  25
1-Trans    CONF1    deltaG 0.000   Boltz. pop. 50.37  G(CENSO)= -777.45742162
C    1.7907632671   0.4115404860  -0.2356479722
C    2.0597187436   1.0534708218   0.9720381317
H    1.5054096411   1.9194247329   1.3055241457
C    3.0849240850   0.5103080555   1.7127684129
H    3.3457307533   0.9634653368   2.6598095859
C    3.8101506961  -0.6211353147   1.2794442290
H    4.6045694599  -1.0010186236   1.9072774133
C    3.5308867405  -1.2442259779   0.0858302128
H    4.0842483245  -2.1106865348  -0.2496033008
C    2.4941902953  -0.7071471658  -0.6841957896
N    1.9889380542  -1.0852897484  -1.8990036646
N    1.0446707508  -0.2896275461  -2.2146965652
N    0.9038149408   0.5971223786  -1.2410867114
O    0.0245079623   1.6020706554  -1.3734089583
C   -1.2215359175   1.3462164055  -0.8875570247
H   -1.8417907595   2.2220312394  -1.0274742238
C   -1.6508269014   0.2236597996  -0.3215186051
H   -1.0293214927  -0.6523245232  -0.1909969375
C   -3.0447239394   0.1718053241   0.1502164968
O   -3.8435422928   1.0728305665   0.0718031280
O   -3.3148906310  -1.0122186630   0.6852709687
C   -4.6319446797  -1.2103646088   1.1943456101
H   -4.8555138994  -0.5158543595   2.0040758526
H   -4.6547207691  -2.2273861315   1.5747561162
H   -5.3832946771  -1.0988786364   0.4126626145
  25
1-Trans    CONF2    deltaG 0.370   Boltz. pop. 26.96  G(CENSO)= -777.45683144
C    1.7598729267   0.3630988370  -0.1384907148
C    1.9951071430   1.1159479719   1.0109545468
H    1.3619138699   1.9421669738   1.3022417506
C    3.0900806719   0.7347913492   1.7529055472
H    3.3270304831   1.2795680338   2.6569606955
C    3.9164886179  -0.3455958144   1.3743533782
H    4.7621777192  -0.5968762177   1.9998308513
C    3.6698513961  -1.0794531632   0.2378974936
H    4.3006612710  -1.9078429987  -0.0541713359
C    2.5622558956  -0.7087738353  -0.5313583803
N    2.0634037998  -1.2269982846  -1.6960879214
N    1.0320259233  -0.5577722869  -2.0323315379
N    0.8287866090   0.3811379175  -1.1206161848
O   -0.1515372932   1.2805000064  -1.2937099880
C   -1.3512470705   0.9447788538  -0.7384997869
H   -2.0512576187   1.7477748589  -0.9245127617
C   -1.6370104066  -0.1692062087  -0.0726802112
H   -0.9142970350  -0.9588998324   0.0849014096
C   -2.9686569406  -0.4194930382   0.4995392318
O   -3.2436272889  -1.4328672846   1.0918838818
O   -3.8240704913   0.5770917779   0.3015617500
C   -5.1459435846   0.4135145877   0.8102772851
H   -5.6802204866   1.3221853761   0.5488885218
H   -5.1457084817   0.2929779206   1.8933551567
H   -5.6448072961  -0.4424618435   0.3559638538
  25
1-Trans    CONF3    deltaG 0.749   Boltz. pop. 14.23  G(CENSO)= -777.45622821
C    2.0630817951   0.4024566431  -0.0779093951
C    2.3625359102   0.6577212791   1.2593227871
H    1.6524483705   1.1121866114   1.9356827281
C    3.6271738590   0.2923149019   1.6606825967
H    3.9226733621   0.4650964678   2.6868367145
C    4.5555712443  -0.3002944434   0.7769831384
H    5.5345759298  -0.5649998132   1.1525641184
C    4.2442220693  -0.5459049352  -0.5396694742
H    4.9529679736  -0.9996420577  -1.2188015767
C    2.9645522412  -0.1806205484  -0.9693528650
N    2.3644103269  -0.2845954299  -2.1950318205
N    1.1844797254   0.1906941361  -2.1135021928
N    0.9800807762   0.5884436454  -0.8667993377
O   -0.1540589917   1.2221043328  -0.5394968182
C   -1.1950849335   0.3802945957  -0.2732900682
H   -0.9648649877  -0.6796498880  -0.2481247177
C   -2.4020404896   0.8868948759  -0.0524806313
H   -2.5877371997   1.9523383234  -0.0999624559
C   -3.5100575652  -0.0283655727   0.2576234293
O   -3.4171369547  -1.2275024348   0.3582771502
O   -4.6431878382   0.6442991071   0.4141847167
C   -5.8146323741  -0.1095646298   0.7158934456
H   -5.7095595441  -0.6531695957   1.6547120180
H   -6.0508462934  -0.8160105057  -0.0798257735
H   -6.6198655804   0.6135850426   0.8064755620
  25
1-Trans    CONF4    deltaG 1.059   Boltz. pop.  8.44  G(CENSO)= -777.45573464
C    1.9671677889   0.0350319860   0.4129600456
C    2.3022990242   1.3626293814   0.1505909533
H    1.6478130348   2.1858915399   0.3999896746
C    3.5273442555   1.5541716148  -0.4466656493
H    3.8483690751   2.5615560488  -0.6756262278
C    4.3829414059   0.4787538370  -0.7715934196
H    5.3327200083   0.6942235670  -1.2418630298
C    4.0387656646  -0.8251703398  -0.5032011384
H    4.6928602885  -1.6502848616  -0.7498549380
C    2.7990820472  -1.0428693423   0.1065596373
N    2.1806230155  -2.1995484863   0.4971541435
N    1.0526454866  -1.9047139291   1.0132404108
N    0.9017625093  -0.5902722678   0.9638194744
O   -0.1815604286  -0.0137741431   1.5009955140
C   -1.2791092217  -0.0577497932   0.6854840769
H   -1.1171616488  -0.4767779378  -0.3007738661
C   -2.4386125141   0.4077881382   1.1355929704
H   -2.5289407350   0.8057491068   2.1382145433
C   -3.6622774822   0.4101039311   0.3215300153
O   -4.7205443221   0.8184712893   0.7301651095
O   -3.4812226138  -0.0857595789  -0.8975852049
C   -4.6146374830  -0.1325323152  -1.7606629987
H   -4.2621122620  -0.5673781960  -2.6913139992
H   -5.0101208829   0.8644923823  -1.9542589986
H   -5.4066106129  -0.7564170707  -1.3469063528
  25
1-Cis      CONF1    deltaG 0.000   Boltz. pop. 74.44  G(CENSO)= -777.45351849
C    1.8069015344   0.0656549949   0.2900644561
C    2.1773306929   0.2518078113  -1.0410128208
H    1.4565140107   0.4568604795  -1.8199451422
C    3.5269573595   0.1609517626  -1.2951079815
H    3.8810596031   0.2968718822  -2.3081953707
C    4.4687475233  -0.1033941523  -0.2765257480
H    5.5158761845  -0.1638830147  -0.5402693078
C    4.0868744592  -0.2821086877   1.0323470249
H    4.8063280538  -0.4834485137   1.8142805300
C    2.7195533833  -0.1923060509   1.3136719281
N    2.0336385912  -0.3158669052   2.4914164456
N    0.7907465360  -0.1496297200   2.2594628482
N    0.6332970720   0.0627742496   0.9624849166
O   -0.5769519820   0.3547801677   0.4650150367
C   -1.3332125064  -0.7515736751   0.2138230089
H   -0.8829205958  -1.6997693924   0.4846254032
C   -2.5487034262  -0.6818460630  -0.3208562319
H   -3.0632387157  -1.6211292518  -0.4666257589
C   -3.2248819260   0.5612976683  -0.7172040493
O   -2.7653419683   1.6723725979  -0.6311305530
O   -4.4366507454   0.2955649046  -1.1964228881
C   -5.2244843785   1.4031619341  -1.6239145655
H   -6.1678178440   0.9850661166  -1.9628951238
H   -4.7494005550   1.9372469447  -2.4469816049
H   -5.4106618967   2.1012223697  -0.8078788909
  25
1-Cis      CONF2    deltaG 0.630   Boltz. pop. 25.58  G(CENSO)= -777.45251514
C    1.7181396701  -0.0174192827   0.1325786897
C    1.9723210700   1.3237602694  -0.1505432154
H    1.1896057304   2.0156954416  -0.4279577576
C    3.2908638492   1.7064955856  -0.0555048962
H    3.5555593012   2.7345679532  -0.2633591845
C    4.3130372855   0.8014480968   0.3056802841
H    5.3304182693   1.1635699838   0.3642178247
C    4.0455615068  -0.5192222624   0.5797016418
H    4.8270639803  -1.2144076286   0.8543151420
C    2.7119120791  -0.9306038645   0.4872012129
N    2.1315477157  -2.1532358207   0.6901643317
N    0.8776033163  -2.0493137895   0.4830079422
N    0.6101367449  -0.7923843948   0.1661104876
O   -0.6327561907  -0.4306212457  -0.1817882987
C   -1.4275712719  -0.1565438067   0.8932428101
H   -0.9686077342  -0.3133751693   1.8627714468
C   -2.6820906179   0.2704893819   0.7862004355
H   -3.2006275394   0.4435649452   1.7185889664
C   -3.4629231417   0.5477595703  -0.4276798571
O   -4.5980626609   0.9548097128  -0.3859256109
O   -2.8008338598   0.3158605042  -1.5519128370
C   -3.4867699092   0.5780046548  -2.7744052197
H   -2.7815199541   0.3447747614  -3.5666020452
H   -3.7834985443   1.6241024595  -2.8497447154
H   -4.3705178897  -0.0511286101  -2.8793186482
  25
2-Trans    CONF1    deltaG 0.000   Boltz. pop. 74.40  G(CENSO)= -777.47286504
C    2.4856122254   0.3956208113  -0.0001812900
C    3.8404906016   0.0971392158  -0.0017576423
H    4.5919717858   0.8740212168  -0.0027148081
C    4.1583018686  -1.2435073588  -0.0021294387
H    5.1955780435  -1.5479391507  -0.0034033702
C    3.1555930715  -2.2316321003  -0.0009560000
H    3.4512895273  -3.2720557702  -0.0013520762
C    1.8106302881  -1.9244101711   0.0005873046
H    1.0570653407  -2.6993621098   0.0013867781
C    1.4934913273  -0.5672870580   0.0009569660
N    0.3182934238   0.1350792574   0.0020881715
N    0.5457392043   1.4617658024   0.0016102905
N    1.8226495065   1.6218059389   0.0002922410
O    2.3729754451   2.7292462772  -0.0005628957
C   -0.9630285384  -0.3610504299   0.0022614308
H   -1.0091843555  -1.4417629700   0.0035008545
C   -2.0714098481   0.3838964332   0.0007849676
H   -2.0385991111   1.4645579998  -0.0008276071
C   -3.3744351240  -0.2926082064   0.0008202763
O   -3.5420344055  -1.4892881624   0.0041446501
O   -4.3651427440   0.5923044330  -0.0034916881
C   -5.6954104357   0.0827575264  -0.0042172594
H   -6.3480678941   0.9509407704  -0.0103410553
H   -5.8958381031  -0.5137748311   0.8858979988
H   -5.8915075106  -0.5230423554  -0.8889934772
  25
2-Trans    CONF2    deltaG 0.847   Boltz. pop. 17.82  G(CENSO)= -777.47151564
C    2.4511270604   0.3571150635   0.0000227360
C    3.7771154610  -0.0505995068  -0.0006136561
H    4.5900403465   0.6615982212  -0.0003081449
C    3.9847714199  -1.4127503641  -0.0016839912
H    4.9937401032  -1.8005933365  -0.0022583675
C    2.9047903685  -2.3163521397  -0.0020670107
H    3.1144663680  -3.3774266436  -0.0029152955
C    1.5896658561  -1.9003517307  -0.0014128162
H    0.7749578661  -2.6106442092  -0.0017318063
C    1.3838811255  -0.5218624056  -0.0003676733
N    0.2699036613   0.2728317558   0.0004034453
N    0.6043487522   1.5763728164   0.0012243950
N    1.8902908969   1.6327513855   0.0010107151
O    2.5292586539   2.6918544038   0.0016570597
C   -1.0489401554  -0.1217628332   0.0001366060
H   -1.1673399244  -1.1961641412   0.0000621722
C   -2.0872415867   0.7189875941   0.0000760553
H   -1.9459068594   1.7908748113   0.0001118437
C   -3.4808451963   0.2615098745   0.0003629502
O   -4.4180319736   1.0221920673   0.0010444098
O   -3.6062600215  -1.0627759284  -0.0003889474
C   -4.9278376668  -1.5946912897   0.0002147931
H   -4.8148483963  -2.6750609613  -0.0035656938
H   -5.4835663847  -1.2868762741  -0.8854330450
H   -5.4801168877  -1.2927574941   0.8900539597
  25
2-Trans    CONF3    deltaG 1.572   Boltz. pop.  5.24  G(CENSO)= -777.47035960
C    2.4675691551   0.3861969916  -0.0002451090
C    3.7040632276  -0.2379568245  -0.0018016563
H    4.6231553000   0.3309685658  -0.0005366273
C    3.6814389834  -1.6158662794  -0.0047566376
H    4.6102225759  -2.1689512644  -0.0060543855
C    2.4643674817  -2.3175966513  -0.0058673237
H    2.4866652574  -3.3989839880  -0.0079265791
C    1.2372901214  -1.6841920174  -0.0043000390
H    0.3287096175  -2.2644698268  -0.0049551607
C    1.2579669780  -0.2891501627  -0.0014979306
N    0.3061018347   0.6995520935   0.0019007190
N    0.8834400365   1.9235847230   0.0053114772
N    2.1526975747   1.7432552262   0.0039267269
O    2.9808375743   2.6635543876   0.0062517314
C   -1.0679365424   0.6749882831   0.0043736706
H   -1.4944418987   1.6697174604   0.0140192860
C   -1.8566525305  -0.4032799587  -0.0040123441
H   -1.4910414196  -1.4179315456  -0.0155730209
C   -3.3123911885  -0.2020664911   0.0019218306
O   -3.8723726218   0.8675605615   0.0158085660
O   -3.9467523525  -1.3697771940  -0.0080406630
C   -5.3713574269  -1.3384176485  -0.0020355531
H   -5.6928161194  -2.3757964099  -0.0237204782
H   -5.7643088840  -0.8202782518  -0.8767820480
H   -5.7569126836  -0.8595945388   0.8980532286
  25
2-Trans    CONF4    deltaG 2.002   Boltz. pop.  2.54  G(CENSO)= -777.46967508
C    2.4229524271   0.4646168763  -0.0002385755
C    3.7168744750  -0.0300908880  -0.0013545031
H    4.5730838692   0.6296216624  -0.0032438260
C    3.8357231745  -1.4030136538   0.0002967719
H    4.8162830944  -1.8579028264  -0.0004830705
C    2.6969439325  -2.2261714822   0.0033932249
H    2.8296019385  -3.2996023023   0.0051363708
C    1.4116902431  -1.7217018331   0.0043947708
H    0.5676714160  -2.3922955263   0.0073380950
C    1.2886608836  -0.3317172504   0.0021058308
N    0.2403615780   0.5537568424   0.0029724010
N    0.6891461735   1.8300623812   0.0018232983
N    1.9703261276   1.7819322865  -0.0002522187
O    2.6975248171   2.7845487614  -0.0019301358
C   -1.1268083426   0.3906247137   0.0032656937
H   -1.6405136861   1.3419617921   0.0108563062
C   -1.7927354286  -0.7682766374  -0.0056214680
H   -1.3066114993  -1.7309676635  -0.0157784590
C   -3.2598161265  -0.8336131311  -0.0057393269
O   -3.8646768995  -1.8784547923  -0.0207507604
O   -3.8461361976   0.3583527659   0.0122123827
C   -5.2709453109   0.3872532096   0.0122190081
H   -5.6800415904  -0.0731074074  -0.8869829003
H   -5.5473355243   1.4373707028   0.0366400682
H   -5.6812100180  -0.1146130430   0.8883592562
  25
2-Cis      CONF1    deltaG 0.000   Boltz. pop. 42.76  G(CENSO)= -777.46165634
C    1.8197627241  -0.8380897500   0.3969146762
C    2.9961042413  -0.2516553003   0.8430938706
H    3.7700329035  -0.8324329093   1.3248133039
C    3.1132070095   1.1019732139   0.6209166820
H    4.0025094011   1.6243503539   0.9449313887
C    2.0993126432   1.8196181243  -0.0422774979
H    2.2430880477   2.8766485109  -0.2213299125
C    0.9324533375   1.2287695134  -0.4770490036
H    0.1860599651   1.7999062210  -1.0071699677
C    0.7990678966  -0.1362457179  -0.2219651152
N   -0.1418681120  -1.0802321419  -0.5238270338
N    0.2745705757  -2.3119691824  -0.1642078195
N    1.4222534909  -2.1713636122   0.3966770379
O    2.0774990011  -3.1145880010   0.8647225185
C   -1.3240108494  -1.0042369369  -1.2461958336
H   -1.4538815521  -1.8304541364  -1.9337771221
C   -2.2554412798  -0.0499774367  -1.1821102882
H   -3.0633834287  -0.1234345174  -1.8974106471
C   -2.3575509128   1.0026487175  -0.1582090315
O   -1.6916490468   1.0727091595   0.8451136732
O   -3.3281285925   1.8553782598  -0.4640426445
C   -3.5901911019   2.9055383073   0.4640707904
H   -3.8910495042   2.5134392917   1.4354056463
H   -4.4065644928   3.4815575308   0.0385270001
H   -2.7203943469   3.5493639016   0.5934642303
  25
2-Cis      CONF2    deltaG 0.327   Boltz. pop. 24.63  G(CENSO)= -777.46113570
C    1.8609145903  -0.6503860130   0.1451275153
C    3.1738213493  -1.0578843084  -0.0464240373
H    3.4643841235  -2.0949483878   0.0452377706
C    4.0720703308  -0.0614009838  -0.3591347153
H    5.1116161770  -0.3094264777  -0.5219439557
C    3.6630055874   1.2813749096  -0.4750161588
H    4.4023166731   2.0303963511  -0.7247729348
C    2.3550619230   1.6763162537  -0.2868966075
H    2.0589250684   2.7108426646  -0.3892005250
C    1.4502875195   0.6658680885   0.0358123484
N    0.1082700574   0.6416290783   0.2922965472
N   -0.3092063350  -0.6063471118   0.5646212924
N    0.7185140878  -1.3751251132   0.4712917515
O    0.6784753536  -2.5994273503   0.6642305853
C   -0.7525399129   1.7250795176   0.3340122375
H   -0.2328746107   2.6642100756   0.4674825837
C   -2.0835011614   1.7117355723   0.2909183652
H   -2.5778592983   2.6583488797   0.4654481748
C   -2.9892034116   0.5592252033   0.0832936608
O   -3.9734171364   0.3727117245   0.7522847887
O   -2.6366028381  -0.1829214003  -0.9525026297
C   -3.4006785704  -1.3612802733  -1.1998587862
H   -2.9511389179  -1.8301177689  -2.0700847954
H   -4.4429778241  -1.1250204412  -1.4129213778
H   -3.3530608818  -2.0472011449  -0.3542227928
  25
2-Cis      CONF3    deltaG 0.492   Boltz. pop. 18.63  G(CENSO)= -777.46087180
C    1.6157930227  -0.8505071267   0.2827236069
C    2.7210318831  -0.9018550987  -0.5562851658
H    3.4416744361  -1.7049119211  -0.4921776172
C    2.8398361518   0.1314770346  -1.4577073671
H    3.6756403585   0.1530452987  -2.1429436389
C    1.8970555463   1.1775998641  -1.4925874054
H    2.0408545348   1.9836610230  -2.1994140210
C    0.8022321068   1.2191426071  -0.6567688261
H    0.1138253931   2.0512666664  -0.6889255043
C    0.6655079692   0.1552826318   0.2366165389
N   -0.2214479430  -0.1557828714   1.2266213802
N    0.1594870527  -1.2654161363   1.8893031714
N    1.2354785107  -1.6879863941   1.3257701758
O    1.8436443703  -2.7091064170   1.6826385649
C   -1.3338519304   0.5276494075   1.7050611305
H   -1.3972280920   0.5359771488   2.7858929071
C   -2.2524892627   1.1695066833   0.9825139854
H   -2.9787523188   1.7513294392   1.5339627257
C   -2.4440346268   1.1694991633  -0.4813368461
O   -3.0269279905   2.0481002144  -1.0651514658
O   -1.9497690187   0.0869002166  -1.0617808066
C   -2.0470291402  -0.0064924375  -2.4816942942
H   -1.5641081191  -0.9411442657  -2.7503988265
H   -1.5327440978   0.8207563237  -2.9704328398
H   -3.0867099018  -0.0273375938  -2.8074502437
  25
2-Cis      CONF4    deltaG 0.662   Boltz. pop. 13.98  G(CENSO)= -777.46060113
C   -1.5094713995   1.1546797999   1.1301106924
C   -2.4020667747   2.0805142982   1.6513227972
H   -2.4061500817   2.3347881913   2.7018490945
C   -3.2739091665   2.6480773036   0.7474856460
H   -3.9962742276   3.3772968233   1.0866842029
C   -3.2414891658   2.3015351849  -0.6168919089
H   -3.9415211850   2.7765106821  -1.2909501047
C   -2.3460527787   1.3841282902  -1.1264293016
H   -2.3257955008   1.1400881874  -2.1792823493
C   -1.4732292905   0.8057414597  -0.2069681003
N   -0.4671457753  -0.1143065565  -0.3077569055
N    0.0930899897  -0.3522797908   0.8910829646
N   -0.5129386962   0.3980839879   1.7421845279
O   -0.2430830757   0.4191153040   2.9520109936
C   -0.0922708639  -0.8045213388  -1.4461312655
H   -0.8887623813  -0.8631705946  -2.1762985295
C    1.0644550134  -1.4196268975  -1.6930356434
H    1.1030678730  -2.0094372897  -2.5996660806
C    2.3145187948  -1.3238468378  -0.9113774615
O    2.6869056938  -0.3536703163  -0.3051325271
O    3.0185981711  -2.4443227197  -1.0291374209
C    4.2941394065  -2.4832305736  -0.3935115742
H    4.7027413767  -3.4671097226  -0.6051132584
H    4.2069073474  -2.3515063625   0.6847375179
H    4.9623068951  -1.7200503323  -0.7927239165
  48
6-E        CONF1    deltaG 0.000   Boltz. pop. 93.98  G(CENSO)=-1149.53073748
N    1.1592133737  -1.3790008344   0.0543524419
H    1.0157712840  -1.6378589619  -0.9211462671
C    2.4438931810  -0.8561616047   0.4665407552
H    2.4351811553  -0.8050038354   1.5608728511
C    3.5738742245  -1.7759475001   0.0177417989
H    3.5431286158  -1.8775844884  -1.0726287463
H    3.4174304797  -2.7729528650   0.4343277953
C    4.9270647985  -1.2190469219   0.4440325029
H    4.9913674197  -1.2184601617   1.5369785680
H    5.7233084447  -1.8747029565   0.0871573130
C    5.1297706535   0.1980843538  -0.0783764293
H    5.1803037620   0.1798556351  -1.1717236450
H    6.0838677944   0.5985980932   0.2694598186
C    3.9949434105   1.1169354362   0.3590000832
H    4.1273904240   2.1174084071  -0.0573604462
H    4.0083775376   1.2228754843   1.4500927746
C    2.6378620468   0.5720059008  -0.0791493071
H    2.6165802166   0.5252402518  -1.1709741928
N    1.5719052728   1.4431222009   0.3441820038
H    1.5968604641   1.8023913335   1.2860398832
C    0.4863940436   1.7161766785  -0.4202567717
O    0.3281699490   1.3104049903  -1.5517356070
O   -0.3533749734   2.4975376435   0.2574402859
C   -1.6329919133   2.9268614674  -0.2773251222
C   -1.4524504634   3.7743911381  -1.5310941155
H   -1.1113149802   3.1913445106  -2.3828576261
H   -0.7439942431   4.5855698532  -1.3553608052
H   -2.4090385741   4.2262312358  -1.7965642223
C   -2.5473570281   1.7337867878  -0.5278688831
H   -3.5397985903   2.0950679451  -0.8002766736
H   -2.6537673269   1.1290273743   0.3738865412
H   -2.1929042517   1.0965859981  -1.3349063206
C   -2.2022924259   3.7839843476   0.8471299498
H   -2.3155751987   3.2074093601   1.7662706411
H   -3.1855091458   4.1595345091   0.5646858190
H   -1.5627872248   4.6431238748   1.0549816649
C    0.0956491898  -1.3842891843   0.8114857382
H    0.2460871968  -1.0870615187   1.8438898570
C   -1.1901102529  -1.7365058154   0.4010885814
C   -2.2196335835  -1.6860477270   1.4078256522
O   -3.5005556773  -1.9539489925   0.9920007556
O   -2.0845514108  -1.4296624960   2.5786504548
C   -3.7820234860  -2.2588356567  -0.2842941646
H   -4.8394421250  -2.4345444028  -0.4311406053
C   -2.8771349079  -2.3421444637  -1.2611671282
H   -3.1888120452  -2.5982440234  -2.2635138393
C   -1.4745537630  -2.0872238051  -0.9732187641
O   -0.6038452488  -2.1663790026  -1.8429461573
  48
6-E        CONF2    deltaG 1.977   Boltz. pop.  3.34  G(CENSO)=-1149.52758621
N    0.9938590074  -1.5258063535   0.0445152729
H    1.0725339688  -2.2326948687  -0.6860106004
C    2.1482383478  -0.7119926090   0.3679525768
H    1.9401781944  -0.2026340732   1.3110714438
C    3.3787958194  -1.5985009210   0.5379538333
H    3.5256237132  -2.1877758446  -0.3744300891
H    3.2006834813  -2.3078914228   1.3485551270
C    4.6263485964  -0.7679529693   0.8103418310
H    4.5198007305  -0.2524688451   1.7699710146
H    5.4909622490  -1.4274496135   0.9054461425
C    4.8529561357   0.2556273450  -0.2952547640
H    5.0582772595  -0.2642617403  -1.2370776302
H    5.7344204242   0.8618294855  -0.0772360759
C    3.6361381737   1.1588710906  -0.4598094348
H    3.7850879623   1.8581620251  -1.2852401498
H    3.5001811894   1.7549127997   0.4445275123
C    2.3746039858   0.3394343898  -0.7353101820
H    2.5372835693  -0.2111618129  -1.6676821413
N    1.1984861835   1.1471244592  -0.9820416600
H    0.7589472423   1.0659488220  -1.8836349175
C    0.6366675597   1.9853891381  -0.0807221197
O    1.0423073085   2.1474117976   1.0524678547
O   -0.4181709237   2.5910293303  -0.6236574558
C   -1.2664343297   3.5087561446   0.1169795233
C   -2.3424018217   3.8741392605  -0.8988657989
H   -1.9126376617   4.3495224887  -1.7817586312
H   -3.0490277731   4.5736641568  -0.4530647113
H   -2.9011299397   2.9932180196  -1.2181267995
C   -1.9076486410   2.8256848287   1.3189468496
H   -2.3915033441   1.8912313182   1.0311975799
H   -2.6765748039   3.4808011848   1.7303433541
H   -1.1924701824   2.6163534132   2.1106277720
C   -0.4899139441   4.7560607522   0.5215968543
H    0.2607953040   4.5484305234   1.2804928999
H   -1.1825114227   5.4929086828   0.9304522053
H    0.0004035050   5.2081691080  -0.3420573976
C   -0.1998263687  -1.3520941839   0.5412919601
H   -0.2903909605  -0.5933191404   1.3115645428
C   -1.3408594642  -2.0673208661   0.1692862926
C   -2.5605437743  -1.7355847465   0.8604481137
O   -3.6859604443  -2.4299413412   0.4903669995
O   -2.7068797509  -0.9133521139   1.7310624849
C   -3.6562366666  -3.3694371338  -0.4672040783
H   -4.6306894510  -3.8120056514  -0.6257875236
C   -2.5644737895  -3.7239936987  -1.1476491855
H   -2.6269401853  -4.4922530815  -1.9048150463
C   -1.2936409614  -3.0770186234  -0.8647835945
O   -0.2599020304  -3.3762244663  -1.4697812901
  48
6-E        CONF3    deltaG 2.267   Boltz. pop.  2.05  G(CENSO)=-1149.52712420
N    0.9452482373  -1.0634604068   0.9337162023
H    0.3533601232  -0.5828168507   1.6089900807
C    2.3384638687  -0.6608813595   0.8304237340
H    2.6218121550  -0.3413864918   1.8384550119
C    3.2743268397  -1.7871497791   0.4087241081
H    3.0253881053  -2.1355262364  -0.5984990203
H    3.1528460547  -2.6381823258   1.0822433767
C    4.7173822794  -1.2940224457   0.4117232846
H    5.0108546980  -1.0289677097   1.4325245268
H    5.3801295416  -2.1020894267   0.0970917369
C    4.8846605972  -0.0848473058  -0.5009526523
H    4.7016379496  -0.3856669258  -1.5373929845
H    5.9123299347   0.2812076626  -0.4607238178
C    3.9229723223   1.0364107192  -0.1242012207
H    4.0120216273   1.8709131139  -0.8225070599
H    4.1833136423   1.4239312338   0.8677207957
C    2.4762479595   0.5508291613  -0.1104492209
H    2.2023545150   0.2278339418  -1.1184358444
N    1.5798972451   1.6160153391   0.2645095648
H    1.8244428305   2.1816344634   1.0627352465
C    0.3853204854   1.8368807648  -0.3365241802
O   -0.0311538850   1.2066066480  -1.2847363455
O   -0.2382360622   2.8481616044   0.2674099726
C   -1.5198091557   3.3631592722  -0.1790591559
C   -2.6130678139   2.3092072528  -0.0524287059
H   -2.4952372237   1.4991697222  -0.7685022478
H   -3.5810480969   2.7780125717  -0.2338903942
H   -2.6326101725   1.8844991181   0.9516373340
C   -1.7881728301   4.5026205709   0.7976009933
H   -2.7398895600   4.9773040496   0.5601870035
H   -1.0099723481   5.2652929739   0.7418353187
H   -1.8427084536   4.1401457150   1.8251254423
C   -1.4226248722   3.9134560832  -1.5971582485
H   -1.2884909988   3.1302634998  -2.3394402622
H   -0.5988657874   4.6239305557  -1.6849452712
H   -2.3433815759   4.4462408642  -1.8377940770
C    0.3115740351  -1.8545016784   0.1115748310
H    0.9052589080  -2.3679406231  -0.6356428381
C   -1.0665602279  -2.0760437665   0.1246946462
C   -1.5746492600  -3.0209475827  -0.8369802697
O   -2.9384483081  -3.1738895720  -0.8872618442
O   -0.9342755105  -3.6963038511  -1.6034144290
C   -3.7594071485  -2.4771828697  -0.0869560837
H   -4.7984052639  -2.7151861217  -0.2723922953
C   -3.3562243496  -1.5969932319   0.8316249996
H   -4.0844908833  -1.0788437329   1.4387083997
C   -1.9369977882  -1.3440929947   1.0155607637
O   -1.5198008583  -0.5507375239   1.8661194236
  48
6-Z        CONF1    deltaG 0.000   Boltz. pop. 94.70  G(CENSO)=-1149.52967981
N    1.1452693441  -1.4178459218   0.0645350943
H    1.0259881868  -1.7011110303  -0.9040362374
C    2.4324188922  -0.8923894670   0.4690332678
H    2.4288590473  -0.8321633143   1.5626545870
C    3.5583400447  -1.8168491667   0.0209109863
H    3.5152273919  -1.9345010217  -1.0675360258
H    3.4078553687  -2.8078793266   0.4536326891
C    4.9165748084  -1.2535580418   0.4217749446
H    4.9961832316  -1.2382464668   1.5135324332
H    5.7079383918  -1.9138216778   0.0625174482
C    5.1114305037   0.1562277221  -0.1228887854
H    5.1481394363   0.1232059478  -1.2164099646
H    6.0697822522   0.5614599829   0.2073393132
C    3.9829878638   1.0812145319   0.3175962865
H    4.1090566705   2.0754720035  -0.1153729078
H    4.0131284927   1.2030886239   1.4066772006
C    2.6189119944   0.5309581457  -0.0915313469
H    2.5775133371   0.4743658328  -1.1824756404
N    1.5613421310   1.4060601485   0.3451238991
H    1.6175103332   1.7918198602   1.2750329083
C    0.4647208778   1.6854534417  -0.4013254919
O    0.2722617374   1.2589936958  -1.5197305672
O   -0.3435284228   2.4966814692   0.2796380307
C   -1.6146901298   2.9634998581  -0.2434323433
C   -1.4234696443   3.7783861211  -1.5172153013
H   -0.6807069881   4.5643087430  -1.3705575301
H   -2.3663832737   4.2622715258  -1.7749786077
H   -1.1214221963   3.1657396026  -2.3629160648
C   -2.5767848292   1.8008737476  -0.4527697722
H   -3.5601039729   2.1930749731  -0.7153587665
H   -2.6884133327   1.2184766441   0.4627919545
H   -2.2602353422   1.1351956689  -1.2527828453
C   -2.1324387180   3.8651799379   0.8712588618
H   -3.1060679663   4.2704700735   0.5969444652
H   -1.4581570935   4.7042131703   1.0488399648
H   -2.2506946193   3.3133284497   1.8048053924
C    0.0698374066  -1.3609925525   0.8040791414
H    0.2160221057  -1.0312291367   1.8272567099
C   -1.2306838577  -1.6798442388   0.4213656499
C   -1.5040791020  -2.0737721212  -0.9299119810
O   -2.8080822279  -2.3016757308  -1.2693673371
O   -0.6898697199  -2.2287128241  -1.8149247301
C   -3.7977809974  -2.1758640583  -0.3676462327
H   -4.7640349640  -2.3925851936  -0.8031740178
C   -3.6217638133  -1.8302683713   0.9082172919
H   -4.4772633801  -1.7554057412   1.5641530668
C   -2.2843201076  -1.5491634516   1.4173956724
O   -2.0819784875  -1.2237554341   2.5812893905
  48
6-Z        CONF2    deltaG 1.948   Boltz. pop.  3.54  G(CENSO)=-1149.52657574
N    0.9472605607  -1.5351479085   0.0237627695
H    1.0457099531  -2.2471220747  -0.6947246255
C    2.1054627843  -0.7250321682   0.3472758379
H    1.9008021852  -0.2160665715   1.2910140856
C    3.3291039523  -1.6216425609   0.5155305246
H    3.4681761371  -2.2135514271  -0.3965167196
H    3.1461380652  -2.3283482294   1.3274134580
C    4.5857903694  -0.8037429797   0.7825046730
H    4.4884973299  -0.2857678068   1.7417193528
H    5.4437462337  -1.4722573269   0.8749412074
C    4.8176854512   0.2152225152  -0.3260755611
H    5.0119192153  -0.3089576905  -1.2678732914
H    5.7068754208   0.8122428034  -0.1143473885
C    3.6098381652   1.1311962488  -0.4852479618
H    3.7624475237   1.8291159458  -1.3112061849
H    3.4848580934   1.7284933735   0.4198651915
C    2.3371969522   0.3264499043  -0.7543631962
H    2.4867888606  -0.2233542709  -1.6893734827
N    1.1691731001   1.1493021812  -0.9897839982
H    0.7413194043   1.1031223185  -1.8993971706
C    0.6334319001   2.0013992676  -0.0853810416
O    1.0384326898   2.1402471664   1.0510270220
O   -0.3979969279   2.6469707028  -0.6276140652
C   -1.2036722158   3.6025750885   0.1126794154
C   -2.2621367817   4.0158457796  -0.9030273984
H   -1.8099568225   4.4590183209  -1.7914155591
H   -2.9275946993   4.7572076593  -0.4614358512
H   -2.8692489690   3.1640452333  -1.2126470403
C   -1.8736386034   2.9500611470   1.3162885841
H   -1.1705275488   2.7262095220   2.1147598137
H   -2.3831536925   2.0276944150   1.0336829657
H   -2.6250436347   3.6318634214   1.7166659598
C   -0.3710503357   4.8140764317   0.5152055324
H    0.3805632338   4.5696760826   1.2621815243
H   -1.0268744319   5.5756339017   0.9391338734
H    0.1259462355   5.2523985875  -0.3517634950
C   -0.2475933549  -1.3560585435   0.5173187091
H   -0.3376578065  -0.5846191371   1.2750723198
C   -1.4045339856  -2.0616394289   0.1847093305
C   -1.3536161228  -3.0884039826  -0.8137819435
O   -2.5120868640  -3.7532744584  -1.0977781831
O   -0.3747892163  -3.4343340886  -1.4430962963
C   -3.6616948587  -3.4568798443  -0.4647703099
H   -4.4772488113  -4.0798578539  -0.8066198093
C   -3.7903620788  -2.5136843258   0.4687769343
H   -4.7547548710  -2.3423693963   0.9251552285
C   -2.6386287166  -1.7160083870   0.8750040602
O   -2.7194274773  -0.8363906908   1.7244218873
  48
6-Z        CONF3    deltaG 2.461   Boltz. pop.  1.49  G(CENSO)=-1149.52575761
N    0.9239960968  -1.0760784183   0.9372392612
H    0.3541205087  -0.5782973392   1.6131907707
C    2.3222476321  -0.6880053884   0.8298224641
H    2.6099695385  -0.3673630656   1.8362308707
C    3.2463926181  -1.8249234994   0.4115288037
H    2.9947706406  -2.1724533242  -0.5952316133
H    3.1161309319  -2.6734748904   1.0865397819
C    4.6944039326  -1.3461129324   0.4142027537
H    4.9900789466  -1.0822558618   1.4346452406
H    5.3488714838  -2.1615355624   0.1013009496
C    4.8751512522  -0.1405757491  -0.5007872899
H    4.6917534443  -0.4420255028  -1.5369327184
H    5.9060543225   0.2160276627  -0.4588172621
C    3.9228238363   0.9903955714  -0.1295517610
H    4.0205552707   1.8215585711  -0.8306921217
H    4.1844629357   1.3790652266   0.8615810185
C    2.4720209007   0.5172697272  -0.1169790385
H    2.1983608677   0.1900157787  -1.1237007796
N    1.5835205605   1.5920363211   0.2487828081
H    1.8431227327   2.1797877622   1.0259257641
C    0.3989188410   1.8258302789  -0.3664078046
O   -0.0247951805   1.1826167201  -1.3026795973
O   -0.2068254396   2.8639063922   0.2091700160
C   -1.4781778169   3.3891470383  -0.2552258061
C   -2.5879216307   2.3553985674  -0.1077857148
H   -3.5491603585   2.8349596959  -0.2966989063
H   -2.6132358173   1.9509765377   0.9045036577
H   -2.4830972588   1.5305104659  -0.8086857116
C   -1.7318848465   4.5560691210   0.6923064405
H   -0.9401888437   5.3035526647   0.6225970730
H   -1.7983613832   4.2198331979   1.7280042363
H   -2.6737437113   5.0414268278   0.4378543267
C   -1.3675247910   3.9038584291  -1.6856188713
H   -0.5344566158   4.6016276669  -1.7864150517
H   -2.2803695905   4.4421228388  -1.9436338509
H   -1.2398427047   3.1013786734  -2.4081409006
C    0.2852453249  -1.8729920981   0.1234919600
H    0.8801328051  -2.3995469982  -0.6137287379
C   -1.0874549329  -2.1144030628   0.1070976384
C   -1.9508175624  -1.3849999812   0.9863572581
O   -3.2948503413  -1.5880249983   0.8673212710
O   -1.6066561282  -0.5860873551   1.8340972696
C   -3.7932254046  -2.4565923413  -0.0317511277
H   -4.8736032638  -2.4939897545   0.0074248130
C   -3.0557093416  -3.1879183651  -0.8676093189
H   -3.5416445057  -3.8645766620  -1.5558841549
C   -1.6012750755  -3.0744811448  -0.8592874603
O   -0.8879640885  -3.7317921513  -1.6068786815