -0.48331
C         13.92315       -1.33175       -0.02149
C         12.91316       -2.29300       -0.06721
H         17.24400        5.21595        0.21409
H         17.23708        0.98600       -2.10798
H         12.36538       -4.32981       -0.51024
H         13.71260       -0.31482        0.29127
H         17.30712        3.40642       -1.57106
H         11.89955       -2.01642        0.20508
H         11.31252        2.96892        1.38525
H          8.61351        8.20736        1.43290
C          9.96782        5.58609        2.19154
C         11.91965        3.77489        1.78110
C          9.62883        8.23117        1.82017
C         11.32116        4.92083        2.34164
C         10.22778        7.06649        2.33608
H         13.69146        2.83982        1.01853
C         13.32154        3.69827        1.56682
C         10.38560        9.42208        1.61669
H          9.90520       10.23928        1.08497
C         12.20735        5.91885        2.77891
C         11.55303        7.19568        2.78091
C         14.18091        4.76364        1.90412
C         11.75766        9.47475        1.92638
C         13.57653        5.84411        2.56879
C         12.28769        8.35322        2.58508
C         12.93269       10.25456        1.38749
C         14.33543        7.04421        2.35856
C         13.70279        8.27706        2.37604
C         15.45440        6.77269        1.55611
C         14.14011        9.35851        1.58900
C         16.01530        7.88929        0.87853
C         15.34342        9.16414        0.89965
C         15.49606        5.28054        1.35692
F         22.35927        9.08083       -5.29668
F         23.09309        7.12197       -4.66496
C         20.55685        9.23815       -3.14740
C         22.63030        8.31331       -4.20860
H         20.71125       10.16159       -3.69438
C         21.43350        8.15962       -3.31204
C         19.46981        9.12242       -2.28902
H         18.78602        9.95592       -2.17329
C         19.24418        7.92489       -1.57589
C         21.22523        6.96668       -2.61102
C         20.13846        6.84823       -1.74940
C         18.12524        7.82585       -0.70285
H         21.90762        6.13440       -2.74427
C         17.15609        7.80005        0.03526
H         19.97498        5.92483       -1.20354
F         23.67233        8.91356       -3.56720
H         15.75299        9.92998        0.25317
H         18.07977       10.85760       -5.32791
H         20.19472       12.03449       -5.85609
C         18.38563       11.70509       -4.72184
C         19.58981       12.37058       -5.01949
C         17.57825       12.10373       -3.65544
C         20.01394       13.44938       -4.24404
H         16.65669       11.57974       -3.42691
H         20.94942       13.95487       -4.46558
C         18.00315       13.19556       -2.89144
C         19.22150       13.86918       -3.16859
N         17.40480       13.78386       -1.77048
H         14.99547       13.49240       -2.86307
C         19.36522       14.90606       -2.16777
C         15.04185       13.16472       -1.82968
C         16.24228       13.29882       -1.11976
C         13.92761       12.59809       -1.21359
H         21.20442       15.96884       -2.57266
H         13.00898       12.47180       -1.78017
C         20.33277       15.88986       -1.92947
C         18.23204       14.81866       -1.31910
C         13.98825       12.14468        0.11680
C         16.29466       12.92148        0.22915
C         12.85095       11.41755        0.70034
C         15.17600       12.36218        0.83874
H         17.22018       13.04224        0.78258
H         11.85899       11.82417        0.50587
C         20.15865       16.76461       -0.85831
C         18.04393       15.69933       -0.24970
C         19.02319       16.66874       -0.03134
H         20.90203       17.53047       -0.65990
H         17.16634       15.63521        0.38438
H         18.90298       17.36501        0.79336
H         15.23078       12.04688        1.87544
H          6.25690       -2.52261        4.72380
H          6.72227       -4.76544        3.78071
C          6.77850       -2.60566        3.77489
C          7.04078       -3.88060        3.23831
C          7.17121       -1.44257        3.11188
C          7.69931       -4.01491        2.01706
H          6.95842       -0.46249        3.52476
H          7.89371       -4.99809        1.59824
C          7.84220       -1.58635        1.89373
C          8.10595       -2.86266        1.33328
N          8.31784       -0.60048        1.02197
H          7.32620        1.30427       -0.55209
C          8.78094       -2.63654        0.07211
C          7.80969        1.69079        0.33911
C          8.34466        0.79414        1.27364
C          7.91524        3.06455        0.55089
H          9.21535       -4.56537       -0.80270
H          7.52068        3.75260       -0.19193
C          9.29888       -3.48782       -0.91226
C          8.89887       -1.23117       -0.08585
C          8.56429        3.57321        1.69040
C          8.93016        1.28650        2.44809
C          8.79093        5.01939        1.83828
C          9.02729        2.65863        2.65439
H          9.32877        0.59052        3.17900
H          7.95453        5.67677        1.60293
C          9.92897       -2.93364       -2.02489
C          9.54449       -0.66866       -1.19168
C         10.05391       -1.53849       -2.15608
H         10.34439       -3.58133       -2.79022
H          9.65445        0.40524       -1.29394
H         10.56954       -1.12795       -3.01876
H          9.50436        3.03390        3.55356


141
Molecule3_conf4
H         12.06865       -3.80102       -1.73886
H         11.79680       -1.70518       -0.46840
C         12.92083       -3.13979       -1.62188
C         12.76719       -1.94734       -0.88997
H         10.23540       -0.02439       -3.24970
H          7.04483       17.79825        6.84431
H         14.25726       -4.37699       -2.78367
C         14.14350       -3.46319       -2.20727
H          9.90865       -2.45512       -3.57691
H          8.64944       16.05462        7.56728
C          9.78072       -0.61301       -2.45885
C          7.62808       17.26588        6.09930
C         13.83130       -1.06194       -0.71709
C          9.59785       -1.99555       -2.64417
C          8.54198       16.27686        6.50968
C         15.22506       -2.58588       -2.05472
H         13.70525       -0.13972       -0.16040
C         15.05877       -1.39758       -1.29888
H          6.74926       18.31611        4.42874
C          7.46219       17.56094        4.74704
C          9.40578        0.01776       -1.27234
H          9.55986        1.08194       -1.13251
C          9.04433       -2.77949       -1.63367
H         16.88144       -4.39491       -3.69187
C         16.58737       -2.58481       -2.54689
C          9.31314       15.57040        5.58605
H          8.91681       -3.84963       -1.77006
C         17.33407       -3.47849       -3.32411
N         16.26405       -0.68144       -1.31135
H         10.00819       14.80280        5.90810
C          8.22437       16.86574        3.80026
C          8.83575       -0.77221       -0.26881
H         17.10599        1.55515       -2.50312
F         22.88657        6.11205       -4.02232
C          8.66178       -2.17121       -0.43136
C         17.19601       -1.39340       -2.07377
C          9.15112       15.88242        4.23265
C         16.90668        1.67653       -1.44343
C         16.47261        0.57487       -0.69342
F         22.68269        8.24967       -4.42696
C         18.66433       -3.17758       -3.61408
H          6.89986       18.40284        1.66280
C         17.04498        2.92146       -0.83384
H         17.35690        3.77615       -1.42840
C         22.78667        7.33098       -3.43374
H         19.25387       -3.86121       -4.21723
H         21.74093        5.31225       -1.95254
C          8.29071       16.89901        2.35426
C         16.22876        0.72644        0.67923
C         21.24412        6.25814       -1.76568
N          8.39058       -0.40571        1.00806
H         12.07581       15.39128        4.44165
C          7.94390        1.99636        0.93405
C         18.53265       -1.09020       -2.34902
H         11.59167        2.87469        1.89037
H          7.36171        1.84739        0.03058
C          7.63954       17.66075        1.37638
C          8.51332        0.88768        1.57455
C         21.63701        7.40372       -2.46699
H         13.91759        2.75531        1.27211
C          8.14059        3.27664        1.44924
C         19.25476       -1.99624       -3.12685
C          8.09411       -2.67066        0.80377
C         20.21414        6.33377       -0.83434
C         16.71708        3.10775        0.52373
H         15.94166       -0.14033        1.26558
N          9.77261       15.32104        3.11075
H          7.71707        4.13301        0.93144
C         12.27422        3.54569        2.39912
H         19.91044        5.44719       -0.28732
C          9.22793        1.06903        2.76663
C         13.64625        3.47379        2.03669
C          8.91641        3.48008        2.60472
C         11.92640       14.46937        3.88928
C         16.34955        1.97590        1.27623
C          9.41601        2.34929        3.27680
C         21.00091        8.62715       -2.23012
C          9.23294        4.84212        3.06237
H          7.79954       -4.80143        0.58397
C          9.25469       15.93397        1.96365
H          9.65364        0.20762        3.27084
H         13.79406       13.60427        4.50011
C          7.94740       -1.55652        1.66964
C         19.55814        7.55962       -0.58835
C         16.75429        4.45566        1.09726
F         23.98055        7.56105       -2.81809
C          7.69409       -3.94041        1.23770
C         12.88942       13.46413        3.91476
C         10.75696       14.30216        3.13452
H         18.99447       -0.18611       -1.96721
C         19.96861        8.70587       -1.30067
C         11.79020        4.54727        3.26474
H         21.30845        9.51119       -2.77804
H          8.41521        5.56200        3.07493
C         10.46675        5.27186        3.41463
C         14.59126        4.39847        2.52693
C         18.49621        7.62593        0.35570
C         15.88655        4.98311        1.99746
H          9.99193        2.48570        4.18600
C          7.95840       17.45684        0.03474
H         17.53177        5.11292        0.71872
H         20.29479       -1.78441       -3.35693
H         16.15529        2.08420        2.33772
C         17.58319        7.63854        1.16264
C         10.81934        6.66677        3.87342
H          9.18358        8.05093        3.50380
C         10.23840        7.94112        3.74211
H         19.46837        9.65121       -1.11981
C         12.76600        5.38609        3.82625
H          7.46025       18.03955       -0.73398
C         14.10547        5.31195        3.47609
C         15.94708        6.38938        2.54284
C         16.51734        7.61849        2.10195
C         12.70933       12.26664        3.19815
C         11.03605        9.12399        3.74168
C         12.18694        6.64874        4.18309
C          9.59072       15.73376        0.62113
C         10.57580       13.12745        2.39378
C         15.91761        8.87694        2.47850
C         14.90971        6.49873        3.47985
C          7.39867       -1.68681        2.94898
H         10.53279       10.05844        3.52705
C         13.75863       11.23432        3.21402
C          8.92808       16.50536       -0.33413
C          7.15772       -4.08099        2.51663
H         16.30327        9.76681        1.98935
C         12.44103        9.06555        3.86297
C         14.78238        8.93110        3.29366
C         13.63278        9.90669        3.44121
C         12.96182        7.79584        4.17562
C         14.34795        7.71258        3.83456
H         14.76948       11.59930        3.02973
C         11.54762       12.12912        2.41924
H          9.67529       13.00438        1.80090
C          7.01023       -2.96259        3.35900
H          7.27408       -0.82691        3.59811
H         10.34442       15.01010        0.33085
H          6.84595       -5.05998        2.86728
H          9.17013       16.36875       -1.38401
H         11.41655       11.23673        1.81637
H          6.58243       -3.09220        4.34873

141
Molecule3_ex_state
H      -2.654000    9.539700   -1.373300
H      -4.897600   10.478400   -0.955300
C      -3.476100    8.873100   -1.141500
C      -4.751400    9.406200   -0.906000
C      -3.245200    7.502500   -1.089900
C      -5.830500    8.573500   -0.619800
H      -2.261700    7.095500   -1.284500
H      -6.816400    8.991300   -0.451600
C      -4.327700    6.674200   -0.786600
C      -5.625100    7.195700   -0.559200
H      -4.186500    3.263500   -2.420700
C      -3.320900    3.359100   -1.776100
H      -2.286200    1.711600   -2.661700
C      -2.252200    2.487500   -1.907200
N      -4.374900    5.281100   -0.692300
C      -6.494800    6.062300   -0.314300
C      -3.271900    4.399800   -0.838300
C      -7.850500    5.935400   -0.013500
C      -5.688900    4.900700   -0.403300
H      -8.482800    6.812900    0.058700
C      -1.097000    2.620500   -1.105400
C       0.045200    1.732300   -1.223300
C      -2.123100    4.568300   -0.053600
C      -1.052700    3.701300   -0.196900
C      -8.379700    4.664800    0.197800
C      -6.210700    3.625200   -0.177600
C      -7.565200    3.525500    0.120800
H       1.009000    2.179900   -1.007500
H      -2.084400    5.368700    0.675300
H      -9.430900    4.550500    0.433800
H      -5.585200    2.743900   -0.227600
H      -0.172100    3.837800    0.420600
H      -7.997000    2.549600    0.307300
H      -4.001000   -1.786800   -0.347200
H      -0.827200   -6.712700    0.431000
C      -2.529700   -4.447100   -0.678700
C      -3.071900   -1.816700   -0.902500
C      -0.373200   -5.990700   -0.239900
C      -2.466500   -3.053000   -1.237200
C      -1.167000   -5.033900   -0.910600
H      -2.885500    0.303800   -0.730600
C      -2.416400   -0.586800   -1.130400
C       1.047000   -5.941200   -0.276100
H       1.588100   -6.627200    0.366500
C      -1.244300   -2.956700   -1.929300
C      -0.475800   -4.139800   -1.730600
C      -1.121500   -0.527100   -1.704900
C       1.725000   -4.931800   -0.984500
C      -0.603500   -1.757100   -2.149100
C       0.907400   -4.087900   -1.767500
C       3.056600   -4.258900   -0.842800
C       0.820800   -1.703700   -2.170500
C       1.561700   -2.857800   -1.991800
C       1.262200   -0.440500   -1.758400
C       2.842200   -2.869800   -1.379300
C       2.622900   -0.393400   -1.301400
C       3.377100   -1.609100   -1.106200
C       0.042800    0.406400   -1.569200
F       7.922700    6.000700    2.004100
F       6.331100    7.340700    1.361300
C       6.725600    3.797500    0.780100
C       7.076100    6.274500    0.985100
H       7.702000    3.641200    1.220200
C       6.229600    5.092600    0.612900
C       5.962800    2.706500    0.390800
H       6.345700    1.703300    0.527000
C       4.685800    2.890800   -0.177500
C       4.967700    5.292100    0.048600
C       4.202200    4.204300   -0.342400
C       3.909000    1.775600   -0.573700
H       4.585700    6.296800   -0.079900
C       3.263800    0.801500   -0.909200
H       3.225800    4.360700   -0.783200
F       7.847500    6.695000   -0.053600
H       4.347400   -1.500600   -0.640100
H       8.560100    0.354300    4.345700
H      10.873800    1.189300    4.118200
C       9.186600   -0.022400    3.545000
C      10.499900    0.454300    3.415300
C       8.667900   -0.970000    2.667900
C      11.320000   -0.006300    2.392300
H       7.652100   -1.327400    2.775300
H      12.331300    0.370500    2.288400
C       9.500000   -1.439900    1.649900
C      10.823800   -0.957800    1.496600
N       9.234300   -2.370400    0.639700
H       7.919900   -3.952800    2.332200
C      11.379200   -1.620100    0.336700
C       7.393200   -3.791700    1.399500
C       7.979900   -3.000300    0.406800
C       6.150600   -4.375000    1.186000
H      13.407700   -0.923800    0.079400
H       5.708700   -4.986800    1.965100
C      12.624900   -1.573300   -0.295900
C      10.370700   -2.477100   -0.167800
C       5.452900   -4.188900   -0.021300
C       7.317600   -2.835600   -0.813900
C       4.134400   -4.796900   -0.207200
C       6.080400   -3.430800   -1.025600
H       7.776000   -2.240000   -1.594000
H       4.005900   -5.782400    0.234500
C      12.849100   -2.373800   -1.409100
C      10.595700   -3.293300   -1.277900
C      11.843100   -3.226200   -1.889200
H      13.809800   -2.346400   -1.909500
H       9.829800   -3.961500   -1.649700
H      12.041700   -3.849700   -2.753500
H       5.586300   -3.307100   -1.981600
H     -11.505700   -4.786000   -2.316000
H     -13.403100   -3.522200   -1.368200
C     -11.353500   -4.181200   -1.429500
C     -12.432500   -3.465000   -0.890100
C     -10.091300   -4.137500   -0.847400
C     -12.268800   -2.693400    0.254600
H      -9.268100   -4.703600   -1.263600
H     -13.108200   -2.152200    0.676300
C      -9.928300   -3.348100    0.292600
C     -11.010300   -2.630400    0.857600
N      -8.790400   -3.154000    1.082400
H      -7.264900   -4.607300    2.709900
C     -10.501000   -1.963900    2.037300
C      -6.789600   -4.381900    1.763200
C      -7.486900   -3.642700    0.800300
C      -5.508300   -4.843100    1.495300
H     -12.125200   -0.851700    2.923400
H      -4.983800   -5.424000    2.245900
C     -11.076200   -1.117800    2.988400
C      -9.129600   -2.304100    2.142300
C      -4.877700   -4.574300    0.266100
C      -6.890300   -3.400400   -0.442200
C      -3.522600   -5.063100    0.020500
C      -5.609800   -3.866800   -0.705200
H      -7.433700   -2.847100   -1.198400
H      -3.289800   -6.031500    0.457800
C     -10.285400   -0.618200    4.017000
C      -8.327700   -1.792000    3.164100
C      -8.924700   -0.949700    4.096500
H     -10.719200    0.038700    4.761400
H      -7.275500   -2.035200    3.231400
H      -8.322800   -0.540300    4.899500
H      -5.165300   -3.687200   -1.676300

126
Molecule4_conf_asym
H          5.14561       12.39940       -5.38567
C          5.17286       11.35047       -5.10702
C          5.07049       10.36797       -6.09061
H          4.96948       10.64086       -7.13713
C          5.10613        9.02027       -5.71277
C          5.23979        8.68010       -4.34200
C          5.35794        9.65956       -3.35098
H          5.48208        9.39305       -2.30723
C          5.31971       10.99519       -3.75288
H          5.40880       11.77529       -3.00256
C          4.95914        5.10187       -7.24237
H          4.91450        4.06584       -7.56501
C          5.10063        5.38360       -5.88315
C          4.86979        6.12982       -8.19990
H          5.15773        4.58653       -5.15019
H          4.76232        5.87585       -9.24995
C          5.15672        6.72774       -5.50155
C          4.91079        7.46747       -7.80983
C          5.05235        7.77623       -6.45153
H          4.82998        8.26163       -8.54648
N          5.27027        7.28522       -4.22190
C          4.51594        6.79780       -1.94980
H          3.71882        7.52377       -2.07154
C          5.40099        6.56309       -3.01084
C          4.65440        6.09052       -0.75919
H          3.95937        6.27760        0.05521
C          6.40836        5.59787       -2.86733
H          7.08715        5.40974       -3.69272
C          6.53484        4.88874       -1.67742
C          5.67773        5.13684       -0.58715
H          7.30327        4.12881       -1.58947
C          5.77443        4.41074        0.68029
H          4.82727        4.27531        1.20223
C         10.81073        3.07488        3.52420
C          9.03376        3.21915        1.85829
C         10.35848        3.42406        2.20841
C          8.12733        2.65028        2.81176
C          8.56864        2.30577        4.07705
C          9.93147        2.53773        4.44799
C         11.88315        3.89440        3.90137
C          6.82352        3.11075        2.57667
C          8.34412        4.06017        0.96650
C          7.74487        2.37599        5.20726
C         11.12476        4.48537        1.69382
C         10.04433        2.76869        5.83134
C          6.87164        3.89601        1.28690
C         12.24256        4.72013        2.68984
C          8.66220        2.50427        6.40529
C          5.93639        3.04784        3.66785
C         12.12940        3.98593        5.28313
C         11.22510        3.42821        6.23464
C          6.39303        2.68674        4.97030
C          9.12575        5.06025        0.35173
C         10.48903        5.26777        0.70751
H         12.94047        4.60008        5.66610
H          4.91623        3.41167        3.57591
H         11.41906        3.63530        7.27965
H          5.69739        2.80071        5.79781
H         10.98642        6.13257        0.28110
H          8.67405        5.78120       -0.32145
H          7.88396        2.76569       15.94546
H          9.65231        3.19733       17.62608
C          8.90296        2.94501       15.61528
C          9.90682        3.19286       16.57067
C          9.18678        2.92771       14.24930
H          8.40733        2.74581       13.51762
C         11.21988        3.43840       16.17218
H         10.91584        4.92558       10.53636
H         11.99292        3.64059       16.90802
C         10.50899        3.16093       13.85843
C         10.38025        3.99856       10.35891
C         11.53044        3.42660       14.80689
C          9.70557        3.78928        9.15819
N         11.05793        3.22065       12.57255
C         10.35482        3.01796       11.35856
C         12.74870        3.65645       14.05908
C         12.41987        3.52184       12.68540
C          9.62066        1.84187       11.15382
C          8.92584        1.65276        9.96179
H         14.33284        4.04925       15.47710
C         14.06826        3.94402       14.42884
H          9.60595        1.08161       11.92788
H          8.35841        0.73826        9.81284
C         13.38645        3.64968       11.68294
C         15.03488        4.08713       13.43466
H         13.13172        3.52333       10.63643
C         14.69388        3.93590       12.07714
H         16.06162        4.31124       13.70716
H         15.46387        4.03999       11.31830
H          9.70267        4.56647        8.40134
C          8.98009        2.60720        8.92909
C          8.22912        2.38871        7.68204
H          7.19174        2.08018        7.81395
H         14.56135       13.77573       -3.01518
C         14.69011       12.74520       -2.69881
H         16.03336       12.24868       -4.31601
C         15.51827       11.89344       -3.42811
H         14.03536        6.42950       -1.89060
C         14.01072       12.27908       -1.55748
H         13.19548        5.00966       -0.04952
H         13.36142       12.95513       -1.00900
H         17.47887       10.09441       -5.28490
C         15.67367       10.56799       -3.00463
C         14.15242        6.74735       -0.85974
C         17.27256        9.26478       -4.61481
C         16.41454        9.43661       -3.52180
C         14.14909       10.96298       -1.11519
C         13.66966        5.95773        0.17853
C         14.99326       10.11908       -1.84356
C         17.86019        8.01842       -4.82555
H         18.52607        7.87045       -5.67015
C         16.15504        8.34322       -2.65589
H         13.61442       10.60755       -0.24130
N         15.29035        8.76604       -1.63863
C         14.79604        7.96233       -0.58284
C         17.60413        6.94852       -3.94732
C         16.75300        7.09435       -2.85134
H         18.08001        5.98811       -4.12220
C         13.79253        6.36571        1.52149
C         13.30426        5.56138        2.64273
H         16.56920        6.26879       -2.17276
C         14.95853        8.36786        0.74887
C         14.46555        7.57630        1.78200
H         13.87964        5.66310        3.56278
H         15.48178        9.29374        0.96383
H         14.60227        7.89804        2.81112

126
Molecule4_conf_sym
H         -2.48595        9.77149        4.08812
C         -1.84963        8.95212        3.76810
C         -2.38905        7.67706        3.60519
H         -3.44379        7.49465        3.79004
C         -1.55327        6.63175        3.19358
C         -0.17780        6.88695        2.95600
C          0.36794        8.16594        3.10347
H          1.41562        8.35800        2.89969
C         -0.48558        9.19044        3.51425
H         -0.08662       10.19306        3.63717
C         -1.51684        2.52565        2.26781
H         -1.43115        1.47014        2.02693
C         -0.38082        3.33253        2.19593
C         -2.76678        3.04980        2.64852
H          0.58132        2.92101        1.91129
H         -3.63126        2.39450        2.69254
C         -0.52664        4.68701        2.51132
C         -2.90075        4.39843        2.97482
C         -1.77547        5.22930        2.91059
H         -3.86250        4.80131        3.27917
N          0.43816        5.70052        2.54174
C          2.80082        5.92469        3.12480
H          2.51233        6.33670        4.08640
C          1.80816        5.54749        2.21190
C          4.14629        5.77164        2.79565
H          4.91050        6.09484        3.49463
C          2.17842        5.02880        0.96349
H          1.40713        4.76083        0.24882
C          3.52502        4.87273        0.64510
C          4.53374        5.22053        1.56226
H          3.80259        4.47195       -0.32596
C          5.95102        5.07559        1.18960
H          6.21980        5.49176        0.21826
C         10.99242        3.30521        3.74912
C          9.08720        3.61744        2.26641
C         10.45153        3.70064        2.48310
C          8.22081        3.13301        3.29784
C          8.75189        2.72486        4.50818
C         10.15854        2.83666        4.74842
C         12.16201        4.02550        4.02285
C          6.93510        3.69157        3.18373
C          8.39679        4.51632        1.44535
C          8.04803        2.82512        5.71274
C         11.25459        4.69052        1.88880
C         10.42149        3.03256        6.11615
C          6.94797        4.48275        1.88578
C         12.47581        4.82531        2.77959
C          9.08304        2.86471        6.81795
C          6.14825        3.62873        4.35410
C         12.54249        4.07919        5.37635
C         11.68781        3.58554        6.40687
C          6.69928        3.20777        5.60194
C          9.19124        5.43841        0.74018
C         10.59884        5.52203        0.95520
H         13.43589        4.61621        5.68487
H          5.13533        4.01163        4.36676
H         11.99921        3.75879        7.42941
H          6.07855        3.32528        6.48663
H         11.12772        6.33729        0.47277
H          8.73398        6.20103        0.11485
H          9.20473        3.06603       16.39163
H         11.15062        3.31532       17.90460
C         10.20124        3.15922       15.97000
C         11.30627        3.30355       16.83022
C         10.35645        3.13655       14.58359
H          9.50018        3.03504       13.92597
C         12.59409        3.43791       16.31384
H         11.91194        5.02009       10.73362
H         13.44604        3.56047       16.97646
C         11.65298        3.25733       14.07388
C         11.28223        4.14599       10.60283
C         12.77637        3.41820       14.92567
C         10.48609        4.01041        9.46784
N         12.08541        3.28674       12.74314
C         11.25979        3.16074       11.59808
C         13.93694        3.55014       14.07015
C         13.47353        3.46465       12.73182
C         10.40750        2.05696       11.45800
C          9.59377        1.94326       10.33371
H         15.67263        3.78054       15.33858
C         15.30517        3.71417       14.31854
H         10.39456        1.29283       12.22824
H          8.93529        1.08471       10.23486
C         14.35225        3.52015       11.64544
C         16.18607        3.78488       13.24045
H         13.99297        3.43133       10.62610
C         15.71057        3.68360       11.91924
H         17.24932        3.91305       13.41861
H         16.41438        3.72948       11.09335
H         10.48354        4.79351        8.71722
C          9.64021        2.89983        9.30243
C          8.76360        2.76054        8.12891
H          7.72241        2.52839        8.35426
H         15.03730       13.70492       -3.09792
C         15.10383       12.66379       -2.79745
H         16.24805       12.07043       -4.53091
C         15.78593       11.75152       -3.60107
H         13.98411        6.41722       -1.94494
C         14.49246       12.24600       -1.60028
H         13.19721        5.05703       -0.03650
H         13.95693       12.96982       -0.99301
H         17.40958        9.81040       -5.63176
C         15.86361       10.41329       -3.19678
C         14.22079        6.71496       -0.92868
C         17.19357        8.99467       -4.94781
C         16.45498        9.22805       -3.78142
C         14.55566       10.91832       -1.17573
C         13.76868        5.95978        0.14843
C         15.25448       10.01246       -1.97980
C         17.65081        7.70493       -5.21351
H         18.22326        7.50920       -6.11497
C         16.18144        8.15221       -2.89799
H         14.07383       10.60131       -0.25745
N         15.45124        8.63706       -1.80575
C         14.98824        7.86834       -0.71023
C         17.38360        6.65202       -4.31821
C         16.64995        6.85888       -3.14954
H         17.75775        5.65635       -4.53748
C         14.04729        6.34388        1.47499
C         13.59609        5.57435        2.63553
H         16.45773        6.04524       -2.45901
C         15.30522        8.24652        0.60155
C         14.84209        7.49056        1.67438
H         14.25858        5.62079        3.49974
H         15.92320        9.12248        0.76901
H         15.09870        7.79023        2.68712


126
Molecule4_conf_asym_ex_state
H          4.19357       12.42795       -4.93480
C          4.35916       11.38030       -4.70334
C          4.36222       10.43496       -5.72893
H          4.20775       10.73727       -6.76065
C          4.57612        9.08921       -5.41173
C          4.77898        8.71068       -4.05980
C          4.79690        9.65490       -3.02825
H          4.98237        9.36386       -2.00051
C          4.58030       10.99049       -3.36939
H          4.58854       11.74347       -2.58695
C          4.89677        5.25288       -7.11429
H          4.97470        4.23420       -7.48230
C          5.02880        5.49176       -5.74585
C          4.66112        6.30141       -8.02274
H          5.19598        4.67684       -5.05074
H          4.56557        6.08151       -9.08156
C          4.92671        6.81520       -5.30539
C          4.54070        7.61626       -7.57325
C          4.67008        7.88113       -6.20555
H          4.34382        8.42419       -8.27196
N          4.99214        7.32698       -4.00237
C          4.35210        6.68205       -1.73328
H          3.48429        7.32929       -1.80568
C          5.22700        6.57624       -2.82808
C          4.58733        5.94530       -0.58156
H          3.89721        6.03002        0.25383
C          6.32566        5.70467       -2.74798
H          6.99723        5.61485       -3.59551
C          6.55694        4.96919       -1.59380
C          5.70734        5.08456       -0.46502
H          7.39197        4.27941       -1.56428
C          5.89157        4.32629        0.75172
H          4.99331        4.20821        1.35648
C         11.02474        2.75710        3.25627
C          9.19941        2.98444        1.66656
C         10.53756        3.17679        1.99500
C          8.33340        2.35786        2.60969
C          8.81140        1.94256        3.83772
C         10.17881        2.16537        4.18217
C         12.11767        3.57945        3.64078
C          7.01943        2.85402        2.44802
C          8.46904        3.88068        0.85895
C          8.02749        1.96879        5.00082
C         11.29789        4.29214        1.53755
C         10.32530        2.33302        5.56964
C          7.02818        3.72308        1.24029
C         12.42409        4.47711        2.49802
C          8.96080        2.10778        6.15988
C          6.15525        2.71106        3.56860
C         12.41919        3.56272        5.02184
C         11.55050        2.94921        5.96189
C          6.64996        2.28321        4.81967
C          9.23455        4.94561        0.31878
C         10.60740        5.13922        0.63972
H         13.26455        4.12236        5.41297
H          5.12642        3.05681        3.51996
H         11.81418        3.04451        7.00814
H          5.97887        2.32736        5.67357
H         11.07323        6.04916        0.27614
H          8.75341        5.72803       -0.25984
H          7.40039        3.87326       15.45105
H          9.04247        4.38224       17.23450
C          8.46023        3.88451       15.21519
C          9.39209        4.17726       16.22746
C          8.86737        3.61371       13.90801
H          8.14098        3.40760       13.13036
C         10.75777        4.21784       15.94515
H         11.28441        4.69605       10.11156
H         11.47650        4.46153       16.72201
C         10.23943        3.63347       13.63825
C         10.62282        3.83955       10.03431
C         11.18982        3.94863       14.64255
C         10.04823        3.50628        8.81617
N         10.91255        3.43075       12.42419
C         10.31426        3.10168       11.18999
C         12.49316        3.93672       14.00926
C         12.28588        3.61561       12.64378
C          9.38852        2.04658       11.10481
C          8.80177        1.73228        9.88784
H         13.96388        4.39093       15.52605
C         13.79268        4.14594       14.48195
H          9.15490        1.46872       11.99261
H          8.09651        0.90757        9.83429
C         13.35484        3.47280       11.75345
C         14.86293        4.02700       13.59492
H         13.19513        3.19438       10.71813
C         14.64214        3.68773       12.24766
H         15.87688        4.18864       13.94725
H         15.48936        3.58499       11.57638
H         10.24203        4.12643        7.94944
C          9.14225        2.42561        8.70034
C          8.49486        2.06890        7.45523
H          7.47709        1.69607        7.56808
H         15.10515       13.91237       -2.53748
C         15.17427       12.85322       -2.30866
H         16.44380       12.40814       -3.99889
C         15.92780       12.01376       -3.12802
H         14.06572        6.58648       -1.96777
C         14.49475       12.33888       -1.18751
H         13.18829        5.07998       -0.22678
H         13.90562       13.00807       -0.56710
H         17.72386       10.24093       -5.18051
C         16.00741       10.65077       -2.81711
C         14.25349        6.79907       -0.91981
C         17.47979        9.37752       -4.56800
C         16.66231        9.52008       -3.44006
C         14.55807       10.98524       -0.85612
C         13.74405        5.96308        0.06580
C         15.32623       10.15183       -1.67573
C         17.97817        8.11565       -4.88886
H         18.61185        7.99054       -5.76162
C         16.35342        8.38138       -2.65035
H         14.02713       10.59078        0.00332
N         15.54186        8.77438       -1.58262
C         15.02246        7.92066       -0.57464
C         17.67221        6.99928       -4.08670
C         16.86024        7.11460       -2.95823
H         18.07803        6.02643       -4.34862
C         13.96182        6.22580        1.44254
C         13.46705        5.38261        2.50571
H         16.63384        6.25428       -2.33805
C         15.28502        8.18127        0.77922
C         14.76540        7.35023        1.76273
H         14.01002        5.46825        3.44616
H         15.90206        9.03351        1.04629
H         14.97775        7.56554        2.80688


126
Molecule4_conf_sym_ex_state
H         -2.02674        9.62789        5.14137
C         -1.46984        8.83084        4.65827
C         -2.12463        7.66265        4.27067
H         -3.19059        7.54289        4.44226
C         -1.39050        6.64443        3.65019
C          0.00152        6.81739        3.43277
C          0.66291        7.99168        3.80644
H          1.72276        8.12350        3.61818
C         -0.09090        8.99101        4.42254
H          0.39863        9.91284        4.72294
C         -1.72794        2.80216        1.96451
H         -1.73889        1.80873        1.52565
C         -0.52444        3.50543        2.02230
C         -2.92418        3.35118        2.46490
H          0.39612        3.07538        1.64314
H         -3.84389        2.77754        2.40248
C         -0.54636        4.78230        2.59238
C         -2.93512        4.61956        3.04340
C         -1.74012        5.34609        3.11351
H         -3.85568        5.03955        3.43870
N          0.50534        5.68218        2.79062
C          2.88281        5.56632        3.35549
H          2.63702        5.80696        4.38505
C          1.85561        5.47443        2.40729
C          4.20655        5.36365        2.97492
H          4.99735        5.49149        3.70540
C          2.17519        5.19316        1.07118
H          1.38100        5.14938        0.33270
C          3.49898        4.98143        0.70032
C          4.54614        5.03645        1.64607
H          3.73450        4.76313       -0.33785
C          5.92735        4.84366        1.21155
H          6.16804        5.29187        0.24769
C         11.07320        2.90458        3.43866
C          9.11688        3.30090        2.05840
C         10.49288        3.38676        2.23400
C          8.30178        2.72015        3.06317
C          8.87613        2.21424        4.21759
C         10.28286        2.34472        4.42296
C         12.23739        3.65278        3.73404
C          6.99523        3.27780        3.03107
C          8.37127        4.25597        1.33860
C          8.21771        2.21764        5.45128
C         11.26535        4.45131        1.71479
C         10.57183        2.46749        5.79787
C          6.95378        4.17430        1.82161
C         12.47908        4.56078        2.58881
C          9.27290        2.28785        6.51376
C          6.24735        3.08475        4.21832
C         12.68161        3.57134        5.08524
C         11.87928        2.98489        6.08522
C          6.84846        2.58022        5.40554
C          9.13560        5.25721        0.70590
C         10.54644        5.35671        0.89450
H         13.60646        4.05003        5.39573
H          5.22256        3.42516        4.29238
H         12.25113        3.01336        7.10226
H          6.25001        2.60128        6.31313
H         11.03333        6.24135        0.49638
H          8.64690        6.06844        0.17234
H          8.74516        4.16382       15.89788
H         10.57907        4.63142       17.49584
C          9.77468        4.13480       15.55416
C         10.81563        4.40412       16.46107
C         10.03516        3.83695       14.21582
H          9.22616        3.64972       13.51926
C         12.14593        4.39371       16.03948
H         12.08127        4.79589       10.17781
H         12.94863        4.61996       16.73513
C         11.37220        3.80491       13.80666
C         11.38787        3.96120       10.17966
C         12.43156        4.09633       14.70356
C         10.67991        3.63730        9.03220
N         11.90849        3.56588       12.53284
C         11.17485        3.24597       11.37130
C         13.66127        4.03235       13.93910
C         13.30215        3.70428       12.60692
C         10.20859        2.22351       11.39588
C          9.49159        1.91607       10.24988
H         15.29643        4.44974       15.28858
C         15.00886        4.20035       14.27145
H         10.04770        1.66328       12.31082
H          8.75827        1.11501       10.27968
C         14.26717        3.51374       11.61260
C         15.97649        4.03424       13.27956
H         13.99043        3.22942       10.60394
C         15.60551        3.68839       11.96752
H         17.02648        4.16351       13.52282
H         16.37443        3.54806       11.21385
H         10.80278        4.24386        8.14299
C          9.73101        2.58460        9.02192
C          8.95140        2.23856        7.85625
H          7.94637        1.87795        8.07481
H         15.49473       13.91684       -2.44831
C         15.47768       12.84852       -2.25578
H         16.48840       12.33949       -4.09661
C         16.03936       11.96761       -3.18015
H         13.85280        6.63995       -1.96775
C         14.87909       12.36471       -1.07738
H         13.03274        5.16816       -0.17299
H         14.43613       13.06598       -0.37640
H         17.38788       10.10960       -5.47416
C         16.01013       10.59424       -2.91457
C         14.14547        6.82397       -0.93896
C         17.12527        9.25072       -4.86326
C         16.46170        9.42730       -3.64418
C         14.83660       10.99986       -0.79052
C         13.66782        6.00936        0.07790
C         15.41796       10.12438       -1.71363
C         17.44963        7.95867       -5.27690
H         17.96266        7.80664       -6.22154
C         16.12662        8.29506       -2.85713
H         14.36229       10.63190        0.11230
N         15.49210        8.72675       -1.68603
C         15.00807        7.89409       -0.64922
C         17.12587        6.84760       -4.47581
C         16.46508        6.99787       -3.25617
H         17.39813        5.85074       -4.80963
C         14.01900        6.23853        1.43451
C         13.56600        5.41256        2.52508
H         16.23059        6.13909       -2.63743
C         15.39932        8.11977        0.68211
C         14.91813        7.30570        1.69631
H         14.18322        5.45842        3.42156
H         16.09183        8.92532        0.90400
H         15.23490        7.48842        2.71990

114
Molecule5_conf_sym
H         16.39241        4.64273       11.51480
H         15.22364        2.79283       12.67755
C         15.49049        4.22279       11.07911
C         14.83642        3.18293       11.74179
C         15.00898        4.73451        9.85914
H         15.54287        5.54340        9.37000
C         13.67723        2.66445       11.15430
N         12.83684        1.64928       11.60213
C         13.85719        4.20905        9.27426
C         13.18308        3.16583        9.91936
H         13.48689        4.60083        8.33104
C         11.83112        1.46042       10.66352
C         12.00196        2.39136        9.60368
C         10.76308        0.55477       10.66541
H         10.62285       -0.15926       11.47050
C         11.09971        2.40548        8.53865
H         11.19779        3.13854        7.74516
H         13.21570       10.64253       -3.51293
C         13.35668        9.72687       -2.94603
C          9.87625        0.59159        9.59296
C         14.43676        8.89755       -3.25278
H         15.13057        9.16212       -4.04423
C         10.04005        1.48851        8.50787
C         12.45037        9.40323       -1.91857
C         14.58996        7.72567       -2.50401
H         12.37370        1.77911        6.44034
H         11.62063       10.07052       -1.70669
N         15.55373        6.72687       -2.61170
H         13.80226        2.34308        4.57434
C         12.61135        8.23695       -1.17114
C         13.68894        7.39093       -1.45692
C         15.31043        5.76924       -1.63648
H          9.04172       -0.10399        9.57337
C         14.14983        6.13583       -0.90301
C         11.94892        1.67946        5.44911
C         16.02617        4.60690       -1.32346
C         12.79774        1.99514        4.34608
H         11.91324        7.98712       -0.37715
H         16.92978        4.33290       -1.85832
C          9.06236        1.48653        7.40982
C         13.68930        5.31323        0.12569
C         15.54680        3.80509       -0.29129
C         14.36534        4.12199        0.42491
H         12.82707        5.60329        0.71611
C         13.91333        3.23931        1.50901
H         14.69540        2.89535        2.18720
H         16.08489        2.89666       -0.03454
C         10.57556        1.39932        5.26940
C         12.30500        2.02841        3.02799
H          8.01614        1.46081        7.71753
C          9.28920        1.50750        6.07454
C         12.66005        2.79618        1.77313
C         10.17080        1.26035        3.92958
C         10.99428        1.56955        2.86127
C          8.18256        1.66679        5.05247
C         11.36078        2.92708        0.99533
H          4.57236        7.97648       -1.46346
C          8.75533        1.41684        3.80032
H          6.44381        2.59788        5.96699
C         10.43850        2.09070        1.64865
C          6.93897        2.32845        5.03728
H         11.40896        4.47919       -0.53346
C         10.79077        3.80887        0.05052
C          5.12057        7.04084       -1.50375
H          4.79848        6.58574        0.56275
C          8.21576        1.89911        2.62110
C          9.06697        2.23528        1.51978
C          6.38095        2.82869        3.82287
C          5.25234        6.25057       -0.36613
C          9.37998        3.96034       -0.08104
C          7.05654        2.68708        2.59413
N          5.72940        7.15953       -3.95022
C          8.47649        3.22829        0.72014
C          5.71748        6.58806       -2.68672
H          5.48858        3.44527        3.89758
H          9.03080        4.75000       -0.73778
C          7.09197        3.45882        1.29480
C          6.08984        4.27323        0.87871
H          6.45413        7.39546       -6.70371
C          5.98094        5.03260       -0.36634
C          6.46563        6.33956       -4.80296
C          6.77765        6.51690       -6.15487
C          6.42881        5.35638       -2.72478
H          5.25146        4.39161        1.56562
C          6.54537        4.58290       -1.57202
C          6.90589        5.19681       -4.08280
C          7.53154        5.52311       -6.78165
H          7.06006        3.62899       -1.60431
H          7.78764        5.63673       -7.83100
C          7.66159        4.21490       -4.73286
C          7.96976        4.38270       -6.08265
H          8.00513        3.33877       -4.19042
H          8.55687        3.63041       -6.60018
C         16.70271        6.75472       -3.50224
C         17.90688        7.48533       -2.89742
H         16.39208        7.22915       -4.43875
H         16.96153        5.72039       -3.75022
H         17.65083        8.52355       -2.66486
H         18.74783        7.48413       -3.59921
H         18.22756        6.99858       -1.97122
C          5.19585        8.46836       -4.29187
C          6.20940        9.59761       -4.07437
H          4.29630        8.63368       -3.69038
H          4.86860        8.43676       -5.33604
H          6.52036        9.63913       -3.02594
H          5.77035       10.56394       -4.34481
H          7.10165        9.43794       -4.68743
C         13.05847        0.82771       12.78121
C         13.93570       -0.39661       12.49661
H         12.08098        0.52226       13.16805
H         13.51240        1.45932       13.55160
H         13.47134       -1.03562       11.73925
H         14.07793       -0.98646       13.40851
H         14.91825       -0.08893       12.12587


114
Molecule5_conf_asym
H         -1.59707        2.84586       -1.24241
C         -1.16610        3.15700       -0.29582
C          0.21758        3.13672       -0.12276
H          0.87064        2.81150       -0.92761
C          0.75574        3.54330        1.10339
C         -0.11242        3.95969        2.14897
C         -1.50082        3.98826        1.97918
H         -2.16433        4.31882        2.77179
C         -2.01239        3.58042        0.74625
H         -3.08700        3.59303        0.58922
C          4.37242        4.12154        3.16969
H          5.26776        4.34618        3.73876
C          3.12581        4.38992        3.72905
C          4.51650        3.61061        1.85724
H          3.05087        4.80186        4.73032
C          1.99026        4.13565        2.95185
C          3.36690        3.40914        1.07638
C          2.10473        3.65604        1.61781
H          3.46378        3.04691        0.05622
N          0.64787        4.29508        3.26569
C          5.84352        3.37301        1.27113
H          5.97659        3.76235        0.26094
C         11.15911        1.36413        2.97876
C          9.05228        1.79244        1.83704
C         10.43488        1.82997        1.83736
C          8.34675        1.33195        2.99213
C          9.05014        0.88174        4.09450
C         10.47949        0.91835        4.09788
C         12.40549        1.99289        3.04959
C          7.08251        1.93948        3.08866
C          8.26946        2.70575        1.12526
C          8.56107        0.98626        5.39977
C         11.17300        2.79324        1.12755
C         10.97931        1.06468        5.40378
C          6.91373        2.73376        1.80182
C         12.54292        2.82474        1.79075
C          9.76643        0.95507        6.31734
C          6.49706        1.88459        4.37398
C         13.01116        1.99089        4.32061
C         12.31328        1.52746        5.47712
C          7.22741        1.42342        5.51141
C          8.97790        3.56524        0.26403
C         10.40545        3.60304        0.25909
H         13.97665        2.46508        4.47938
H          5.51324        2.29920        4.55615
H         12.80963        1.65239        6.43157
H          6.76168        1.54777        6.48609
H         10.87326        4.36063       -0.35745
H          8.45868        4.31763       -0.32465
H         10.01477       -0.77404        9.77020
C         10.75739        0.01876        9.74477
C         10.71816        0.95406        8.68035
C         11.72575        0.07128       10.74333
H         11.73370       -0.66463       11.54084
C         11.64926        2.00200        8.66268
H         11.58400        2.76449        7.89405
C         12.67162        1.10227       10.68466
C         12.62722        2.08104        9.65526
N         13.73428        1.38152       11.53308
C         13.70745        3.00763        9.91850
C         14.36037        2.54435       11.09299
H         13.68289        4.52078        8.37446
C         14.17249        4.16004        9.27468
C         15.45636        3.22370       11.63598
C         15.26807        4.83801        9.80843
H         15.94871        2.87924       12.53970
C         15.89918        4.37193       10.97738
H         15.63820        5.73502        9.32166
H         16.74812        4.91752       11.37895
C          9.66195        0.85102        7.66418
H          8.66061        0.65941        8.05220
H         10.34352        9.98509       -1.40771
C         11.22598        9.42619       -1.70347
H         10.98702        7.92584       -0.16680
C         11.58331        8.27256       -1.00613
C         12.00171        9.87700       -2.78834
H         11.70824       10.78043       -3.31493
H         12.26121        5.64544        0.78075
C         12.72638        7.56752       -1.39997
C         13.10379        5.47607        0.11912
C         13.37730        6.36754       -0.91924
C         13.14406        9.18998       -3.20227
C         13.49471        8.03018       -2.50269
C         13.94586        4.37650        0.33676
C         14.51265        6.16108       -1.74868
H         13.73612        9.55239       -4.03646
N         14.55994        7.15892       -2.71258
C         15.09665        4.22157       -0.47632
C         15.38880        5.09233       -1.52225
H         15.76258        3.38482       -0.28386
C         13.70133        3.43005        1.43351
H         16.27394        4.94225       -2.13187
H         14.57586        3.18080        2.03600
C         15.62535        7.34683       -3.68417
C         16.77398        8.20890       -3.14842
H         15.18817        7.79766       -4.58092
H         15.98866        6.35773       -3.98069
H         16.41153        9.20247       -2.86744
H         17.55249        8.32602       -3.90990
H         17.22171        7.74729       -2.26295
C         14.04923        0.66495       12.75851
C         13.30351        1.21663       13.97883
H         15.13219        0.71646       12.91038
H         13.80848       -0.39139       12.60206
H         13.55799        2.26818       14.14309
H         13.56910        0.65072       14.87819
H         12.22116        1.14751       13.83269
C          0.13070        4.85656        4.50319
C          0.01418        6.38441        4.46085
H          0.79070        4.54078        5.31754
H         -0.84418        4.39889        4.69955
H          0.99272        6.84087        4.28281
H         -0.37866        6.76506        5.40977
H         -0.65853        6.69757        3.65653


114
Molecule5_conf_sym_Ex_state
H         16.71465        4.59065       10.58900
H         15.31119        3.28931       12.16459
C         15.76983        4.17826       10.24763
C         14.98350        3.44902       11.14251
C         15.36616        4.38521        8.91579
H         16.00216        4.95573        8.24624
C         13.77356        2.93313       10.66947
N         12.80533        2.18680       11.34252
C         14.16004        3.86147        8.44817
C         13.35530        3.12913        9.32658
H         13.84965        4.01783        7.41900
C         11.79289        1.86963       10.45571
C         12.08725        2.44254        9.18542
C         10.60814        1.14554       10.66591
H         10.37036        0.71205       11.63181
C         11.20521        2.27559        8.12440
H         11.39094        2.76468        7.17594
H         13.25443       10.59691       -3.09554
C         13.39614        9.64613       -2.58967
C          9.74102        0.99338        9.59384
C         14.56322        8.91743       -2.82716
H         15.32235        9.29438       -3.50520
C         10.02781        1.51483        8.29788
C         12.40367        9.17627       -1.70883
C         14.71629        7.69666       -2.16062
H         12.39560        1.12282        6.18774
H         11.50727        9.76729       -1.54733
N         15.75591        6.77531       -2.22890
H         13.80844        1.72465        4.32837
C         12.56425        7.96144       -1.04188
C         13.72709        7.21439       -1.25939
C         15.47247        5.72237       -1.36488
H          8.82173        0.43139        9.73363
C         14.21107        5.94680       -0.75298
C         11.93604        1.13752        5.20643
C         16.23304        4.58845       -1.04984
C         12.77739        1.46070        4.10712
H         11.79977        7.59833       -0.36051
H         17.21288        4.42100       -1.48609
C          9.07390        1.31993        7.22826
C         13.69695        5.01720        0.15083
C         15.69613        3.67202       -0.15218
C         14.41349        3.84052        0.44251
H         12.76606        5.21802        0.66776
C         13.92070        2.84199        1.37815
H         14.68614        2.36824        1.99271
H         16.26739        2.78118        0.09544
C         10.52813        0.95888        5.05399
C         12.26439        1.59447        2.79692
H          8.03185        1.27308        7.54501
C          9.28318        1.18309        5.87075
C         12.63049        2.40560        1.60134
C         10.10058        0.86731        3.71895
C         10.91764        1.18134        2.64246
C          8.16932        1.34548        4.89398
C         11.34682        2.61025        0.85506
H          4.41268        7.93394       -1.27327
C          8.69562        1.08873        3.61778
H          6.46291        2.30567        5.87166
C         10.37544        1.77455        1.48036
C          6.93710        2.06757        4.92291
H         11.41827        4.21614       -0.61913
C         10.78664        3.55059       -0.04473
C          5.00883        7.03005       -1.34557
H          4.74043        6.50772        0.70828
C          8.16411        1.63758        2.46757
C          9.00488        1.97778        1.36928
C          6.38889        2.62981        3.75209
C          5.19750        6.22097       -0.23504
C          9.38260        3.77535       -0.13308
C          7.05158        2.50974        2.49435
N          5.58020        7.24731       -3.79499
C          8.44114        3.03573        0.63059
C          5.61553        6.64248       -2.55089
H          5.51478        3.26705        3.85536
H          9.06640        4.62696       -0.72768
C          7.11174        3.33100        1.25885
C          6.14553        4.26329        0.93773
H          6.24706        7.59547       -6.55221
C          5.99434        5.03710       -0.27041
C          6.34377        6.48930       -4.68311
C          6.62421        6.72040       -6.03289
C          6.38971        5.44986       -2.63117
H          5.38387        4.43754        1.69698
C          6.56594        4.65212       -1.50691
C          6.85313        5.35242       -4.00106
C          7.42002        5.78486       -6.69796
H          7.11393        3.72049       -1.58142
H          7.65410        5.94048       -7.74697
C          7.64971        4.43060       -4.68727
C          7.92837        4.65178       -6.03676
H          8.04797        3.56009       -4.17410
H          8.54766        3.94667       -6.58234
C         17.00016        6.95738       -2.95617
C         18.06467        7.69996       -2.13991
H         16.77568        7.49824       -3.88140
H         17.36301        5.96868       -3.25547
H         17.70740        8.69465       -1.85591
H         18.98500        7.81470       -2.72295
H         18.30028        7.14919       -1.22407
C          4.97008        8.53312       -4.09577
C          5.92732        9.70918       -3.87124
H          4.07593        8.63614       -3.47304
H          4.62430        8.50673       -5.13401
H          6.25613        9.74429       -2.82810
H          5.43205       10.65605       -4.11143
H          6.81427        9.61089       -4.50441
C         12.90959        1.71687       12.71606
C         13.64012        0.37414       12.82793
H         11.89710        1.64348       13.12488
H         13.42404        2.48890       13.29684
H         13.11340       -0.39989       12.26149
H         13.69926        0.05845       13.87488
H         14.65699        0.45360       12.43183


114
Molecule5_conf_asym_Ex_state
H         -1.30357        4.06763       -1.56281
C         -0.85227        4.21239       -0.58603
C          0.49194        3.89487       -0.38790
H          1.09319        3.50290       -1.20337
C          1.05828        4.08941        0.87625
C          0.25620        4.59692        1.93489
C         -1.09024        4.92300        1.74116
H         -1.70013        5.32287        2.54490
C         -1.63087        4.72208        0.46965
H         -2.67430        4.96706        0.29372
C          4.64377        3.76102        3.05118
H          5.54756        3.78157        3.64793
C          3.46018        4.23595        3.60417
C          4.73377        3.31672        1.70276
H          3.43811        4.58983        4.63019
C          2.32150        4.27555        2.78937
C          3.58413        3.41770        0.88941
C          2.38446        3.88290        1.42363
H          3.63631        3.11274       -0.15258
N          1.02911        4.68423        3.08905
C          5.98266        2.85630        1.12117
H          6.11500        3.11712        0.07108
C         11.22650        0.66074        2.85447
C          9.11273        1.08441        1.72792
C         10.49532        1.08197        1.70301
C          8.41905        0.72404        2.90675
C          9.12935        0.31381        4.02847
C         10.54738        0.31098        4.00712
C         12.47648        1.28933        2.87440
C          7.16921        1.38798        2.97762
C          8.32941        1.99833        0.98457
C          8.66968        0.50991        5.34089
C         11.24014        2.01206        0.95664
C         11.06007        0.54683        5.31153
C          7.01704        2.13166        1.67539
C         12.56547        2.12464        1.64079
C          9.87481        0.54546        6.23314
C          6.60741        1.40301        4.27946
C         13.10484        1.34133        4.15238
C         12.42194        0.96411        5.33495
C          7.34427        0.98869        5.43235
C          9.05324        2.76878        0.03539
C         10.46712        2.76200        0.00642
H         14.09307        1.78082        4.26558
H          5.62906        1.83183        4.45790
H         12.94173        1.10950        6.27363
H          6.88765        1.17333        6.40184
H         10.95328        3.41481       -0.70979
H          8.53931        3.46478       -0.62274
H         10.00431       -0.52378       10.02124
C         10.78005        0.21727        9.84827
C         10.80616        0.89138        8.59540
C         11.72003        0.45488       10.84447
H         11.67261       -0.08450       11.78513
C         11.78526        1.88177        8.38967
H         11.76389        2.47466        7.48250
C         12.71535        1.40942       10.59372
C         12.73919        2.13751        9.37342
N         13.76609        1.83120       11.39767
C         13.84921        3.06293        9.46723
C         14.45131        2.84685       10.73699
H         13.92696        4.20019        7.63104
C         14.37802        4.02912        8.60454
C         15.55908        3.59107       11.15643
C         15.48606        4.77073        9.01542
H         16.01263        3.43698       12.13030
C         16.06621        4.55149       10.27902
H         15.90470        5.52654        8.35797
H         16.92545        5.14291       10.58170
C          9.78113        0.59864        7.60350
H          8.79082        0.39340        8.01076
H          9.16805        8.87575       -1.10067
C         10.19604        8.59651       -1.30938
H         10.14174        6.83887       -0.05016
C         10.73801        7.45386       -0.71817
C         10.96961        9.39371       -2.17265
H         10.52894       10.28051       -2.61828
H         11.82503        4.81759        0.81285
C         12.06508        7.11392       -0.99719
C         12.75345        4.94282        0.26906
C         12.92939        6.02856       -0.57819
C         12.29600        9.07099       -2.46957
C         12.83041        7.92312       -1.87809
C         13.81523        4.02891        0.47859
C         14.18336        6.23840       -1.22142
H         12.88266        9.69677       -3.13422
N         14.10446        7.36814       -2.01268
C         15.07593        4.30364       -0.13417
C         15.27171        5.38110       -0.98359
H         15.90171        3.62394        0.05677
C         13.68469        2.89033        1.35228
H         16.24014        5.55162       -1.44238
H         14.59622        2.59855        1.87442
C         15.20678        7.96579       -2.75227
C         15.99804        8.97919       -1.91793
H         14.79223        8.43884       -3.64804
H         15.85592        7.15637       -3.09971
H         15.34929        9.79392       -1.58253
H         16.81324        9.40662       -2.51113
H         16.42743        8.49917       -1.03328
C         14.01324        1.39562       12.76245
C         13.25351        2.23007       13.80005
H         15.09221        1.44333       12.94191
H         13.73335        0.33978       12.83445
H         13.54627        3.28263       13.73731
H         13.46723        1.86994       14.81217
H         12.17437        2.16647       13.62982
C          0.59574        5.24844        4.35653
C          0.80265        6.76546        4.43466
H          1.14569        4.74125        5.15590
H         -0.45981        4.99390        4.49623
H          1.86078        7.01649        4.31244
H          0.46463        7.14882        5.40349
H          0.23934        7.27245        3.64521
