35
A1
C                 2.654244    0.645317    0.606145
C                 1.292899    0.416054    0.516936
C                 0.422672    1.391309   -0.004707
C                 0.963969    2.612246   -0.438551
C                 2.321188    2.847516   -0.370326
C                 3.210056    1.877030    0.144369
H                 0.875691   -0.522184    0.858884
H                 2.729353    3.791822   -0.719112
N                -0.958772    1.245723   -0.129866
N                -1.437172    0.143550    0.253390
C                -2.836907    0.029644    0.113492
C                -3.387232   -1.191000    0.529267
C                -3.679264    1.032999   -0.399998
C                -4.753282   -1.419295    0.438298
C                -5.042791    0.813992   -0.494257
C                -5.565886   -0.411232   -0.074057
H                -5.196247   -2.354217    0.753809
N                 4.545325    2.142609    0.220948
H                -2.719507   -1.948887    0.922325
H                -3.242294    1.970769   -0.716569
H                 0.288865    3.361364   -0.837722
N                -7.018775   -0.643431   -0.176025
O                -7.451158   -1.726898    0.198728
O                -7.710128    0.260666   -0.630166
H                -5.711275    1.569434   -0.885305
H                 4.866559    2.969232   -0.258268
H                 5.192591    1.362914    0.196793
S                 3.645218   -0.585922    1.473405
C                 6.122579   -1.448450   -1.312586
H                 6.932490   -1.290695   -2.009743
C                 4.627531   -1.263282    0.160101
N                 5.621956   -0.565133   -0.474650
N                 4.500891   -2.519418   -0.236293
N                 5.470849   -2.620771   -1.174337
H                 5.613579   -3.494877   -1.655642
59
A2
C                 1.035608   -1.229611   -1.265816
C                -0.300200   -1.238214   -0.947694
C                -0.988642   -0.055756   -0.611905
C                -0.258396    1.166883   -0.596856
C                 1.088508    1.180739   -0.929514
C                 1.764792   -0.005026   -1.281185
H                 1.526615   -2.166762   -1.484752
H                -0.859770   -2.165327   -0.940173
H                 1.595319    2.124159   -0.891104
N                -2.328611    0.018663   -0.285277
N                -2.971209   -1.070385   -0.240701
C                -4.340871   -0.934791    0.031555
C                -5.058656   -2.072330    0.445765
C                -5.048812    0.268660   -0.135581
C                -6.425445   -2.002374    0.699043
C                -6.407161    0.322994    0.116567
H                -4.510370    1.140795   -0.480437
C                -7.112748   -0.803999    0.536229
H                -6.952729   -2.890882    1.024775
H                -8.177809   -0.748945    0.724409
Cl                -4.244558   -3.606209    0.680068
Cl                -7.266969    1.843458   -0.109809
N                 3.093057    0.019746   -1.626501
C                 3.809173   -1.223301   -1.879978
H                 4.774179   -0.957268   -2.318227
H                 3.278914   -1.796924   -2.650313
C                 3.865860    1.271550   -1.638583
H                 3.246295    2.069490   -2.051077
H                 4.688881    1.126178   -2.342535
C                 4.420148    1.670126   -0.285065
C                 5.506677    0.967847    0.247268
C                 3.857616    2.713309    0.455056
C                 6.013887    1.286847    1.503049
H                 5.948947    0.154377   -0.319421
C                 4.366545    3.036176    1.713910
H                 3.021621    3.280617    0.060919
C                 5.440717    2.322990    2.241983
H                 6.853871    0.728900    1.904338
H                 3.918533    3.847024    2.279349
H                 5.833739    2.574686    3.222063
C                 4.044860   -2.117262   -0.670866
C                 4.570863   -3.395287   -0.882026
C                 3.764801   -1.704774    0.631058
C                 4.824977   -4.245051    0.191422
H                 4.781632   -3.727683   -1.895877
C                 4.015638   -2.555199    1.707729
H                 3.354658   -0.718458    0.804860
C                 4.547101   -3.824950    1.493015
H                 5.234502   -5.234398    0.013097
H                 3.792408   -2.220752    2.715719
H                 4.739478   -4.486047    2.331989
N                -0.955058    2.320508   -0.221550
H                -1.926458    2.138746   -0.006125
C                -0.493330    3.606734   -0.074004
O                 0.656848    3.959583   -0.274444
C                -1.553917    4.599274    0.373430
H                -1.609006    5.403647   -0.364398
H                -2.548390    4.164186    0.502568
H                -1.234654    5.045629    1.318834
55
A3
C                 0.847167   -0.716009   -1.090987
C                -0.512609   -0.744719   -0.871130
C                -1.235339    0.434074   -0.608717
C                -0.552498    1.670992   -0.574962
C                 0.816216    1.692895   -0.804100
C                 1.549806    0.514734   -1.064060
H                 1.383522   -1.644238   -1.244199
H                -1.050115   -1.685048   -0.881246
H                 1.319180    2.652016   -0.826607
N                -2.610625    0.482396   -0.373722
N                -3.217498   -0.621416   -0.381285
C                -4.609110   -0.550367   -0.166897
C                -5.153783   -1.676939    0.470578
C                -5.505105    0.463273   -0.568855
C                -6.504616   -1.790015    0.759689
C                -6.868885    0.354617   -0.305094
C                -7.355026   -0.760119    0.367896
H                -6.894777   -2.661806    1.270197
N                 2.907675    0.558585   -1.285262
C                 3.628244   -0.535113   -1.914639
H                 4.392194   -0.098200   -2.567352
H                 2.944420   -1.074070   -2.576952
C                 3.716877    1.706988   -0.915310
H                 4.682896    1.331725   -0.559871
H                 3.254268    2.201424   -0.055836
C                 3.945511    2.709032   -2.034165
C                 5.008918    3.611743   -1.940626
C                 3.104308    2.764735   -3.146693
C                 5.223885    4.560990   -2.936611
H                 5.674782    3.566844   -1.082364
C                 3.319239    3.712885   -4.147359
H                 2.280427    2.064547   -3.227031
C                 4.377066    4.614112   -4.044712
H                 6.054768    5.254473   -2.852616
H                 2.657679    3.746167   -5.007271
H                 4.544406    5.350884   -4.823816
C                 4.286189   -1.500721   -0.943815
C                 5.331296   -2.316194   -1.387774
C                 3.856199   -1.609295    0.379742
C                 5.931348   -3.232260   -0.527460
H                 5.678855   -2.228933   -2.414198
C                 4.457719   -2.523992    1.244531
H                 3.049890   -0.975278    0.731217
C                 5.494513   -3.338701    0.793740
H                 6.743498   -3.857801   -0.884446
H                 4.114295   -2.598884    2.271517
H                 5.962930   -4.049310    1.467139
C                -1.296879    2.955179   -0.312497
H                -2.146753    3.061708   -0.989928
H                -1.710610    2.964373    0.700363
H                -0.634999    3.817624   -0.426825
H                -4.463784   -2.466307    0.746744
H                -7.544072    1.135761   -0.629713
Cl                -5.006829    1.870677   -1.492647
Cl                -9.075116   -0.873025    0.704877
52
A4
C                 1.931765   -0.928898   -0.863655
C                 0.567472   -1.041923   -0.751336
C                -0.253576    0.087672   -0.567551
C                 0.364187    1.370717   -0.498391
C                 1.743269    1.490838   -0.611440
C                 2.553012    0.350794   -0.800563
H                 2.532803   -1.824226   -0.949657
H                 0.087777   -2.012385   -0.782106
H                 2.167609    2.478824   -0.579203
N                -1.628647    0.053426   -0.428553
N                -2.190673   -1.072298   -0.565005
C                -3.574251   -1.070604   -0.340734
C                -4.332055   -2.156630   -0.818478
C                -4.252993   -0.075249    0.384994
C                -5.703960   -2.237199   -0.601505
C                -5.617254   -0.141219    0.616133
C                -6.335046   -1.226511    0.114548
H                -6.267609   -3.076540   -0.987128
N                 3.913203    0.475254   -0.904627
C                 4.749685   -0.630107   -1.339461
H                 5.617536   -0.204320   -1.853591
H                 4.214422   -1.212097   -2.096335
C                 5.230609   -1.547967   -0.226308
C                 6.174784   -2.536170   -0.522861
C                 4.749578   -1.438830    1.077974
C                 6.629186   -3.402788    0.467029
H                 6.556612   -2.625645   -1.537093
C                 5.204574   -2.305747    2.072725
H                 4.014446   -0.677594    1.313097
C                 6.143747   -3.289015    1.771124
H                 7.362815   -4.164932    0.223657
H                 4.821004   -2.211531    3.083724
H                 6.496846   -3.963083    2.544895
N                -0.482857    2.470912   -0.336871
C                -0.166320    3.807670   -0.253432
O                 0.964034    4.256910   -0.308804
C                -1.371256    4.717817   -0.071881
H                -1.341134    5.490399   -0.843695
H                -2.333467    4.200723   -0.119292
H                -1.285189    5.219838    0.895804
H                -6.122183    0.629067    1.186590
Cl                -8.064073   -1.331159    0.400543
C                 4.602355    1.730700   -0.608013
H                 4.097561    2.226633    0.224254
H                 5.603969    1.471308   -0.253608
C                 4.688132    2.661736   -1.818980
H                 5.203965    2.167687   -2.648543
H                 3.690720    2.949490   -2.158613
H                 5.240114    3.571912   -1.564826
H                -1.458959    2.209842   -0.290592
H                -3.670380    0.746383    0.782392
Cl                -3.570701   -3.441428   -1.734732
59
A5
C                 0.846084   -1.457840   -1.024387
C                -0.505197   -1.417015   -0.778390
C                -1.208096   -0.197795   -0.714951
C                -0.479063    1.010729   -0.908969
C                 0.888289    0.973408   -1.140472
C                 1.579392   -0.252090   -1.219552
H                 1.356878   -2.411741   -1.015169
H                -1.064116   -2.328836   -0.607694
H                 1.393098    1.906872   -1.299418
N                -2.561259   -0.072767   -0.460714
N                -3.226622   -1.145040   -0.364678
C                -4.576828   -0.973075   -0.030298
C                -5.464911   -2.041344   -0.258845
C                -5.096818    0.184927    0.575232
C                -6.811217   -1.952564    0.080607
C                -6.432953    0.289453    0.925547
C                -7.283707   -0.785586    0.670087
H                -7.477432   -2.782757   -0.113886
N                 2.926802   -0.282058   -1.466811
C                 3.609567   -1.496632   -1.882838
H                 4.348465   -1.219509   -2.641237
H                 2.897432   -2.148465   -2.395098
C                 4.298708   -2.245034   -0.755851
C                 5.366847   -3.097890   -1.048431
C                 3.875783   -2.117152    0.568580
C                 5.995699   -3.820889   -0.037469
H                 5.708360   -3.193488   -2.076126
C                 4.506182   -2.837004    1.583408
H                 3.053984   -1.449746    0.803242
C                 5.565398   -3.691910    1.283566
H                 6.825138   -4.478427   -0.278248
H                 4.168522   -2.728608    2.609280
H                 6.056337   -4.250770    2.073787
N                -1.206178    2.205346   -0.882164
C                -0.784596    3.481324   -1.174828
O                 0.358381    3.783796   -1.472362
C                -1.885298    4.527727   -1.109146
H                -2.044287    4.929081   -2.114051
H                -2.836572    4.150419   -0.724445
H                -1.543314    5.351669   -0.478880
H                -6.814431    1.184976    1.401169
Cl                -8.979414   -0.674836    1.110554
C                 3.799129    0.890409   -1.318804
H                 3.315523    1.613490   -0.663017
H                 4.700418    0.547134   -0.799056
H                -2.189727    2.061843   -0.694264
C                 4.186446    1.519731   -2.640496
C                 3.360835    2.454562   -3.276140
C                 5.383973    1.144478   -3.257464
C                 3.725244    2.986874   -4.511140
H                 2.439520    2.785267   -2.809666
C                 5.747562    1.672985   -4.495655
H                 6.043486    0.442861   -2.753436
C                 4.914214    2.594133   -5.127020
H                 3.079836    3.716113   -4.990351
H                 6.681432    1.372520   -4.960348
H                 5.193487    3.011811   -6.089165
H                -4.412180    0.997677    0.782850
Cl                -4.905399   -3.521601   -1.010570
45
A6
C                 2.786263   -0.427862   -0.860508
C                 1.421111   -0.559334   -0.720933
C                 0.589912    0.575508   -0.673563
C                 1.182637    1.841890   -0.763626
C                 2.550509    1.987285   -0.912191
C                 3.393696    0.852412   -0.969292
H                 3.403634   -1.316805   -0.841090
H                 0.969990   -1.539456   -0.626141
H                 2.965885    2.981834   -1.006667
N                -0.800742    0.557593   -0.527744
N                -1.336050   -0.580840   -0.510491
C                -2.736296   -0.584596   -0.329455
C                -3.409069   -1.596925   -1.031663
C                -3.503640    0.249011    0.508831
C                -4.785293   -1.754448   -0.971170
C                -4.886143    0.089707    0.599099
C                -5.515487   -0.897410   -0.151863
H                -5.279444   -2.531587   -1.540850
N                 4.756038    0.976276   -1.106156
C                 5.599106   -0.163949   -1.417973
H                 6.454184    0.203348   -1.995410
H                 5.058042   -0.838394   -2.089526
C                 6.109818   -0.936672   -0.211446
C                 7.086166   -1.920433   -0.398034
C                 5.622771   -0.699659    1.073656
C                 7.566090   -2.657365    0.680982
H                 7.473505   -2.108524   -1.396601
C                 6.102925   -1.436403    2.157466
H                 4.862772    0.058598    1.223914
C                 7.074085   -2.416160    1.965082
H                 8.325037   -3.417125    0.522516
H                 5.713883   -1.243817    3.152287
H                 7.447007   -2.988795    2.808170
H                -2.805938   -2.255153   -1.647280
H                -5.462166    0.728638    1.255488
C                 5.435432    2.258779   -0.955257
H                 4.921036    2.847448   -0.191393
H                 6.435473    2.053888   -0.561854
C                 5.531660    3.038505   -2.268851
H                 6.076279    2.458603   -3.020451
H                 4.536655    3.252912   -2.666939
H                 6.059513    3.986142   -2.120777
H                 0.535958    2.711860   -0.725716
Br                -2.736030    1.571930    1.665760
Br                -7.417360   -1.093537   -0.027109
59
A7
C                 1.600889   -1.600510   -1.026406
C                 0.245910   -1.517068   -0.813657
C                -0.429686   -0.281000   -0.830954
C                 0.330958    0.899262   -1.071978
C                 1.701701    0.819589   -1.270229
C                 2.365774   -0.423240   -1.268657
H                 2.089413   -2.563395   -0.954775
H                -0.337192   -2.406162   -0.607442
H                 2.231367    1.731761   -1.467166
N                -1.784776   -0.112627   -0.615105
N                -2.477805   -1.162393   -0.479827
C                -3.831036   -0.943720   -0.185360
C                -4.747508   -1.989134   -0.402538
C                -4.325612    0.248813    0.373085
C                -6.098414   -1.848014   -0.097827
C                -5.665195    0.406824    0.689809
C                -6.545060   -0.648090    0.446675
H                -6.787130   -2.661475   -0.283307
N                 3.717112   -0.495808   -1.483454
C                 4.380310   -1.745240   -1.820449
H                 5.140273   -1.524891   -2.576661
H                 3.663844   -2.407778   -2.312528
C                 5.029697   -2.447339   -0.641286
C                 6.085164   -3.335873   -0.865640
C                 4.582172   -2.241522    0.665136
C                 6.677224   -4.017456    0.195102
H                 6.445837   -3.492138   -1.879256
C                 5.175785   -2.919738    1.729599
H                 3.770166   -1.546153    0.846717
C                 6.222433   -3.810574    1.497894
H                 7.497228   -4.703417    0.007080
H                 4.819318   -2.750771    2.740815
H                 6.684778   -4.336997    2.326693
N                -0.368908    2.109127   -1.124887
C                 0.088269    3.358275   -1.474523
O                 1.244282    3.619548   -1.760494
C                -0.989689    4.429945   -1.491071
H                -1.123645    4.773026   -2.520958
H                -1.955210    4.096672   -1.101247
H                -0.639644    5.282974   -0.905618
H                -6.023197    1.329819    1.129610
C                 4.612920    0.663406   -1.376744
H                 4.132044    1.430260   -0.770573
H                 5.494504    0.328070   -0.819361
H                -1.359493    1.997348   -0.952820
C                 5.043376    1.214060   -2.720041
C                 4.254973    2.134074   -3.421192
C                 6.244069    0.779064   -3.289846
C                 4.658669    2.592803   -4.673403
H                 3.332546    2.510521   -2.993146
C                 6.646918    1.233881   -4.545010
H                 6.875030    0.089101   -2.735694
C                 5.850301    2.140547   -5.241419
H                 4.041921    3.311352   -5.203772
H                 7.582727    0.887724   -4.972528
H                 6.160262    2.501051   -6.217191
Br                -8.399401   -0.453720    0.882329
Br                -4.175754   -3.649046   -1.165288
H                -3.619193    1.045399    0.571716
45
A8
C                 2.120086   -0.082696   -0.777426
C                 0.764104   -0.303858   -0.668008
C                -0.102424    0.721651   -0.242388
C                 0.450094    1.971299    0.071608
C                 1.808465    2.207995   -0.039894
C                 2.685304    1.185416   -0.473387
H                 2.764078   -0.905602   -1.059886
H                 0.346142   -1.277286   -0.892442
H                 2.189501    3.195052    0.186131
N                -1.485891    0.601709   -0.095100
N                -1.978080   -0.521154   -0.386654
C                -3.378047   -0.612981   -0.225640
C                -3.954690   -1.847263   -0.541565
C                -4.197432    0.433905    0.219959
C                -5.324265   -2.035842   -0.415929
C                -5.565001    0.246018    0.345422
C                -6.139598   -0.995186    0.026994
H                -5.774990   -2.990383   -0.659618
N                 4.038643    1.398450   -0.583746
C                 4.907486    0.450862   -1.258733
H                 5.739312    1.015149   -1.693505
H                 4.372340    0.013510   -2.107866
C                 5.465026   -0.654710   -0.375234
C                 6.448317   -1.505073   -0.890899
C                 5.015582   -0.850497    0.930236
C                 6.972454   -2.535583   -0.115739
H                 6.806001   -1.356886   -1.907081
C                 5.540153   -1.882394    1.710048
H                 4.249721   -0.197751    1.333429
C                 6.518290   -2.726976    1.190537
H                 7.736183   -3.187765   -0.527677
H                 5.180240   -2.025599    2.723988
H                 6.925742   -3.529297    1.797185
H                -3.310801   -2.648650   -0.884927
Cl                -7.859037   -1.279042    0.169650
C                 4.681161    2.590437   -0.039771
H                 4.170045    2.882476    0.881174
H                 5.697791    2.309344    0.250283
C                 4.715777    3.753243   -1.034418
H                 5.257870    3.466842   -1.940972
H                 3.703846    4.044761   -1.326788
H                 5.216731    4.623287   -0.597843
H                -3.748665    1.387316    0.463665
H                -0.219786    2.760275    0.396487
Cl                -6.544117    1.587502    0.906775
52
A9
C                -0.883174   -1.039631    0.802304
C                 0.477452   -0.911848    0.624046
C                 1.090224    0.355822    0.633772
C                 0.280816    1.483249    0.831043
C                -1.084649    1.367229    1.017078
C                -1.709806    0.097913    1.006937
H                -1.318005   -2.029757    0.764976
H                 1.095017   -1.786564    0.463368
H                -1.663836    2.264489    1.188620
N                 2.454111    0.595213    0.460375
N                 3.174517   -0.424910    0.285593
C                 4.548789   -0.151354    0.112780
C                 5.366641   -1.272323   -0.086604
C                 5.121867    1.133515    0.129310
C                 6.735126   -1.127167   -0.267898
C                 6.485739    1.287747   -0.050478
C                 7.278430    0.154623   -0.247377
H                 7.382441   -1.979629   -0.423187
N                -3.069910   -0.033949    1.186303
C                -3.701382   -1.335162    1.348324
H                -4.617130   -1.208474    1.931142
H                -3.057322   -2.005179    1.921668
H                 4.903476   -2.252189   -0.095526
C                -3.949954    1.123906    1.233137
H                -3.613270    1.888368    0.529618
H                -4.947559    0.817841    0.908532
C                -4.029787    1.699860    2.641158
H                -4.424186    0.965620    3.348743
H                -3.049200    2.016974    3.002395
H                 4.479764    1.990396    0.284164
H                 0.754691    2.458740    0.844875
N                 8.731915    0.320556   -0.438768
O                 9.403538   -0.689808   -0.609055
O                 9.183113    1.459396   -0.416294
H                 6.950485    2.264680   -0.041831
O                -4.914038    2.831997    2.570048
C                -5.138869    3.475867    3.744422
O                -4.645275    3.134857    4.786675
C                -6.070571    4.643378    3.539857
H                -5.633327    5.349170    2.827880
H                -7.017146    4.297533    3.115169
H                -6.247572    5.138481    4.493615
C                -4.041908   -1.955179   -0.000751
H                -4.734116   -1.324026   -0.564500
H                -3.149713   -2.100532   -0.613667
O                -4.656234   -3.225642    0.276811
C                -5.062068   -3.931387   -0.810224
O                -4.930911   -3.535413   -1.938134
C                -5.679013   -5.241969   -0.392280
H                -4.948126   -5.838351    0.161246
H                -6.525104   -5.061634    0.276718
H                -6.010278   -5.785774   -1.275824
48
A10
C                -1.631452   -0.278633    0.997937
C                -0.267026   -0.357060    0.825605
C                 0.472232    0.761758    0.394022
C                -0.220766    1.952571    0.131693
C                -1.589704    2.044603    0.301072
C                -2.337845    0.933702    0.763244
H                -2.167427   -1.172920    1.285529
H                 0.256132   -1.287673    1.006235
H                -2.077602    2.982731    0.075592
N                 1.849594    0.787458    0.183327
N                 2.466287   -0.286411    0.427725
C                 3.858069   -0.227426    0.203211
C                 4.563577   -1.409581    0.469779
C                 4.552822    0.907090   -0.255867
C                 5.937693   -1.471753    0.285295
C                 5.923300    0.854198   -0.442810
C                 6.602232   -0.335876   -0.170211
H                 6.498638   -2.374556    0.485677
N                -3.696934    1.016569    0.969008
C                -4.455537   -0.121091    1.465786
H                -5.361532    0.268418    1.937333
H                -3.889166   -0.600368    2.271341
C                -4.849505   -1.161992    0.428029
C                -5.802295   -2.125996    0.772060
C                -4.282539   -1.196975   -0.846277
C                -6.181566   -3.108186   -0.138805
H                -6.253592   -2.103458    1.761039
C                -4.660614   -2.180363   -1.761524
H                -3.538159   -0.460610   -1.123262
C                -5.609991   -3.137745   -1.411755
H                -6.925210   -3.847375    0.141733
H                -4.208458   -2.197313   -2.748111
H                -5.903986   -3.901678   -2.124179
H                 4.008431   -2.270928    0.822894
C                -4.451437    2.185631    0.534505
H                -5.426993    2.172842    1.022534
H                -3.954925    3.104912    0.856021
C                -4.655702    2.233999   -0.977430
H                -3.684047    2.142152   -1.482006
H                -5.285447    1.391526   -1.289808
H                 3.997351    1.813342   -0.457601
H                 0.346463    2.810104   -0.213943
N                 8.062041   -0.390909   -0.370388
O                 8.632616   -1.446846   -0.123255
O                 8.621136    0.622658   -0.772697
H                 6.479586    1.712770   -0.794824
O                -5.270661    3.485654   -1.252984
H                -5.465609    3.531261   -2.194196
40
C1
C                -2.048103   -4.163702   -3.128103
C                -2.219859   -4.305471   -1.729222
C                -2.475980   -3.217217   -0.931053
C                -2.560889   -1.915141   -1.476325
C                -2.357954   -1.768792   -2.858057
C                -2.111433   -2.864622   -3.666026
H                -2.164301   -5.276671   -1.252218
H                -2.388922   -0.779137   -3.294201
H                -1.940223   -2.689847   -4.717686
O                -2.638840   -3.447775    0.415299
N                -2.821075   -0.846170   -0.641343
C                -1.802411    1.320956   -1.123391
C                -2.913550    0.482439   -1.172827
C                -4.113279    0.918174   -1.730569
C                -4.199407    2.208611   -2.250041
C                -3.091273    3.054953   -2.203663
C                -1.894355    2.612272   -1.639746
H                -0.881237    0.956544   -0.682113
H                -4.963221    0.245072   -1.755395
H                -5.129862    2.552403   -2.688981
H                -3.160185    4.059305   -2.607982
H                -1.032359    3.269888   -1.604988
C                -2.922868   -2.375643    1.237505
C                -3.019571   -1.066854    0.741024
C                -3.109919   -2.642565    2.583083
C                -3.313742   -0.032163    1.629457
C                -3.399889   -1.600322    3.466213
H                -3.024615   -3.669363    2.920171
C                -3.501696   -0.299318    2.986596
H                -3.395285    0.980698    1.255885
H                -3.544459   -1.813192    4.519366
H                -3.728777    0.518424    3.661456
C                -1.788364   -5.344056   -3.938197
C                -1.971558   -5.499786   -5.300008
C                -2.555204   -4.512018   -6.141719
C                -1.612337   -6.710240   -5.962788
N                -3.030395   -3.728612   -6.846909
N                -1.329622   -7.680872   -6.522829
C                -1.297816   -6.493682   -3.233641
N                -0.908982   -7.395527   -2.626845
45
C2
C                -2.566777   -3.631371   -3.729181
C                -3.268490   -3.850355   -2.519832
C                -3.432200   -2.851644   -1.586438
C                -2.883282   -1.568200   -1.797530
C                -2.149985   -1.350388   -2.985757
C                -2.001000   -2.349851   -3.921611
H                -3.711870   -4.820048   -2.324071
H                -1.674172   -0.393223   -3.152322
H                -1.399989   -2.139537   -4.794462
O                -1.455143   -2.188220    0.665812
N                -3.038422   -0.570629   -0.852548
C                -2.052626    1.592304   -0.300995
C                -2.828781    0.807024   -1.157669
C                -3.422041    1.383099   -2.285088
C                -3.222558    2.733157   -2.560403
C                -2.448806    3.519361   -1.706458
C                -1.869625    2.944512   -0.574803
H                -1.602223    1.135033    0.572681
H                -4.031006    0.768893   -2.938686
H                -3.684462    3.173300   -3.437991
H                -2.300648    4.572548   -1.919934
H                -1.264876    3.548556    0.093647
C                -2.577045   -1.726363    1.270110
C                -3.402450   -0.888991    0.491222
C                -2.952297   -2.022571    2.583540
C                -4.555469   -0.341724    1.045846
C                -4.114022   -1.468172    3.122319
H                -2.335780   -2.669942    3.194018
C                -4.915641   -0.621457    2.362179
H                -5.163043    0.310322    0.427821
H                -4.385456   -1.702816    4.146222
H                -5.816795   -0.189972    2.783019
C                -2.435683   -4.708990   -4.692699
C                -2.139544   -4.619660   -6.041544
C                -2.008312   -3.390762   -6.746835
C                -1.983604   -5.787145   -6.845321
N                -1.903388   -2.408301   -7.347489
N                -1.851859   -6.718682   -7.516759
C                -2.649528   -6.034826   -4.184509
N                -2.831456   -7.081936   -3.733740
C                -0.643109   -3.117457    1.373204
H                -1.214688   -4.014287    1.636429
H                 0.165197   -3.380655    0.693262
H                -0.231484   -2.667127    2.283606
H                -3.994854   -3.049710   -0.683093
42
C3
C                -1.740046    2.796259    0.102896
C                -0.571755    3.165099    0.825288
C                -0.351366    4.565615    1.038205
C                -1.393211    5.467800    0.762764
C                -2.544284    5.054118    0.123433
C                -2.703826    3.712739   -0.246868
H                -1.916684    1.754857   -0.126534
H                -1.270175    6.520052    0.988819
H                -3.604361    3.407229   -0.762793
N                -3.594106    6.026185   -0.183450
O                -4.580872    5.623311   -0.791413
O                -3.430811    7.184846    0.185400
C                 0.883876    5.209211    1.449377
H                 0.729095    6.111307    2.037793
C                 2.186084    4.940003    1.154682
C                 3.187923    5.767691    1.753138
C                 2.640568    3.915477    0.171690
C                 4.551797    2.846185   -0.739346
H                 4.135027    1.850008   -0.565427
H                 4.251601    3.162984   -1.741209
C                 6.052855    2.884677   -0.545194
H                 6.536116    2.206788   -1.255188
H                 6.436434    3.894433   -0.710585
H                 6.320666    2.576155    0.468666
O                 3.974785    3.759281    0.224051
O                 1.920295    3.315306   -0.590280
N                 3.977963    6.443895    2.256757
N                 0.252817    2.190070    1.309939
C                 1.067900    2.311785    2.519690
H                 1.349762    1.291866    2.789188
H                 2.006597    2.843142    2.325669
C                 0.320846    0.881096    0.652669
H                 0.062099    1.004619   -0.398935
H                 1.370087    0.571424    0.667529
C                 0.345514    2.933979    3.712003
H                -0.579725    2.390243    3.921934
H                 0.992828    2.878022    4.591540
H                 0.092586    3.982452    3.552307
C                -0.549974   -0.178615    1.330040
H                -0.433884   -1.146143    0.831853
H                -0.264970   -0.303330    2.379205
H                -1.606441    0.100063    1.303187
33
C4
C                -0.192644    1.297533    0.758391
C                 1.103712    1.157163    0.234119
C                 1.113966    3.549139   -0.261133
C                -0.173928    3.638360    0.240487
C                -0.831781    2.526316    0.763653
H                -0.717979    0.428865    1.132650
H                 1.600486    4.449716   -0.608551
H                -1.837592    2.635420    1.147148
N                -0.852588    4.949034    0.253160
C                 1.258898   -1.147694    1.068122
C                 2.133638   -0.614852   -1.125497
C                 2.331768   -2.230683    1.174306
H                 0.334779   -1.590765    0.665246
H                 1.048404   -0.736312    2.057956
C                 3.170391   -1.717368   -0.945834
H                 1.241298   -1.031283   -1.616522
H                 2.530316    0.179668   -1.756897
H                 1.963437   -3.071944    1.764029
H                 3.223144   -1.809132    1.662956
H                 3.401331   -2.183090   -1.905264
H                 4.092412   -1.292365   -0.520325
N                 1.752172   -0.076679    0.197676
O                 2.674227   -2.746474   -0.101899
O                -0.230397    5.914596   -0.165296
O                -1.998173    4.984800    0.684654
C                 1.780330    2.317101   -0.252654
C                 3.190535    2.203315   -0.575760
C                 3.945005    2.947335   -1.427291
C                 3.422431    3.977511   -2.267751
C                 5.345880    2.680235   -1.542727
N                 3.000577    4.806670   -2.952022
N                 6.473015    2.445081   -1.633401
H                 3.704469    1.397162   -0.059457
45
C5
C                -0.182797    2.122521    0.501615
C                 1.190589    1.862325    0.357085
C                 0.910605    1.948317   -2.066730
C                -0.442780    2.182264   -1.880766
C                -0.998388    2.283035   -0.606259
H                -0.620448    2.164722    1.490552
H                 1.302406    1.920908   -3.073732
H                -2.059917    2.464215   -0.501958
N                -1.312042    2.360439   -3.059389
C                 1.578256    2.169781    2.768073
C                 2.739361    0.399109    1.599000
C                 2.797830    2.293187    3.682236
H                 0.848341    1.481575    3.222844
H                 1.108605    3.148503    2.646310
C                 3.918151    0.580784    2.547185
H                 2.053264   -0.356707    2.010502
H                 3.085278    0.052318    0.626148
H                 2.490893    2.589151    4.687118
H                 3.476804    3.055827    3.271444
H                 4.414551   -0.374125    2.728391
H                 4.639751    1.284767    2.106029
N                 2.021723    1.682070    1.461353
O                 3.478930    1.055923    3.813241
O                -0.788694    2.320780   -4.163568
O                -2.507113    2.539747   -2.856057
C                 1.751346    1.808615   -0.955985
C                 3.198549    1.758232   -1.073140
C                 3.983566    1.285215   -2.071490
C                 3.464166    0.663122   -3.246558
N                 3.019159    0.160400   -4.186003
H                 3.722749    2.151477   -0.209727
C                 5.475028    1.336694   -1.997135
O                 6.205042    0.958671   -2.870708
O                 5.885803    1.849163   -0.799067
C                 7.244359    1.996237   -0.498258
C                 8.174751    0.985186   -0.720176
C                 7.601240    3.191269    0.116687
C                 9.492692    1.191240   -0.315472
H                 7.880282    0.069561   -1.213856
C                 8.921375    3.381401    0.519607
H                 6.846638    3.954522    0.270988
C                 9.870105    2.382672    0.303282
H                10.227318    0.412006   -0.488965
H                 9.206267    4.311729    0.999559
H                10.898652    2.532210    0.613834
66
C6
C                -1.273021    1.428810    1.099280
C                 0.144349    1.366468    1.123982
C                 0.857663    2.557963    0.876537
C                 0.206277    3.753824    0.626379
C                -1.220046    3.835583    0.658413
C                -1.915820    2.624916    0.880203
H                -1.871937    0.543403    1.260229
H                 1.930089    2.568947    0.839917
H                -2.996615    2.633139    0.901201
C                -1.866144    5.109433    0.533783
H                -1.232256    5.981101    0.672224
C                -3.164923    5.464979    0.301487
C                -3.470526    6.923252    0.259248
C                -5.184507    8.534151   -0.030087
H                -4.628026    9.018015   -0.837070
H                -4.911531    9.027879    0.906132
C                -6.679163    8.543969   -0.273497
H                -7.206130    8.041824    0.541916
H                -7.038404    9.575610   -0.338356
H                -6.921463    8.030680   -1.207612
C                -4.222019    4.543727    0.068636
N                -5.069203    3.777976   -0.116854
N                 0.817994    0.191783    1.357377
C                 0.119729   -1.092623    1.368799
H                -0.766633   -1.014855    2.002909
H                 0.778818   -1.814813    1.855482
C                 2.269459    0.166003    1.249338
H                 2.691988    0.959187    1.870768
H                 2.632830   -0.772049    1.663447
C                 2.777891    0.330105   -0.209347
H                 2.998612   -0.645934   -0.647298
H                 2.028124    0.830122   -0.821597
C                -0.258257   -1.580955   -0.032488
H                -0.903193   -0.854679   -0.533674
H                 0.637275   -1.720509   -0.645601
H                -0.789168   -2.536649    0.020301
N                 3.974836    1.157280   -0.268845
C                 4.052781    2.379061   -0.941696
C                 5.148624    0.803833    0.391032
C                 6.176582    1.894576    0.128487
H                 6.609852    2.216381    1.077213
H                 6.985055    1.466439   -0.470975
C                 5.401090    2.994519   -0.610657
H                 5.881821    3.356038   -1.521321
H                 5.190443    3.851584    0.032317
O                 5.281287   -0.208016    1.037702
O                 3.175336    2.842465   -1.630135
C                 2.280738    5.173689    0.413068
C                 2.724992    6.467089   -0.301576
C                 1.912995    7.674140    0.209243
H                 2.277011    8.584788   -0.275882
H                 0.843556    7.596430   -0.009404
H                 2.027653    7.795301    1.290455
C                 4.210348    6.708820   -0.016717
H                 4.404459    6.753303    1.057055
H                 4.825254    5.912163   -0.439565
H                 4.516261    7.655875   -0.470766
C                 2.521576    6.292036   -1.820803
H                 2.999933    5.375029   -2.173430
H                 1.461886    6.243091   -2.091710
H                 2.955321    7.148782   -2.345938
O                 3.045738    4.470272    1.050567
O                -4.776355    7.148332    0.044306
O                -2.646784    7.802633    0.392561
N                 0.939432    4.895615    0.252239
H                 0.440838    5.552832   -0.323655
58
C7
C                -0.473626    1.015385    1.312175
C                 0.931715    1.223623    1.263840
C                 1.399904    2.493136    0.858851
C                 0.523904    3.531243    0.582451
C                -0.889953    3.349328    0.699862
C                -1.335635    2.050034    1.036794
H                -0.896156    0.053602    1.569088
H                 2.450997    2.687722    0.747541
H                -2.396380    1.858638    1.124105
C                -1.777631    4.467073    0.573446
H                -1.329530    5.447077    0.717412
C                -3.129001    4.519714    0.336792
C                -3.782682    5.789008    0.332273
C                -3.948468    3.389817    0.053210
N                -4.616661    2.476159   -0.183066
N                 1.815186    0.225140    1.591606
C                 1.337722   -1.123902    1.850342
H                 2.140120   -1.688919    2.327661
H                 0.499078   -1.097311    2.549293
C                 0.904304   -1.848886    0.564991
H                 0.187264   -1.236024    0.017140
H                 1.764678   -2.056956   -0.070347
N                 0.275516   -3.122242    0.879037
C                 0.915561   -4.355201    0.738896
C                -1.012812   -3.208154    1.396402
C                -1.340147   -4.682058    1.593790
H                -1.624120   -4.843858    2.635982
H                -2.210713   -4.929361    0.981626
C                -0.066737   -5.435402    1.176456
H                -0.221118   -6.125008    0.343443
H                 0.384896   -6.009413    1.988910
O                -1.715463   -2.254928    1.636488
O                 2.044762   -4.498177    0.341748
C                 2.279285    5.306532    0.216226
C                 2.412751    6.705967   -0.421912
C                 1.414532    7.687849    0.221745
H                 1.577006    8.690157   -0.185204
H                 0.371421    7.422515    0.021515
H                 1.551537    7.734008    1.305874
C                 3.840129    7.212444   -0.192679
H                 4.061018    7.289747    0.874041
H                 4.571699    6.532739   -0.633860
H                 3.953329    8.200217   -0.649232
C                 2.143980    6.607843   -1.936539
H                 2.828443    5.898823   -2.411194
H                 1.119322    6.294109   -2.161156
H                 2.295101    7.588827   -2.396789
O                 3.210264    4.732680    0.746128
N                 1.004703    4.771395    0.122186
H                 0.346243    5.329619   -0.394358
N                -4.292780    6.826813    0.323378
C                 3.262523    0.419962    1.473014
H                 3.524374    1.393613    1.893385
H                 3.743916   -0.327445    2.107520
C                 3.776174    0.297013    0.035755
H                 4.851762    0.494477   -0.002403
H                 3.599896   -0.708416   -0.356784
H                 3.273242    1.013634   -0.617894
45
C8
C                 0.012143    0.921524   -0.351609
C                 1.362952    1.282791   -0.571392
C                 1.729146    2.619559   -0.430157
C                 0.826975    3.634620   -0.052978
C                -0.541335    3.275886    0.059628
C                -0.913675    1.963214   -0.110614
H                 2.753399    2.866598   -0.676177
C                -1.540429    4.365070    0.331668
H                -2.516636    4.048149   -0.051078
C                -1.088915    5.568305   -0.502655
H                -1.100944    5.253564   -1.551409
H                -1.794318    6.398197   -0.411223
C                -1.683888    4.628390    1.839726
H                -2.261806    5.537664    2.034122
H                -2.194678    3.786719    2.315108
H                -0.706982    4.728472    2.315935
C                 0.323540    6.096303   -0.157186
N                 1.228138    4.948092    0.203428
C                 0.210917    7.111727    1.003057
H                 0.078408    6.614995    1.962269
H                 1.076351    7.768471    1.073965
H                -0.654374    7.757778    0.833155
C                 0.865743    6.810716   -1.406989
H                 0.166519    7.593675   -1.714309
H                 1.833927    7.283572   -1.226934
H                 0.973330    6.102439   -2.233153
C                 2.677011    5.176633    0.222646
H                 3.130942    4.300309    0.682160
H                 3.090959    5.265820   -0.791001
C                 3.148622    6.364578    1.057445
H                 2.970707    7.325702    0.586943
H                 2.715530    6.350193    2.055255
Cl                 4.953933    6.256287    1.249699
C                -0.538213   -0.412557   -0.396595
H                -1.562323   -0.477070   -0.758260
C                -0.004112   -1.599625    0.018832
C                 1.219763   -1.716914    0.739310
C                -0.746367   -2.808952   -0.160086
N                 2.192916   -1.814323    1.354571
N                -1.352794   -3.780734   -0.312615
H                -1.967616    1.713904   -0.014388
C                 2.409537    0.324199   -1.081783
H                 3.039263   -0.055108   -0.272884
H                 1.964882   -0.541088   -1.576917
H                 3.057684    0.833084   -1.800849
42
C9
C                -0.038998    0.888058   -0.087620
C                 1.314216    1.240535   -0.261746
C                 1.723428    2.559393   -0.202097
C                 0.814184    3.614472    0.058672
C                -0.556514    3.268662    0.192167
C                -0.947913    1.949383    0.120123
H                 2.061070    0.486866   -0.467465
H                 2.767752    2.760179   -0.394595
H                -2.005530    1.722491    0.231468
C                -1.550095    4.380496    0.384514
H                -2.528725    4.039681    0.030178
C                -1.096703    5.513776   -0.540968
H                -1.108735    5.118498   -1.562010
H                -1.800139    6.349757   -0.514949
C                -1.687178    4.758250    1.868600
H                -2.261190    5.681748    1.994888
H                -2.199708    3.957395    2.408270
H                -0.708525    4.891052    2.333114
C                 0.315867    6.062666   -0.234865
N                 1.218216    4.940616    0.208140
C                 0.206616    7.161793    0.847441
H                 0.095274    6.738595    1.843883
H                 1.063773    7.833012    0.853921
H                -0.669750    7.782263    0.643466
C                 0.861001    6.679744   -1.534304
H                 0.165352    7.441723   -1.897286
H                 1.831758    7.159480   -1.390799
H                 0.963438    5.912193   -2.306257
C                 2.668090    5.171906    0.222337
H                 3.119604    4.338616    0.756966
H                 3.089000    5.177803   -0.791821
C                 3.133550    6.423966    0.962095
H                 2.961176    7.343761    0.413650
H                 2.691694    6.491292    1.953812
Cl                 4.936262    6.329378    1.178701
C                -0.575941   -0.444930   -0.124007
H                -1.653934   -0.496564    0.008650
C                 0.026959   -1.662634   -0.291600
C                 1.426152   -1.857118   -0.479152
C                -0.772990   -2.846344   -0.282718
N                 2.561469   -2.012827   -0.632243
N                -1.429431   -3.797789   -0.274066
36
C10
C                -0.327666    2.211728   -0.615341
C                 1.079603    2.274314   -0.760903
C                 1.703481    3.498615   -0.417911
C                 0.959932    4.574060    0.013529
C                -0.445885    4.519252    0.147590
C                -1.084506    3.289333   -0.184127
H                -0.857866    1.299610   -0.854496
H                 2.776232    3.612722   -0.481799
H                 1.492436    5.481807    0.257690
N                 1.805317    1.199596   -1.221361
C                -1.248070    5.623674    0.598602
H                -2.314313    5.431387    0.640021
C                -2.581712    3.112931   -0.076887
H                -2.934646    3.278233    0.946202
H                -3.116459    3.817946   -0.721548
H                -2.876266    2.104124   -0.372123
C                 1.172485   -0.093046   -1.409445
H                 1.841394   -0.723943   -1.995376
H                 0.255808    0.013944   -1.994030
C                 0.856083   -0.794816   -0.063636
H                 1.785525   -1.003964    0.472393
H                 0.262507   -0.127720    0.567649
C                 3.267746    1.253005   -1.292638
H                 3.589443    0.466656   -1.978842
H                 3.562340    2.197262   -1.756722
C                 0.125388   -2.039497   -0.273630
N                -0.452564   -3.013101   -0.489466
C                 3.956787    1.082263    0.064554
H                 3.757166    0.092234    0.484230
H                 5.040377    1.191191   -0.041529
H                 3.604371    1.830847    0.778117
C                -0.917580    6.894841    0.992386
C                 0.401927    7.429932    1.045353
C                -1.959447    7.787210    1.393279
N                 1.470908    7.868480    1.090926
N                -2.809934    8.500659    1.715864
