81 
Compound 2 
76       0.029410413     -0.267390523     -0.102124255
15      -2.353722903     -0.585054170     -0.308341733
7        0.187264462      1.468719818     -2.596671597
15       2.336244179     -0.767579151     -0.259838824
7        0.142894612      1.359042240     -1.273205282
7        0.057782907      1.314690164      1.314105582
7       -0.019517421     -1.656170947     -1.703369202
6        0.343588627      2.795201914     -2.851714911
1        0.410115416      3.135639868     -3.876405486
6        0.400822951      3.545388141     -1.676646365
1        0.516695747      4.613724891     -1.566282947
6        0.264844207      2.580901887     -0.663819230
6        0.180978983      2.573923897      0.766880563
6        0.212301801      3.718457085      1.578298170
1        0.309007173      4.688650748      1.103074093
6        0.120239381      3.595983397      2.955804304
1        0.143879347      4.475789851      3.591163233
6       -0.007163701      2.314733647      3.509114253
1       -0.086307941      2.163339010      4.579910988
6       -0.034853252      1.220164619      2.659528890
1       -0.138805654      0.214980820      3.047661775
6        2.368549285     -1.861483560     -1.681052872
1        3.274576588     -2.273610495     -2.109980322
6        1.146052604     -2.144280141     -2.218778297
1        1.063753953     -2.795755227     -3.092034113
6       -1.208296162     -1.955717126     -2.311373187
1       -1.155581086     -2.576301601     -3.208992715
6       -2.410729110     -1.526513932     -1.839143982
1       -3.330043587     -1.812038941     -2.336880012
6        3.788952310      0.429180535     -0.452887101
6        3.681935451      1.015619747     -1.877179740
1        2.717801650      1.498947095     -2.047825422
1        4.470997881      1.766195983     -2.011688744
1        3.807323603      0.245935312     -2.642883143
6        5.145612728     -0.278564283     -0.289292775
1        5.241871684     -1.138335480     -0.960312226
1        5.955053202      0.421545074     -0.531779288
1        5.309109078     -0.624104768      0.735446731
6        3.661836558      1.584122274      0.559017586
1        2.726521263      2.127740262      0.415928277
1        3.709670133      1.249202945      1.596962717
1        4.486925984      2.290355436      0.403021566
6        2.528915578     -1.904552873      1.262203465
6        1.090911731     -2.467228894      1.356075831
1        0.841574725     -3.088935145      0.495280996
1        0.945999791     -3.062124300      2.267766166
1        0.332839247     -1.642083206      1.468991609
6        2.852875349     -1.120844881      2.542816408
1        2.195188083     -0.257133106      2.670645935
1        2.728485522     -1.772927753      3.417319817
1        3.886629244     -0.765361967      2.548986376
6        3.510289402     -3.072182181      1.087055913
1        3.295744403     -3.631888058      0.172211680
1        4.546845104     -2.728556675      1.041530821
1        3.427583961     -3.761812412      1.937507216
6       -2.421115166     -3.161551466      0.774215679
1       -2.837051029     -3.620215762     -0.125802395
1       -1.341498961     -3.099460306      0.635474237
1       -2.619478887     -3.825367108      1.625238526
6       -2.606584849     -1.293353288      2.434879018
1       -2.923713074     -0.269919217      2.648875133
1       -3.030508182     -1.945224229      3.209577106
1       -1.519658801     -1.330746333      2.530160965
6       -4.579547915     -1.964310859      1.039044815
1       -4.950229397     -2.267418433      0.055619317
1       -4.844943037     -2.759057547      1.748447209
1       -5.112464610     -1.063292182      1.351164870
6       -3.782224324      1.607004814      0.783869185
1       -2.825330255      1.872757554      1.245697966
1       -4.360975051      1.019807095      1.502599947
6       -4.929354407      0.446960880     -1.154934368
1       -4.795540091     -0.044178158     -2.123093276
1       -5.528909251      1.349026057     -1.330714413
1       -3.660402816      2.584384117     -1.864599154
6       -3.573448141      0.868844287     -0.551181825
1       -4.334362405      2.537718140      0.603593890
1       -5.514819854     -0.208449776     -0.513057390
6       -2.917783850      1.837779493     -1.556810843
1       -2.076959302      2.370523355     -1.118136075
1       -2.558154568      1.321666885     -2.449772035
6       -3.052678973     -1.779753414      1.042430607

45 
Compound 2-Me
76       0.436030684     -0.000053989     -0.302944318
15       0.788908243      2.321034661     -0.159394280
7       -0.031675944      0.000141930      2.690534416
15       0.787784641     -2.321305875     -0.159476889
7       -0.550317631      0.000165420      1.465064971
7       -1.626156453      0.000368115     -0.814102192
7        2.500693004     -0.000545730     -0.316661015
6       -1.093028287      0.000220769      3.539499504
1       -0.920702515      0.000211772      4.607687047
6       -2.307033494      0.000291705      2.850189812
1       -3.309100366      0.000419079      3.254157956
6       -1.917454076      0.000270628      1.501495871
6       -2.541432122      0.000409719      0.211610585
6       -3.919973655      0.000553790     -0.046692086
1       -4.609800470      0.000516044      0.790473222
6       -4.373391814      0.000731567     -1.357371421
1       -5.437703118      0.000850478     -1.571643306
6       -3.435207109      0.000755875     -2.399328108
1       -3.742993991      0.000919801     -3.439025118
6       -2.085161639      0.000560051     -2.082740918
1       -1.314903460      0.000553359     -2.847261657
6        2.590353601     -2.401790629     -0.179566003
1        3.160108135     -3.323744552     -0.136163069
6        3.203808990     -1.195628876     -0.262841155
1        4.292895959     -1.119532997     -0.284719323
6        3.204369251      1.194189414     -0.262772738
1        4.293422332      1.117593134     -0.284646503
6        2.591496037      2.400652606     -0.179430447
1        3.161703568      3.322322537     -0.135940355
6        0.209085243      3.139218975      1.386081588
1        0.630866362      4.142830642      1.493157440
1       -0.883171968      3.199980741      1.370728876
1        0.505168140      2.508273955      2.226350087
6        0.207720658     -3.139078256      1.386143095
1       -0.884572547     -3.199248752      1.370950389
1        0.628979655     -4.142905404      1.493232816
1        0.504252373     -2.508231246      2.226324433
6        0.211333562     -3.490424998     -1.472568588
1        0.575493493     -4.507469211     -1.294841646
1       -0.882683490     -3.499170070     -1.488989693
1        0.573502411     -3.143415048     -2.443389025
6        0.213015928      3.490231520     -1.472675360
1       -0.880995520      3.499321658     -1.489261701
1        0.577472822      4.507179666     -1.294990975
1        0.575229635      3.143024473     -2.443409234

53 
Compound 5 
83       1.778558082     -1.077022427      0.409072873
7       -0.388674401     -2.207941053      0.899332438
7       -0.477754518      1.398085657     -0.350624221
7        3.734291486      0.478431450     -0.333792013
6       -0.842700608      0.875412070     -2.638745596
1       -1.615351458      1.638240797     -2.626389969
6        0.821086655     -0.427827518     -1.434161310
6       -0.492446629     -3.530339922      0.661501412
1        0.429737346     -4.055860604      0.425500170
6       -0.466254705      2.555343790      1.723467841
1       -1.268593613      3.161570051      1.316608633
6        1.048563915      0.667391414      1.476324360
6       -0.563937341      0.169650505     -3.794921022
1       -1.118540007      0.398170211     -4.700630279
6        1.520279235      0.917906882      2.779846127
1        2.286812187      0.272008193      3.205193386
6       -0.144294858      0.603829956     -1.434316190
6        1.022324423      1.963968296      3.543044828
1        1.394621160      2.140338533      4.547406249
6        0.009705693      2.773307988      3.002741802
1       -0.415971525      3.578546097      3.594368121
6        0.058104093      1.509674057      0.921533741
6        0.419158216     -0.832339699     -3.807388290
1        0.640185835     -1.379931718     -4.718342354
6        3.414642175      1.707133510     -0.772561529
1        2.358109264      1.954900823     -0.779956464
6       -1.502353308     -1.510820657      1.190214552
1       -1.410132821     -0.448425386      1.372431927
6        1.090565655     -1.123231317     -2.627403528
1        1.839102495     -1.914452652     -2.628523760
6        6.052900140      0.968685805     -0.708205956
1        7.083894057      0.634373135     -0.665405915
6        5.719892548      2.244694160     -1.163975705
1        6.493819249      2.933925148     -1.487739814
6        4.376851221      2.620085944     -1.196565869
1        4.072246456      3.601551114     -1.543046107
6       -1.706924803     -4.201606862      0.706004912
1       -1.742185322     -5.267663730      0.508441107
6       -2.865134592     -3.473761148      0.996639000
1       -3.832364541     -3.966431078      1.022139517
6        5.026693858      0.118881893     -0.302938389
1        5.240497448     -0.883831354      0.059234792
6       -2.760495237     -2.108226565      1.241430845
1       -3.616666258     -1.476945937      1.443641912
1       -1.346737159      1.940686138     -0.480883589
16      -3.912530703      1.698771240      0.251465390
8       -5.211878224      2.312136773      0.542729902
9       -4.878044122      0.742903976     -2.046274075
8       -3.235858996      0.990326466      1.366497887
9       -3.178381277     -0.363094541     -1.255282805
9       -5.138118663     -0.583617136     -0.336966396
8       -2.977265225      2.541336918     -0.566469021
6       -4.305631456      0.304785683     -0.918285424

58 
Compound 6 
83      -2.136108137     -0.105419022     -1.113614060
8       -4.257788583     -0.355205332      0.200201817
6       -1.537710408     -1.760343669      0.203543870
6       -2.350367650     -2.901841597      0.109163118
1       -3.214765874     -2.900513282     -0.552282218
8        0.007035396      0.133936448     -1.931850730
6       -0.959861472     -4.061547101      1.692765004
1       -0.717771591     -4.951226303      2.266680755
6       -2.078948818     -4.046342658      0.855774064
1       -2.717461495     -4.920708429      0.769926401
6       -0.144142877     -2.940520792      1.782562954
1        0.730463294     -2.961674906      2.426345771
6       -0.422065959     -1.751567920      1.068460577
6        0.531274823     -0.655849953      1.279704441
1        1.529909964     -1.009400993      1.511064174
6        0.428500403      0.689499450      1.326399052
1        1.366707986      1.169043128      1.589874769
6       -0.684239248      1.638346537      1.188476384
6       -0.598488192      2.795492162      1.998187215
1        0.254873536      2.895995146      2.662925678
6       -1.572668772      3.785957670      1.977328424
1       -1.474377014      4.652503417      2.624587363
6       -2.663834493      3.673574556      1.111550374
1       -3.420081752      4.452083556      1.069802629
6       -2.751309826      2.560705700      0.277164785
1       -3.584182681      2.501021126     -0.421305095
6       -1.783069710      1.543268425      0.305359791
6       -4.209628543     -0.404136738      1.660347706
1       -3.223811392     -0.058242120      1.973181764
1       -4.339231793     -1.447486851      1.966525349
6       -5.357150804      0.490776552      2.109109312
1       -5.036163866      1.537698485      2.094464268
1       -5.706927176      0.247062273      3.115147019
6       -6.409853002      0.229992530      1.020341564
1       -6.922204742     -0.719916172      1.205573133
1       -7.165616011      1.015848817      0.946592618
6       -5.551716208      0.135278506     -0.243327964
1       -5.942971080     -0.558239468     -0.993456237
1       -5.412939845      1.118700406     -0.708531024
6        0.983722964     -0.949935055     -2.153355283
1        0.466815482     -1.703852447     -2.753924189
1        1.275742099     -1.359848452     -1.187819040
6        2.173409280     -0.289136931     -2.865119924
1        2.445538611     -0.829127196     -3.775231824
1        3.032949107     -0.276739024     -2.201545856
6        1.710921281      1.150528486     -3.173662704
1        2.539354864      1.859382451     -3.113321490
1        1.256375752      1.217960839     -4.167772099
6        0.671495316      1.430912929     -2.100490153
1        1.128400251      1.711341533     -1.152668521
1       -0.100123056      2.149516435     -2.389603211
9        5.332720913      1.534237147      0.901172974
9        5.552601098     -1.130456957      1.156253924
9        5.068174644     -0.035940810     -1.249107862
9        3.197622225     -1.397377374     -0.016498277
9        2.987269839      1.196504157     -0.258980419
9        3.400786616      0.145450876      2.096695370
51       4.310908094      0.052908393      0.455498240

112 
Compound 7 
6        2.985941631     -2.437571451      0.716711136
76      -2.134770657      0.178117667     -0.257585579
83       2.107891882     -0.566047806     -0.051989740
15      -1.610209543      2.476760397      0.305798064
7        3.788155861     -1.493228514      2.869625413
1        4.290424040     -1.755819209      3.705091485
6        2.882107466     -3.584291242     -0.086854988
1        2.399945525     -3.505557509     -1.059365089
7        0.171162761     -1.018001870      1.447139668
15      -2.273676049     -1.787989576     -1.589455322
6        3.374674402     -4.822276423      0.316660330
1        3.276987869     -5.692339612     -0.325054672
7       -1.122257456     -0.701292022      1.263402332
6        4.001129738     -4.921483721      1.563234441
1        4.397239827     -5.874235665      1.903530312
7       -3.652912862     -0.195884623      1.176528943
6        4.131123437     -3.803081644      2.374045336
1        4.630998712     -3.891258396      3.337273741
7       -0.606047812      0.582518818     -1.671194929
6        3.632414076     -2.546129888      1.964909581
6        3.620522812     -0.111069267      2.739057155
6        4.112393245      0.677188835      3.803182468
1        4.591294813      0.189286069      4.650633268
6        4.006194187      2.060286731      3.778207599
1        4.397033845      2.639534467      4.610190712
6        3.413800625      2.701352286      2.685921467
1        3.338568199      3.783924512      2.652462574
6        2.921070194      1.926779920      1.639389318
1        2.457001215      2.422930286      0.792705931
6        2.993495991      0.524510910      1.648732498
6        0.276067760     -1.643786956      2.650559229
1        1.238974933     -1.984936500      2.997320910
6       -0.966355112     -1.736960231      3.257369548
1       -1.207723381     -2.175797748      4.213645919
6       -1.838950494     -1.122333435      2.344571592
6       -3.242944372     -0.822418546      2.326449304
6       -4.134134360     -1.119310653      3.365215459
1       -3.755836784     -1.612592513      4.253875117
6       -5.473100578     -0.779898577      3.242387625
1       -6.176246964     -1.002209437      4.038394458
6       -5.894166650     -0.142802468      2.068329966
1       -6.928900422      0.145093149      1.919337085
6       -4.963713976      0.125842721      1.077420712
1       -5.255619746      0.618297048      0.159990229
6       -0.909103913     -1.545949941     -2.727469475
1       -0.618202431     -2.267936069     -3.481506081
6       -0.265912201     -0.348729214     -2.623081251
1        0.567819984     -0.099154930     -3.278178973
6        0.149971272      1.727360797     -1.575610283
1        0.978549044      1.825689032     -2.275563979
6       -0.093220889      2.684853704     -0.637957607
1        0.512759565      3.582567304     -0.610001115
6        4.234967783      2.418213115     -2.144675934
9        4.336431736      3.180687119     -3.238572871
8        4.129281651     -0.040440012     -1.239403064
16       4.116780198      0.618905046     -2.609030907
9        5.282514497      2.650951122     -1.351217740
8        2.797574533      0.525688470     -3.271505947
9        3.112530026      2.794351934     -1.479649154
8        5.312409503      0.344142194     -3.402699539
6       -2.198395357     -3.585260038     -1.003278719
6       -0.747680229     -3.830117945     -0.535732374
1       -0.442972300     -3.127076045      0.242002689
1       -0.667375322     -4.842768124     -0.122855377
1       -0.038414888     -3.746235741     -1.362603269
6       -2.542133071     -4.575777834     -2.129932283
1       -1.923224749     -4.415951895     -3.018533499
1       -2.360736655     -5.600059249     -1.781511156
1       -3.592471253     -4.513403627     -2.427131525
6       -3.143731740     -3.790621684      0.195735391
1       -2.870684609     -3.138923032      1.027529124
1       -4.191104487     -3.609193910     -0.054073474
1       -3.062869450     -4.827771897      0.543551222
6       -3.833452280     -1.420640154     -2.626641587
6       -3.780095963      0.124772583     -2.674850158
1       -2.911885344      0.481405977     -3.230908167
1       -4.684300255      0.546933347     -3.132232268
1       -3.763592761      0.568132473     -1.645050996
6       -5.120016610     -1.874336053     -1.920691736
1       -5.150170310     -1.557201106     -0.875685337
1       -5.992471220     -1.444862650     -2.429878801
1       -5.232757537     -2.961343091     -1.948740099
6       -3.800883754     -1.955948218     -4.066336419
1       -2.888378423     -1.646601549     -4.583028022
1       -3.859886832     -3.046356723     -4.099010241
1       -4.659030983     -1.562568287     -4.626557026
6       -2.659052667      3.572297000     -2.051976357
1       -1.704161894      3.974879276     -2.395323506
1       -2.701983478      2.528738356     -2.365941558
1       -3.465271399      4.114323546     -2.561433816
6       -4.278707246      3.377966271     -0.158525908
1       -4.456189041      3.341204989      0.918242835
1       -4.959741982      4.125364274     -0.584669686
1       -4.554078582      2.408042424     -0.577293198
6       -2.549649314      5.207363088     -0.188212772
1       -1.516139333      5.485737119     -0.413651001
1       -3.200102971      5.841202569     -0.804321123
1       -2.756683552      5.450863333      0.855848070
6       -2.547032199      3.308779478      2.860545864
1       -3.211850346      2.439337390      2.809650236
1       -3.094297271      4.183335149      2.500963795
6       -0.331125285      4.307613617      2.129321618
1        0.642149141      4.097237280      1.678364292
1       -0.148928106      4.573790339      3.177806828
1       -0.082368065      2.302255013      3.752132041
6       -1.237424502      3.059186573      2.089463744
1       -2.312671221      3.482603827      3.917776204
1       -0.758986768      5.181620510      1.640596774
6       -0.473553280      1.925176498      2.799803618
1       -1.120701061      1.078396176      3.018849846
1        0.377128964      1.569639470      2.219863978
6       -2.825444325      3.731743577     -0.525597911

112 
Compound 7-py-apical
83       1.928997512      0.712049402     -0.037135842
6       -3.348593880     -3.619753097      1.833463254
1       -3.545923282     -2.621748952      2.221749373
1       -3.433285518     -4.319159507      2.674073300
1       -4.125863944     -3.867044420      1.105635289
6       -4.929557315      2.749455959      0.650198080
1       -5.376203461      3.547441270      1.255648271
1       -4.721817948      1.912807561      1.315763351
1       -5.669205147      2.425898896     -0.086914136
6       -1.033521866      1.399212587     -3.024310585
1       -1.767691591      0.697697173     -3.430750616
1       -0.410936602      0.873871556     -2.295370501
1       -0.366572295      1.704749836     -3.839046536
15      -1.869332481     -2.650972490     -0.337457884
6        2.935000875      2.558359984      0.664392826
15      -2.972995727      1.908636168     -1.151443825
6       -3.177233174      0.018977945      2.454473293
7       -3.606214066     -0.326915831      1.191820837
6       -4.051545370     -0.028489404      3.546717382
1       -3.672519234      0.248017352      4.524303191
6       -1.805020136      0.440438542      2.515932320
7       -1.121234741      0.410282447      1.338588475
6       -4.899910821     -0.705707096      1.026491201
1       -5.179414952     -0.963781496      0.016638048
7        0.106770103      0.917830829      1.556702404
7       -3.666811316     -0.861184505     -1.815100941
6       -0.981511162      0.976639312      3.523988446
1       -1.222229701      1.140944678      4.563438431
6       -5.797017063     -0.761356154      2.077761693
1       -6.817042724     -1.072652486      1.883140853
6        4.310601050      0.065453667      1.915900915
6        0.206497942      1.258001480      2.868756329
1        1.132568765      1.667219099      3.245375603
6        4.248464681      2.462193560      1.176563170
6        2.998440221     -0.328858128      1.591794280
6       -5.369848730     -0.419589854      3.366784570
1       -6.053649402     -0.458625969      4.208206474
6       -0.621464899      3.444778052     -1.654721271
1       -0.983068911      4.422420266     -1.326088102
1        0.234237485      3.617100649     -2.318287125
1       -0.261557415      2.902305357     -0.776294171
6       -4.460068375      0.072034567     -2.434196681
1       -5.216790249     -0.309235978     -3.123904119
6        0.947984063     -3.160419747     -0.604227230
1        1.806762732     -3.178918751     -1.279479297
1        1.004429093     -4.035758357      0.047996154
1        1.062219640     -2.270417323      0.015924698
6        4.973007027      3.645886791      1.429812198
1        5.986795847      3.574188126      1.818941048
6       -3.933993539     -2.196374768     -2.008722097
1       -4.730397393     -2.439067065     -2.716032272
6        5.083657958     -0.755286125      2.763058407
1        6.106460974     -0.465860790      2.996033729
6        2.375794939      3.831406365      0.484141775
1        1.362022608      3.922140249      0.107603918
6        4.404158233      4.893867924      1.215714418
1        4.986199627      5.787985542      1.421083552
6        2.459384571     -1.457277281      2.219991557
1        1.426396423     -1.723534237      2.028171832
6       -0.352751898     -3.114555489     -1.417496540
6       -1.699247033      2.634293511     -2.388063728
6        4.545977423     -1.905982122      3.323641823
1        5.163052595     -2.521986965      3.971789797
6       -0.921080321     -3.206050569      2.270010142
1       -1.037752612     -2.132274718      2.438564600
1        0.110295204     -3.396084453      1.970711522
1       -1.082095855     -3.717980111      3.226724561
6       -2.624451375      3.615484537      1.092565659
1       -1.714031944      4.075900907      0.706602046
1       -2.337809199      2.725856029      1.654328563
1       -3.076485414      4.326316746      1.795367202
6       -3.264013639     -3.180269191     -1.355269815
1       -3.490713135     -4.222228634     -1.549136360
6       -0.260621414     -1.964294814     -2.437857757
1       -0.005152607     -1.028176530     -1.932427623
1       -1.195510960     -1.830990837     -2.990702575
1        0.555193317     -2.143311250     -3.143832490
6       -3.645162903      3.287833103     -0.015139032
6       -1.931721028     -3.732177867      1.233373962
6       -2.332056069      3.466674846     -3.518077854
1       -2.836142696      4.365271219     -3.160985591
1       -3.050534673      2.873573938     -4.090100187
1       -1.540339794      3.786348753     -4.206781866
6        3.087687694      4.997769125      0.757990708
1        2.631546568      5.970443159      0.600250416
6        3.212133408     -2.250538764      3.081805153
1        2.773420693     -3.129098364      3.545470751
6       -0.534000726     -4.430147620     -2.197601396
1       -1.410894022     -4.391997512     -2.849232049
1       -0.624437234     -5.304291501     -1.550495647
1        0.348236933     -4.579474258     -2.831114935
6       -1.651989092     -5.216684456      0.934206182
1       -2.344828524     -5.622742326      0.190416063
1       -1.780469708     -5.798931150      1.855186932
1       -0.632141685     -5.384987221      0.583807889
6       -4.005650171      4.569810778     -0.788153578
1       -4.489370708      5.277203918     -0.103257445
1       -4.705704967      4.375081557     -1.606781448
1       -3.124937158      5.068713691     -1.197502333
76      -2.265705089     -0.250130324     -0.325364215
6       -4.338996045      1.409389142     -2.214085436
1       -4.974938508      2.114152742     -2.737042948
7        4.887373919      1.252487797      1.460329459
1        5.862904975      1.352016872      1.699305449
8        3.920012348      0.421487398     -1.287896994
16       4.145972251     -0.734999645     -2.253248580
8        2.881592555     -1.397427778     -2.633670045
8        5.117791060     -0.423380750     -3.299895798
6        4.993413070     -1.976765019     -1.150342528
9        5.992008349     -1.403622915     -0.465230124
9        4.117233253     -2.494352530     -0.269994546
9        5.493033097     -2.979547243     -1.884052959

76
Compound 7-Me
6        2.772126415      1.968715127     -2.010368939
7        2.159468216      2.183272440     -0.804740840
6        3.368683845      3.027532946     -2.710489315
1        3.841170923      2.818524274     -3.663595570
6        2.754140913      0.603155694     -2.442774285
7        2.139517673     -0.263384492     -1.593142264
6        2.139389327      3.436003261     -0.294087567
1        1.632313911      3.542642087      0.653151085
7        2.234792227     -1.509894798     -2.072648815
7        0.516426506      1.787906755      1.664028457
6        3.263631890     -0.123256999     -3.532261063
1        3.802535322      0.251333287     -4.390014362
6        2.718532814      4.513210461     -0.943573302
1        2.671208985      5.495317979     -0.487627580
6        2.910814914     -1.440134806     -3.245687035
1        3.102569312     -2.338829612     -3.815424820
6        3.345245929      4.306274295     -2.179150853
1        3.803653045      5.132562699     -2.712982787
6       -0.784700295      2.264473488      1.578894209
1       -1.166826981      2.786726548      2.456057142
6        1.308275742      2.113481602      2.726864927
1        0.862285077      2.753409553      3.490383971
6        2.602151021      1.686862259      2.859238013
1        3.188139559      1.957828851      3.730870112
76       1.264464999      0.530473141      0.166082808
6       -1.567455842      2.088458133      0.489320738
1       -2.605386627      2.394884373      0.488064275
16      -5.383889919      0.572825180      0.593841815
8       -6.788535046      0.314279575      0.927594228
8       -4.642329329     -0.617698231      0.050072701
8       -4.587559335      1.362975434      1.559861878
6       -5.467884742      1.684980219     -0.900929436
9       -6.231031732      2.756138203     -0.653286671
9       -4.231076012      2.135781602     -1.241617152
9       -5.965473655      1.037778563     -1.963350640
83       1.272882833     -2.326779039      0.310863412
6       -0.000323810     -1.174509454      1.734371337
6        0.519471189     -0.904792319      3.043488535
1        1.576492305     -1.039186566      3.219937307
7       -2.151925398     -1.633140407      0.565166795
1       -3.144538867     -1.343177490      0.560695707
6       -0.505411707     -2.864587958     -0.833153288
6       -1.815904931     -2.470206198     -0.492773891
6       -0.325333375     -3.702371504     -1.951066796
1        0.682901557     -3.993649590     -2.236739731
6       -1.395745847     -4.138431988     -2.719769078
1       -1.228806242     -4.773367422     -3.584728570
6       -2.695088235     -3.737064655     -2.371921171
1       -3.544719473     -4.063187899     -2.964566315
6       -2.907899438     -2.917036191     -1.278701047
1       -3.908192227     -2.579907267     -1.025407213
6       -1.433665238     -1.115485178      1.597891820
6       -0.259964234     -0.448934474      4.075517687
1        0.175693778     -0.253258162      5.050096171
6       -2.211718067     -0.524208882      2.636617457
1       -3.263305980     -0.329590131      2.458693328
6       -1.634351387     -0.201496478      3.839101538
1       -2.253306514      0.227002284      4.622221197
15       3.208855150      0.608314849      1.564107303
15      -0.784495000      1.274228277     -0.914465626
6       -1.997747749      0.279149842     -1.885898068
1       -1.486881742     -0.574940487     -2.331007647
1       -2.819388378     -0.060060058     -1.260780475
1       -2.420822880      0.905677448     -2.672671753
6       -0.521213272      2.631963888     -2.153854122
1       -0.023792387      2.226351051     -3.040366479
1       -1.499802594      3.025876918     -2.440627720
1        0.075093742      3.445216465     -1.744353568
6        4.102002998     -0.810210178      2.361867989
1        4.619491706     -1.381699794      1.585279796
1        4.844828809     -0.425134182      3.067385079
1        3.431639555     -1.482715080      2.897442059
6        4.690378972      1.403063500      0.781688054
1        4.455124897      2.414680847      0.453595209
1        5.517332070      1.448700281      1.496003260
1        4.996558981      0.810679797     -0.086033756

113
Compound 8
83       1.543527923      0.071877301     -0.849627665
6       -4.514769232      3.328454547     -0.383337130
1       -4.647726942      2.384597168     -0.910207210
1       -4.957932445      4.115891784     -1.004984697
1       -5.074457687      3.279378644      0.554555764
6       -4.404446565     -3.360842756     -0.653550704
1       -4.826411403     -4.113793866     -1.330239508
1       -4.562826448     -2.386310284     -1.112837725
1       -4.965349811     -3.393527246      0.284313957
6       -0.017745439     -1.852485959      2.350835331
1       -0.726051490     -1.502766849      3.107302326
1        0.226974200     -1.018280466      1.692168933
1        0.921516501     -2.107137667      2.847418452
15      -2.318209220      2.340137870      1.038486750
6        2.388035073     -1.456326069     -2.236581407
15      -2.235957994     -2.431346009      0.853561352
6       -3.853307820      0.052895342     -1.997928262
7       -3.955148067     -0.009718280     -0.623409144
6       -4.993766730      0.066176130     -2.806880110
1       -4.865113586      0.115335934     -3.882532454
6       -2.498265690      0.104364114     -2.480394236
7       -1.540287194      0.079726059     -1.517976118
6       -5.197205616     -0.056408153     -0.071808792
1       -5.220195293     -0.104418128      1.006318647
7       -0.341317663      0.145599901     -2.130720816
7       -3.253093574     -0.115946648      2.362354403
6       -1.890608200      0.187167650     -3.749774297
1       -2.370299650      0.225829464     -4.715878468
6       -6.350176360     -0.044264993     -0.835698371
1       -7.311344123     -0.083576128     -0.335827889
6        3.849449002      1.702545009     -2.171300964
6       -0.533984491      0.210125151     -3.478022512
1        0.316737978      0.266599374     -4.140189042
6        3.792882875     -1.537693775     -2.296869639
6        2.442140256      1.673366810     -2.111399480
6        4.701140638      0.711452284     -1.475605991
1        5.470477605      1.140810400     -0.838467386
6        4.678658358     -0.635466923     -1.528305340
1        5.431831579     -1.139142592     -0.927476693
6       -6.254901701      0.017590821     -2.231141592
1       -7.145628669      0.027592193     -2.850213456
6        0.432409135     -3.381698383      0.423462728
1        0.234225529     -4.354701655     -0.033975705
1        1.453311875     -3.391059730      0.818973168
1        0.410391967     -2.631892671     -0.370477008
6       -3.647935294     -1.331271605      2.871553936
1       -4.236944472     -1.307154050      3.791146216
6        0.331461651      3.368896728      0.673981264
1        1.352953637      3.370661497      1.069250273
1        0.114631773      4.369302222      0.289894858
1        0.321062147      2.678783395     -0.173206797
6        4.377988417     -2.562205684     -3.062954690
1        5.461494398     -2.642408413     -3.096785341
6       -3.684608929      1.041797738      2.965959543
1       -4.269694415      0.926534223      3.881139929
6        4.473594961      2.758202931     -2.860073848
1        5.559371551      2.797458146     -2.893343973
6        1.603799412     -2.367027499     -2.953824636
1        0.519735736     -2.310847174     -2.907844869
6        3.591752715     -3.459519883     -3.781948602
1        4.064132396     -4.237916798     -4.374572345
6        1.693706960      2.668431143     -2.750477578
1        0.608046498      2.652896214     -2.701894497
6       -0.651880229      2.935393138      1.775011123
6       -0.559586875     -3.047729800      1.550598085
6        3.722676897      3.738653965     -3.504704460
1        4.225063903      4.539947692     -4.039279285
6       -2.290085582      3.588699838     -1.504634173
1       -2.324101889      2.585889959     -1.933905345
1       -1.243781074      3.888881226     -1.428415811
1       -2.776509056      4.273608253     -2.210189496
6       -2.171820065     -3.462525054     -1.783645031
1       -1.120152426     -3.748092826     -1.731172874
1       -2.225028700     -2.425784647     -2.121853567
1       -2.644112755     -4.090987517     -2.548858247
6       -3.418001503      2.279882219      2.468053315
1       -3.761241457      3.166664451      2.988177262
6       -0.089575210      1.690780668      2.480630514
1        0.157116517      0.909275170      1.759441713
1       -0.786386645      1.277988187      3.215461573
1        0.852558000      1.915706871      2.986027728
6       -2.906210458     -3.662168342     -0.442550159
6       -3.024895876      3.653983430     -0.150524432
6       -0.691238686     -4.237455831      2.519954480
1       -1.068998978     -5.144495641      2.046771825
1       -1.340312635     -3.991457817      3.364709132
1        0.303132664     -4.465176248      2.921715457
6        2.199386490     -3.362199942     -3.731749588
1        1.580281204     -4.065408332     -4.282506357
6        2.327711132      3.695184017     -3.453636347
1        1.736929237      4.463681587     -3.945034711
6       -0.798278237      4.046179418      2.831483719
1       -1.449888209      3.730963686      3.650959050
1       -1.181582125      4.983361046      2.426245719
1        0.191755097      4.251383253      3.255627968
6       -2.927022845      5.079331479      0.423669963
1       -3.402400284      5.161309126      1.406181169
1       -3.442520566      5.774316206     -0.250710174
1       -1.893319212      5.418853613      0.510492638
6       -2.770340294     -5.127469574      0.010543429
1       -3.260009418     -5.777466292     -0.725176326
1       -3.251544826     -5.305088283      0.977471269
1       -1.728110297     -5.443770453      0.079684350
51       3.854451753     -0.099593291      2.297835203
9        5.458534022     -0.128731599      1.352087597
9        3.110210785     -1.321933532      1.041338883
9        2.186578417     -0.059476736      3.144669278
9        4.381857973     -1.519563030      3.359405511
9        4.494016694      1.202137217      3.445279151
9        3.195854709      1.243929493      1.121213574
76      -2.246228710     -0.024373948      0.480211684
6       -3.342009687     -2.516435742      2.277912664
1       -3.657027406     -3.451890321      2.725648767

113
Compound 8b
83      -3.569090826     -0.676482076      0.141406486
6        3.236136131     -1.757298788      0.568851620
1        3.019690989     -1.110385682     -0.277116657
1        3.907968221     -2.533407149      0.194361013
1        3.803826419     -1.178713535      1.297463608
6        1.109136083      4.195680875     -1.529559750
1        1.227343919      4.779404149     -2.450268408
1        1.519294711      3.205576563     -1.718324222
1        1.707457970      4.670106811     -0.747751827
6       -2.381625398      2.626885009      2.465969801
1       -1.521597828      2.693108853      3.138589047
1       -2.459247726      1.597337301      2.105435552
1       -3.288160065      2.831948390      3.048883645
15       0.997724962     -1.007096400      2.019099538
6       -4.937704247      0.047134229     -1.449944943
15      -0.541662821      3.251004255      0.518741300
6        1.457005691      0.543743218     -1.746643386
7        1.665515672      1.042907184     -0.486468354
6        2.455712129      0.582057376     -2.718399652
1        2.254160977      0.155883967     -3.694831977
6        0.139037218     -0.017701444     -1.935929914
7       -0.681542222      0.045383476     -0.863743977
6        2.882906613      1.560575426     -0.190424337
1        3.012261679      1.907951302      0.822093605
7       -1.857408800     -0.528268216     -1.228016746
7        1.204309733      1.893749195      2.443112868
6       -0.519380033     -0.645724564     -3.013490074
1       -0.128358454     -0.850145735     -3.998170161
6        3.906994773      1.612710429     -1.118415052
1        4.886373848      1.954848403     -0.817793484
6       -5.200619851     -3.303397841     -0.340099010
6       -1.773126221     -0.951796885     -2.526500159
1       -2.613913096     -1.439060142     -2.996075666
6       -6.288053756     -0.349093119     -1.375625707
6       -3.893292713     -2.789365491     -0.451508364
6       -6.383687885     -2.504232264      0.044653637
1       -7.058146356     -3.029604781      0.720473438
6       -6.827613939     -1.296918609     -0.377050256
1       -7.802431035     -1.005059269      0.013015781
6        3.699858737      1.110903106     -2.403765021
1        4.524348901      1.083883929     -3.103703434
6       -3.412052112      3.342863028      0.299216009
1       -3.486926957      4.111017934     -0.473817925
1       -4.370320131      3.325625026      0.833119129
1       -3.295987798      2.378890261     -0.203437078
6        1.275601534      3.264158945      2.499244784
1        1.934098616      3.688379412      3.260056128
6       -1.181559942     -2.814683982      2.507446047
1       -2.060433350     -3.046638245      3.122080590
1       -0.636636860     -3.748356673      2.353503908
1       -1.539111965     -2.479395837      1.529969582
6       -7.203779745      0.218093190     -2.284588309
1       -8.250778681     -0.068775528     -2.227959988
6        2.047375336      1.149275934      3.246401302
1        2.667173654      1.706602751      3.951008244
6       -5.400182652     -4.679771974     -0.568273822
1       -6.401495547     -5.091699976     -0.471278562
6       -4.525230653      0.958997993     -2.429063196
1       -3.484707370      1.264977449     -2.487104130
6       -6.785846084      1.115811516     -3.262564434
1       -7.508407878      1.529941974     -3.959494496
6       -2.832917445     -3.630751216     -0.808858178
1       -1.824022298     -3.236963114     -0.889370396
6       -0.323497385     -1.747837337      3.205426494
6       -2.268635588      3.615380103      1.289233902
6       -4.344761584     -5.509275135     -0.935982593
1       -4.525663547     -6.564461184     -1.117906111
6        1.130127136     -2.986205484      0.001952235
1        0.770840465     -2.205856132     -0.672644932
1        0.271233320     -3.565357327      0.349685633
1        1.768449040     -3.659106072     -0.581654614
6       -1.135322054      3.350797395     -2.251633293
1       -2.217218176      3.349664278     -2.104613322
1       -0.795762364      2.314568750     -2.296676601
1       -0.939834389      3.809888695     -3.228325745
6        2.132757725     -0.201070586      3.167760753
1        2.819109110     -0.749618166      3.801311049
6       -1.218790319     -0.557141065      3.596656410
1       -1.792969087     -0.200809637      2.735881748
1       -0.634661685      0.278862975      3.992266072
1       -1.945162718     -0.859174669      4.361712529
6       -0.389044372      4.146325646     -1.161603901
6        1.965721672     -2.395893419      1.155886606
6       -2.397722467      5.038528071      1.866033521
1       -2.319958839      5.818178014      1.108084750
1       -1.637105617      5.224842702      2.628333536
1       -3.380998192      5.141567221      2.342204498
6       -5.441283214      1.486501544     -3.340378557
1       -5.109623225      2.193470347     -4.095390023
6       -3.055888814     -4.985328094     -1.060834688
1       -2.225381820     -5.628894170     -1.335877289
6        0.277409220     -2.325129451      4.501805850
1        0.825820489     -1.560044100      5.057007173
1        0.949814312     -3.164379628      4.323546683
1       -0.537501641     -2.685334335      5.142692257
6        2.387375264     -3.516426895      2.124198278
1        2.970114405     -3.130990554      2.966348711
1        3.031709467     -4.218281586      1.583041064
1        1.538774345     -4.084026381      2.514556025
6       -0.916617060      5.592181863     -1.118057535
1       -0.706147186      6.078986726     -2.078130578
1       -0.427153105      6.183413030     -0.337905178
1       -1.996323558      5.639036910     -0.962469237
76       0.135245943      0.952012372      0.870202902
6        0.582795356      4.078304737      1.656019650
1        0.658216566      5.155754109      1.743134618
51       6.570229639     -0.907378403     -0.946568535
9        4.938446445     -1.254035190     -1.817253004
9        6.628097129      0.725924879     -1.886458964
9        8.167148514     -0.520904487     -0.083701111
9        5.639971649      0.007608837      0.414900517
9        6.347074217     -2.496218917      0.006232061
9        7.466468623     -1.770599976     -2.324398048

77
Compound 8-Me
83       2.579511109     -0.293384139     -0.416091659
15      -0.763431338     -1.873935852      0.580554782
6        4.329444623      1.037093516     -0.663896659
6       -0.925163881      1.433060399      2.685916329
7       -1.397112489      1.101751811      1.431898173
6       -1.794126932      1.923552934      3.658551204
1       -1.395842755      2.177462084      4.635021634
6        0.499402091      1.213003490      2.841711408
7        1.055114414      0.727375968      1.720612575
6       -2.706677402      1.255780634      1.149549159
1       -3.027402134      0.971805993      0.157672244
7        2.369245984      0.524150540      1.878708787
7       -1.307459878     -0.000082253     -1.577745397
6        1.526707654      1.338063717      3.805486379
1        1.447856137      1.695013774      4.821568553
6       -3.612328280      1.723481991      2.095264014
1       -4.656938436      1.769500187      1.811217219
6        2.678466715      0.894975886      3.156069693
1        3.692773721      0.820668112      3.520110217
6        5.283671575      0.628222667     -1.615236499
6        5.216795392     -0.647032727     -2.363790924
1        5.461366231     -0.551121917     -3.421347354
6       -3.148446048      2.066152576      3.364847644
1       -3.834544216      2.431941852      4.122191327
6       -1.636353788      1.019465378     -2.435722739
1       -2.379579128      0.792624422     -3.197510283
6        6.362792634      1.491745712     -1.889662444
1        7.096236852      1.201175262     -2.637493663
6       -1.998739866     -1.192962416     -1.683023523
1       -2.732175210     -1.271203568     -2.480271234
6        5.579841714     -3.548976201     -0.161819748
1        6.292556049     -3.976927658     -0.862184645
6        4.490751020      2.235249923      0.037702947
1        3.763381063      2.522993386      0.791552510
6        6.515217219      2.690736181     -1.199377626
1        7.361044767      3.335480794     -1.418928610
6       -1.839344133     -2.210904594     -0.803910207
1       -2.462560243     -3.094075297     -0.870157864
6        5.584869904      3.060979827     -0.223983104
1        5.705175123      3.992866180      0.321174307
76      -0.034983718      0.350575719      0.043476861
6       -1.101596413      2.268161837     -2.337732945
1       -1.378819123      3.056400153     -3.028565683
6       -0.583822346      3.912630458      0.052601081
1       -0.657098589      4.830647864     -0.537599237
1       -1.570287347      3.661711725      0.445059294
1        0.101021621      4.074999257      0.890793491
6       -1.728805477     -2.048935017      2.139849451
1       -2.630661842     -1.442480257      2.063946542
1       -2.022599204     -3.092005188      2.288398501
1       -1.116676282     -1.719465356      2.984998240
6        0.405989365     -3.297661115      0.718007197
1        1.032102586     -3.194231379      1.607470453
1        1.049796490     -3.346877874     -0.162747622
1       -0.161795676     -4.230306181      0.790785584
6        5.018952228     -1.914137421     -1.928482427
1        5.127128043     -2.688694171     -2.687274219
15       0.035420919      2.515024103     -0.983588965
6        1.560112396      3.270782562     -1.703870497
1        2.265380048      3.546083734     -0.916636486
1        2.045478071      2.559228999     -2.375371835
1        1.293697464      4.166547541     -2.273532531
6        5.463756101     -4.080203536      1.119467459
1        6.078886500     -4.926703192      1.409865105
6        4.560393259     -3.523956632      2.029479984
1        4.471113950     -3.933233757      3.031733455
6        3.759962388     -2.448961843      1.640863754
1        3.053349044     -2.018437267      2.344403928
6        3.868120254     -1.921614182      0.351311885
6        4.805577404     -2.441784750     -0.561796280
51      -5.563201630     -0.599870022     -0.632266121
9       -6.072847582      0.862632138      0.427747589
9       -6.779687149     -0.130667546     -1.948006770
9       -6.776697456     -1.715533786      0.211861109
9       -4.279253140      0.541278538     -1.430195259
9       -4.285340398     -1.005959103      0.693590927
9       -4.890575944     -1.999043604     -1.673492379

11
Pyridine
6        1.142367197     -0.721756381     -0.000074427
6        1.198409232      0.673358290      0.000023582
6       -0.000252233      1.386092643     -0.000010123
6       -1.198631899      0.672990633     -0.000020452
6       -1.142093797     -0.722166874      0.000051922
1        2.060431276     -1.306966293      0.000100949
1        2.156980554      1.182625160      0.000111002
1       -0.000383162      2.472277038      0.000010406
1       -2.157414485      1.181858261     -0.000044187
1       -2.060005135     -1.307627500     -0.000003163
7        0.000228565     -1.421896649      0.000000283

13
Tetrahydrofuran
8       -0.000741540     -1.252496449     -0.001635282
6       -0.730856986      0.996181108      0.231869588
1       -1.343587708      1.764127487     -0.248384753
1       -0.783904311      1.146161329      1.316245284
6        0.732782164      0.994465558     -0.232787878
1        1.346872634      1.762376599      0.245865797
1        0.786217049      1.141876157     -1.317514108
6        1.163996306     -0.429868407      0.135486763
1        1.954186391     -0.823426967     -0.514293484
1        1.525919185     -0.473367546      1.174580211
6       -1.165108981     -0.428305398     -0.133369383
1       -1.953069160     -0.820082678      0.520227673
1       -1.531576783     -0.472529957     -1.170838906

76
Compound 7-Me'
6        2.916844000     -1.152856000      2.351680000
7        2.490182000     -1.849809000      1.243495000
6        3.622148000     -1.794235000      3.374610000
1        3.940878000     -1.212763000      4.232929000
6        2.565325000      0.246212000      2.330725000
7        1.927641000      0.648381000      1.203778000
6        2.768900000     -3.173142000      1.157640000
1        2.401072000     -3.660036000      0.263417000
7        1.621478000      1.948127000      1.332617000
7        0.964186000     -2.465307000     -1.401078000
6        2.676866000      1.340981000      3.214736000
1        3.118358000      1.360373000      4.199641000
6        3.468145000     -3.848986000      2.144201000
1        3.663613000     -4.908599000      2.023885000
6        2.072173000      2.390145000      2.543608000
1        1.921591000      3.415739000      2.848181000
6        3.903000000     -3.150166000      3.277223000
1        4.450180000     -3.656935000      4.065216000
6       -0.300851000     -3.015656000     -1.304028000
1       -0.569762000     -3.756939000     -2.058325000
6        1.838058000     -2.912575000     -2.340861000
1        1.511271000     -3.750760000     -2.961097000
6        3.079179000     -2.361297000     -2.530285000
1        3.744345000     -2.742659000     -3.298017000
76       1.472835000     -0.805034000     -0.186067000
6       -1.190194000     -2.656051000     -0.345501000
1       -2.206214000     -3.028128000     -0.335194000
16      -5.178640000     -1.313970000     -0.695715000
8       -6.587426000     -1.285959000     -1.104396000
8       -4.636673000      0.009572000     -0.231582000
8       -4.234457000     -2.064190000     -1.554003000
6       -5.183566000     -2.297091000      0.889070000
9       -5.764079000     -3.489712000      0.705620000
9       -3.916279000     -2.524001000      1.325187000
9       -5.834281000     -1.648573000      1.864878000
83       0.735736000      3.016066000     -0.486843000
6       -0.028554000      1.214977000     -1.486120000
6        0.792448000      0.636738000     -2.494682000
1        1.796821000      1.015681000     -2.609878000
7       -2.385934000      1.519381000     -0.721775000
1       -3.289300000      1.023515000     -0.731646000
6       -1.194442000      3.363060000      0.452165000
6       -2.325610000      2.552225000      0.194370000
6       -1.299859000      4.417313000      1.382085000
1       -0.435041000      5.052009000      1.572763000
6       -2.476907000      4.666309000      2.072403000
1       -2.536113000      5.480284000      2.788062000
6       -3.587459000      3.840973000      1.832180000
1       -4.516089000      4.010224000      2.369681000
6       -3.521201000      2.807442000      0.915575000
1       -4.378001000      2.163157000      0.741582000
6       -1.428051000      0.920120000     -1.511955000
6        0.289280000     -0.259304000     -3.438673000
1        0.949741000     -0.684691000     -4.185614000
6       -1.898266000     -0.050583000     -2.422010000
1       -2.936019000     -0.361569000     -2.372886000
6       -1.053708000     -0.624586000     -3.362357000
1       -1.465075000     -1.355394000     -4.051785000
15       3.472226000     -0.938999000     -1.518872000
15      -0.547620000     -1.523844000      0.891200000
6       -1.843049000     -0.409303000      1.584415000
1       -1.407523000      0.574042000      1.768871000
1       -2.686981000     -0.315250000      0.906050000
1       -2.216773000     -0.820781000      2.523839000
6       -0.261216000     -2.585829000      2.386383000
1        0.159879000     -1.985502000      3.199323000
1       -1.221801000     -2.999362000      2.705658000
1        0.417670000     -3.406866000      2.157547000
6        4.190176000      0.319786000     -2.686797000
1        4.417891000      1.247964000     -2.153207000
1        5.116911000     -0.070721000     -3.118871000
1        3.501335000      0.533828000     -3.505292000
6        5.026101000     -1.291004000     -0.565950000
1        4.879229000     -2.128004000      0.116004000
1        5.847270000     -1.533159000     -1.246901000
1        5.297314000     -0.405309000      0.017988000

77
Compound 8b-Me'
83       1.260278000      0.858470000     -0.228528000
15      -1.965668000     -1.946999000      1.582739000
6        2.035280000      2.867172000     -0.899329000
6       -4.025926000      1.608401000      1.219939000
7       -4.105889000      0.406060000      0.561943000
6       -5.155320000      2.209384000      1.786049000
1       -5.045433000      3.158571000      2.299412000
6       -2.685298000      2.135108000      1.235267000
7       -1.782868000      1.332991000      0.620132000
6       -5.313909000     -0.191109000      0.465975000
1       -5.315404000     -1.136347000     -0.065604000
7       -0.580155000      1.937385000      0.658107000
7       -1.565208000     -2.051748000     -1.254473000
6       -2.034283000      3.295564000      1.699340000
1       -2.461844000      4.132663000      2.230287000
6       -6.467600000      0.356682000      1.005912000
1       -7.409344000     -0.169471000      0.897587000
6       -0.713853000      3.122773000      1.315544000
1        0.148914000      3.755962000      1.457060000
6        3.428839000      3.085011000     -0.973987000
6        4.453346000      2.114204000     -0.536893000
1        5.307598000      2.049638000     -1.209963000
6       -6.388828000      1.581141000      1.681204000
1       -7.275414000      2.032348000      2.114886000
6       -1.365156000     -2.000233000     -2.645583000
1       -0.851419000     -2.851910000     -3.085221000
6        3.896949000      4.289022000     -1.539288000
1        4.969501000      4.451876000     -1.613915000
6       -1.101467000     -3.208542000     -0.587434000
1       -0.584498000     -3.944574000     -1.195715000
6        4.306665000      1.332278000      3.028108000
1        5.390794000      1.403872000      3.065560000
6        1.163254000      3.865637000     -1.357664000
1        0.089063000      3.712862000     -1.304141000
6        3.019172000      5.274269000     -1.980511000
1        3.407516000      6.197436000     -2.401524000
6       -1.242092000     -3.369756000      0.739894000
1       -0.812154000     -4.224406000      1.247447000
6        1.641878000      5.066209000     -1.885067000
1        0.945904000      5.824984000     -2.233144000
76      -2.336578000     -0.486246000     -0.252424000
6       -1.763183000     -0.948737000     -3.393363000
1       -1.596821000     -0.913789000     -4.463884000
6       -4.221254000      0.640028000     -3.118706000
1       -4.192278000      0.886031000     -4.184380000
1       -4.803097000     -0.272869000     -2.973743000
1       -4.706166000      1.455300000     -2.573025000
6       -3.486474000     -2.551693000      2.444721000
1       -4.196952000     -2.915355000      1.699173000
1       -3.250852000     -3.359583000      3.143519000
1       -3.945913000     -1.723510000      2.992981000
6       -0.853207000     -1.550758000      2.993798000
1       -1.229015000     -0.665986000      3.515447000
1        0.147508000     -1.360012000      2.607975000
1       -0.812250000     -2.390776000      3.694026000
6        4.548482000      1.372179000      0.585487000
1        5.460754000      0.786227000      0.682696000
15      -2.524909000      0.376829000     -2.433518000
6       -1.674110000      1.941159000     -2.916726000
1       -2.096626000      2.772014000     -2.344068000
1       -0.611677000      1.862474000     -2.682060000
1       -1.787768000      2.143783000     -3.985795000
6        3.577071000      1.299764000      4.212033000
1        4.092845000      1.337711000      5.167302000
6        2.184620000      1.212468000      4.164412000
1        1.603786000      1.180737000      5.082319000
6        1.541701000      1.140189000      2.928320000
1        0.460575000      1.052337000      2.903551000
6        2.267369000      1.171081000      1.731800000
6        3.670783000      1.295844000      1.770626000
51       2.569993000     -2.674429000     -0.388130000
9        1.387307000     -1.864671000      0.849928000
9        3.227570000     -0.899212000     -0.650971000
9        3.774512000     -2.936985000      0.990842000
9        1.733090000     -4.313848000     -0.121561000
9        3.758094000     -3.339090000     -1.639521000
9        1.342115000     -2.281679000     -1.753148000

77
Compound 8-Me'
83      -2.614237000     -0.763265000     -0.004327000
15       1.118706000      0.192281000     -2.327726000
6       -4.139080000     -0.291990000      1.559955000
6        0.865254000      3.528864000      0.016452000
7        1.822802000      2.548046000      0.009900000
6        1.204285000      4.885212000      0.022040000
1        0.414661000      5.629232000      0.027310000
6       -0.477733000      2.999677000      0.016248000
7       -0.575231000      1.644046000      0.009082000
6        3.126690000      2.916383000      0.007796000
1        3.837569000      2.098829000      0.001458000
7       -1.898420000      1.333684000      0.010498000
7        0.620120000     -1.482617000     -0.005188000
6       -1.769280000      3.567957000      0.022187000
1       -2.029630000      4.615463000      0.028564000
6        3.518202000      4.245924000      0.012998000
1        4.575733000      4.485693000      0.011015000
6       -2.630293000      2.490842000      0.018223000
1       -3.708729000      2.448108000      0.020186000
6       -5.237289000     -1.174148000      1.628417000
6       -5.473759000     -2.269207000      0.661429000
1       -5.790089000     -3.205085000      1.121825000
6        2.543586000      5.252848000      0.020507000
1        2.827897000      6.300042000      0.024762000
6        0.493930000     -2.157016000      1.179757000
1        0.297357000     -3.229146000      1.117006000
6       -6.154159000     -1.037761000      2.688535000
1       -6.992341000     -1.726954000      2.756177000
6        0.496145000     -2.148196000     -1.195389000
1        0.300200000     -3.220893000     -1.140978000
6       -6.152300000     -1.001647000     -2.703090000
1       -6.990253000     -1.690053000     -2.780880000
6       -4.004394000      0.720602000      2.516585000
1       -3.166199000      1.409151000      2.468177000
6       -6.015456000     -0.022114000      3.630206000
1       -6.740332000      0.073891000      4.433277000
6        0.597442000     -1.521292000     -2.402458000
1        0.520110000     -2.079990000     -3.328772000
6       -4.940849000      0.865658000      3.541913000
1       -4.821989000      1.656193000      4.277608000
76       1.151311000      0.576410000      0.002811000
6        0.593895000     -1.539230000      2.391673000
1        0.514795000     -2.104835000      3.313635000
6        2.714047000      0.311806000      3.240592000
1        2.630847000     -0.095404000      4.252915000
1        3.478390000     -0.233917000      2.688034000
1        3.003559000      1.366115000      3.297974000
6        2.714095000      0.341122000     -3.236667000
1        3.480374000     -0.204625000     -2.686780000
1        2.632697000     -0.061133000     -4.251109000
1        2.999471000      1.396856000     -3.288593000
6       -0.037307000      1.191318000     -3.364259000
1        0.273856000      2.240370000     -3.348961000
1       -1.039266000      1.117612000     -2.937572000
1       -0.061522000      0.837936000     -4.399540000
6       -5.473307000     -2.260217000     -0.692114000
1       -5.789351000     -3.189876000     -1.165129000
15       1.118433000      0.173833000      2.330393000
6       -0.035380000      1.167530000      3.374417000
1        0.281828000      2.214874000      3.372403000
1       -1.036117000      1.104636000      2.943211000
1       -0.065241000      0.802329000      4.405428000
6       -6.013091000      0.026895000     -3.630575000
1       -6.737305000      0.133698000     -4.432880000
6       -4.938924000      0.913806000     -3.529096000
1       -4.819803000      1.714531000     -4.253646000
6       -4.003316000      0.754966000     -2.505037000
1       -3.165503000      1.443181000     -2.446109000
6       -4.138417000     -0.270920000     -1.562720000
6       -5.236281000     -1.152314000     -1.644161000
51       4.559245000     -1.498266000     -0.006618000
9        5.394844000     -0.487248000      1.316114000
9        3.527852000     -2.318428000      1.304706000
9        5.850364000     -2.815314000     -0.013970000
9        3.244822000     -0.041392000      0.000945000
9        5.397442000     -0.469055000     -1.313708000
9        3.531460000     -2.301611000     -1.331111000

76
Compound 7-Me-TS
6       -2.759046000     -1.670138000     -2.261029000
7       -2.256630000     -2.117078000     -1.059755000
6       -3.375540000     -2.556460000     -3.151422000
1       -3.756216000     -2.170208000     -4.090662000
6       -2.591339000     -0.254074000     -2.462822000
7       -1.982676000      0.373328000     -1.427573000
6       -2.374371000     -3.429223000     -0.747212000
1       -1.954580000     -3.711826000      0.209878000
7       -1.892096000      1.678590000     -1.690520000
7       -0.673895000     -2.113263000      1.631176000
6       -2.906236000      0.708142000     -3.446140000
1       -3.386514000      0.554229000     -4.400960000
6       -2.981373000     -4.341321000     -1.594675000
1       -3.047723000     -5.381153000     -1.295457000
6       -2.451506000      1.907925000     -2.912744000
1       -2.481804000      2.905391000     -3.326562000
6       -3.490097000     -3.899394000     -2.822702000
1       -3.966145000     -4.594174000     -3.506852000
6        0.623283000     -2.593907000      1.581658000
1        0.958842000     -3.179355000      2.438803000
6       -1.498961000     -2.447345000      2.661241000
1       -1.100139000     -3.135301000      3.410139000
6       -2.773158000     -1.957150000      2.789788000
1       -3.394138000     -2.241196000      3.632842000
76      -1.332304000     -0.747000000      0.166229000
6        1.466138000     -2.346318000      0.548335000
1        2.502800000     -2.656247000      0.571834000
16       5.333049000     -0.771225000      0.628309000
8        6.747874000     -0.555179000      0.949361000
8        4.621943000      0.444124000      0.098829000
8        4.523910000     -1.545850000      1.595834000
6        5.370219000     -1.875697000     -0.874715000
9        6.109955000     -2.966892000     -0.643206000
9        4.118964000     -2.293593000     -1.202755000
9        5.871219000     -1.234313000     -1.939560000
83      -1.137268000      2.649961000      0.385471000
6       -0.026043000      1.223944000      1.637557000
6       -0.658889000      0.785664000      2.838763000
1       -1.706850000      1.001116000      2.981009000
7        2.196657000      1.637367000      0.599797000
1        3.159825000      1.265728000      0.589224000
6        0.707705000      3.212678000     -0.625812000
6        1.955524000      2.600866000     -0.366490000
6        0.630098000      4.201726000     -1.626735000
1       -0.327663000      4.677240000     -1.834867000
6        1.737665000      4.577138000     -2.372929000
1        1.651828000      5.336350000     -3.144148000
6        2.967375000      3.946767000     -2.124323000
1        3.844473000      4.216226000     -2.705476000
6        3.080649000      2.977921000     -1.143834000
1        4.028683000      2.480840000     -0.960967000
6        1.395828000      1.063594000      1.549945000
6        0.022935000      0.119185000      3.835213000
1       -0.497985000     -0.206312000      4.728930000
6        2.064222000      0.295666000      2.536706000
1        3.115658000      0.065368000      2.404348000
6        1.387992000     -0.161250000      3.649197000
1        1.935815000     -0.729806000      4.395156000
15      -3.306514000     -0.815775000      1.518253000
15       0.736376000     -1.459888000     -0.835031000
6        1.927871000     -0.351356000     -1.707523000
1        1.414682000      0.567436000     -1.994104000
1        2.783167000     -0.115172000     -1.079557000
1        2.300386000     -0.852282000     -2.602955000
6        0.542093000     -2.749583000     -2.154936000
1        0.071245000     -2.311897000     -3.040885000
1        1.536752000     -3.117615000     -2.421208000
1       -0.060131000     -3.586286000     -1.802921000
6       -4.211340000      0.584802000      2.343785000
1       -4.659499000      1.218315000      1.572051000
1       -5.011745000      0.184917000      2.974559000
1       -3.561774000      1.200483000      2.966065000
6       -4.788824000     -1.544329000      0.668418000
1       -4.551340000     -2.523501000      0.254384000
1       -5.617063000     -1.654017000      1.374481000
1       -5.099073000     -0.882532000     -0.146703000
