298
C_NAPSO3
H      -1.250969    0.393476    1.293602
C      -1.112608    0.215879    2.367254
C       0.247030    0.797999    4.391202
C      -2.212698    0.259402    4.617764
C      -1.044654    1.105538    5.198237
C      -2.408374    0.542815    3.123701
C       0.041112    1.079747    2.897226
H       0.549207   -0.250181    4.507363
H      -2.028187   -0.814669    4.742672
H      -0.868649   -0.847198    2.484104
H       1.082595    1.400678    4.772078
H      -3.141656    0.474915    5.162820
H      -3.224438   -0.079083    2.738327
H       0.960074    0.838981    2.350603
C      -1.396552    2.606377    4.950266
H      -0.588147    3.236501    5.346968
H      -2.307755    2.861462    5.509666
C      -2.757467    2.022827    2.926296
H      -3.692401    2.258680    3.452381
H      -2.956356    2.191087    1.860716
C      -1.611144    2.938014    3.439014
C      -0.298233    2.562114    2.697104
H       0.530881    3.185973    3.057432
H      -0.380003    2.755859    1.620326
C      -0.832236    0.739944    6.677211
C      -0.464004   -0.028498    9.379984
C      -0.529543   -0.590740    7.031501
C      -0.929278    1.675975    7.721230
C      -0.745692    1.296558    9.058955
C      -0.349989   -0.971741    8.363596
H      -0.431195   -1.360425    6.269925
H      -1.149701    2.722328    7.531230
H      -0.822642    2.042071    9.849430
H      -0.122761   -2.007691    8.601131
C      -1.958604    4.410096    3.155623
C      -2.578297    7.107870    2.548318
C      -2.061930    5.378820    4.167255
C      -2.182345    4.836231    1.830238
C      -2.488408    6.166184    1.528576
C      -2.368293    6.713357    3.867604
H      -1.903917    5.128439    5.212931
H      -2.116301    4.132602    1.003494
H      -2.649718    6.457245    0.493855
H      -2.435456    7.438359    4.675793
C      -0.300231   -0.431967   10.740630
C      -0.165900   -0.811734   11.872142
C      -2.872189    8.470955    2.235039
C      -3.104639    9.616648    1.958982
C      -0.002468   -1.307858   13.201643
C       0.308675   -2.117697   15.739089
C       0.123698   -2.667036   13.425328
C       0.033713   -0.440943   14.294459
N       0.180071   -0.878547   15.483703
C       0.286389   -3.079134   14.732818
H       0.101564   -3.380694   12.610978
H      -0.062654    0.633335   14.153098
H       0.395097   -4.128832   14.977173
H       0.433769   -2.414655   16.775826
C      -3.368155   10.983037    1.636840
C      -3.840764   13.588958    1.198392
C      -3.354011   11.956408    2.635058
C      -3.639769   11.368045    0.338177
C      -3.882326   12.710456    0.117863
N      -3.588985   13.182837    2.378133
H      -3.143054   11.680470    3.665153
H      -3.665717   10.652530   -0.475228
H      -4.103931   13.078978   -0.877658
H      -4.029528   14.648267    1.051021
Pd      0.209313    0.454532   17.077217
Pd     -3.555612   14.517206    3.950542
H      -1.497791   15.954331   18.383010
C      -1.376808   14.873239   18.524198
C      -2.461337   12.628882   18.255350
C       0.041333   12.876368   17.999921
C      -1.206374   12.087825   17.514576
C      -0.135302   14.381550   17.765910
C      -2.627757   14.135702   18.024665
H      -2.396168   12.453194   19.335958
H       0.224871   12.709695   19.068914
H      -1.248711   14.706270   19.600822
H      -3.359607   12.097227   17.913318
H       0.939677   12.521331   17.476957
H       0.751066   14.913583   18.130051
H      -3.507124   14.493952   18.572098
C      -1.394315   12.406139   15.997755
H      -2.269518   11.857796   15.621242
H      -0.520922   12.041662   15.438564
C      -0.311962   14.649929   16.265434
H       0.580165   14.314400   15.719478
H      -0.372569   15.734554   16.113410
C      -1.575510   13.930566   15.716587
C      -2.814621   14.403849   16.527252
H      -3.718305   13.893510   16.167377
H      -2.995142   15.477130   16.389319
C      -1.014316   10.594950   17.827330
C      -0.594637    7.875251   18.485924
C      -0.881713   10.172280   19.166142
C      -0.935318    9.608508   16.829512
C      -0.723334    8.262784   17.154915
C      -0.677656    8.830144   19.493351
H      -0.923601   10.889076   19.982542
H      -1.020312    9.853435   15.775254
H      -0.643387    7.519027   16.363164
H      -0.573159    8.538857   20.535050
C      -1.776146   14.281846   14.232138
C      -2.240555   15.008357   11.532684
C      -1.815237   13.314868   13.213345
C      -1.955222   15.626724   13.850908
C      -2.185440   15.986554   12.521123
C      -2.046006   13.673152   11.877054
H      -1.680807   12.257956   13.427082
H      -1.932447   16.421370   14.593017
H      -2.333903   17.033244   12.268596
H      -2.084166   12.896018   11.116422
C      -0.366412    6.507035   18.820313
C      -0.170449    5.356182   19.099735
C      -2.524317   15.389399   10.184525
C      -2.800800   15.767871    9.078438
C       0.051578    3.982969   19.416356
C       0.411341    1.363590   19.856616
C       0.232469    3.579184   20.725986
C       0.076185    3.022167   18.406417
N       0.238541    1.786179   18.669574
C       0.420142    2.228922   20.947631
H       0.226051    4.287854   21.544801
H      -0.045982    3.312628   17.365920
H       0.568327    1.844289   21.949499
H       0.551025    0.297081   20.000339
C      -3.161448   16.267231    7.789401
C      -3.833749   17.068585    5.317312
C      -3.191810   15.424492    6.679053
C      -3.500436   17.596731    7.622461
C      -3.842949   18.004825    6.348241
N      -3.522232   15.851846    5.523464
H      -2.935405   14.373314    6.782403
H      -3.499525   18.293178    8.452900
H      -4.119231   19.034385    6.150046
H      -4.103007   17.365413    4.307842
H       9.517523    9.861158    8.443607
C       9.044370    9.117810    9.097128
C       7.521536    8.773375   11.057490
C       7.583103    7.083172    9.177819
C       6.675722    7.747831   10.251771
C       8.212994    8.136120    8.258745
C       8.149837    9.820336   10.128670
H       8.326563    8.276184   11.612795
H       8.392321    6.504660    9.639759
H       9.854731    8.582271    9.606858
H       6.894624    9.271591   11.809304
H       6.999396    6.369001    8.581400
H       8.860630    7.640698    7.526325
H       8.752659   10.518390   10.720869
C       5.577835    8.557448    9.488121
H       4.917414    9.047798   10.216985
H       4.955029    7.862910    8.907081
C       7.105170    8.900077    7.525358
H       6.517129    8.205585    6.910270
H       7.576864    9.601602    6.826199
C       6.177790    9.639200    8.530292
C       7.041850   10.592931    9.401671
H       6.408882   11.113456   10.132976
H       7.509593   11.375851    8.791732
C       6.132561    6.668133   11.205758
C       5.225503    4.652051   12.988376
C       7.032967    5.854089   11.924807
C       4.761291    6.440988   11.412985
C       4.312819    5.444561   12.295748
C       6.588115    4.859463   12.801261
H       8.106920    5.983418   11.816382
H       4.002739    7.027824   10.903443
H       3.244733    5.290670   12.447757
H       7.311412    4.253019   13.339603
C       5.132083   10.458060    7.751407
C       3.271554   11.998735    6.264948
C       3.748684   10.263388    7.892180
C       5.552514   11.453633    6.844875
C       4.637256   12.213133    6.110142
C       2.828015   11.024932    7.157236
H       3.346640    9.518095    8.573500
H       6.610855   11.654525    6.694356
H       5.001605   12.969902    5.420185
H       1.763329   10.847145    7.292536
C       4.777954    3.643728   13.899495
C       4.420148    2.814937   14.693023
C       2.339632   12.780750    5.513180
C       1.574201   13.455571    4.878854
C       4.004589    1.864529   15.678279
C       3.075476    0.171089   17.541494
C       4.933820    1.241097   16.488666
C       2.654274    1.572311   15.867185
N       2.256607    0.778060   16.780864
C       4.451802    0.365009   17.441791
H       5.994034    1.437706   16.389593
H       1.901872    2.031285   15.242011
H       5.126140   -0.151870   18.113339
H       2.671553   -0.497648   18.294754
C       0.668036   14.271741    4.133657
C      -1.160676   15.742503    2.828127
C      -0.709732   14.112730    4.279764
C       1.134824   15.238526    3.263855
C       0.189795   15.991571    2.593241
N      -1.540414   14.838620    3.639712
H      -1.104300   13.358968    4.956199
H       2.194840   15.405107    3.111936
H       0.489184   16.767691    1.897639
H      -1.921868   16.324479    2.316676
H     -13.148210    6.815314   11.846147
C     -12.354811    6.215052   12.308147
C     -10.548002    4.528087   11.896731
C     -10.272287    6.279339   13.699474
C      -9.518981    5.414323   12.649468
C     -11.358149    7.131998   13.032034
C     -11.630450    5.388726   11.235331
H     -11.035085    3.818829   12.577711
H     -10.749362    5.655357   14.464947
H     -12.841356    5.547308   13.029799
H     -10.038791    3.920603   11.136286
H      -9.563382    6.927401   14.232526
H     -11.884813    7.715458   13.795868
H     -12.350779    4.739597   10.724430
C      -8.898941    6.397637   11.607293
H      -8.355138    5.826040   10.841957
H      -8.163101    7.037393   12.114874
C     -10.709603    8.083544   12.020038
H     -10.008682    8.753746   12.536056
H     -11.491233    8.726706   11.596590
C      -9.969812    7.291482   10.907457
C     -10.980324    6.332584   10.215889
H     -10.472311    5.747890    9.437033
H     -11.777695    6.888540    9.708291
C      -8.493209    4.513912   13.355887
C      -6.668276    2.836320   14.716159
C      -8.920836    3.620296   14.359272
C      -7.122935    4.529050   13.046644
C      -6.219394    3.696846   13.718220
C      -8.021065    2.793836   15.034470
H      -9.970365    3.555913   14.636238
H      -6.717328    5.185488   12.282629
H      -5.161595    3.731625   13.463280
H      -8.382523    2.124669   15.810881
C      -9.395702    8.280969    9.879107
C      -8.420942   10.164054    8.000289
C      -8.018143    8.434156    9.648644
C     -10.268466    9.101746    9.136974
C      -9.789980   10.028863    8.208763
C      -7.534643    9.365804    8.718783
H      -7.282404    7.846449   10.191030
H     -11.344642    9.039575    9.279983
H     -10.494357   10.648427    7.659869
H      -6.461247    9.465454    8.573271
C      -5.746051    2.015333   15.430052
C      -4.972170    1.350941   16.062567
C      -7.946959   11.133601    7.063678
C      -7.606376   11.975876    6.278060
C      -4.045485    0.600688   16.844897
C      -2.185370   -0.688266   18.277222
C      -4.489994   -0.271145   17.821423
C      -2.673281    0.758636   16.655861
N      -1.827977    0.132231   17.372532
C      -3.527313   -0.935955   18.554264
H      -5.545211   -0.424389   18.010892
H      -2.291497    1.431559   15.894517
H      -3.803983   -1.630877   19.338321
H      -1.408722   -1.190227   18.845729
C      -7.247250   12.999247    5.348297
C      -6.427649   14.898508    3.638126
C      -5.908716   13.284017    5.084995
C      -8.222234   13.731204    4.697503
C      -7.795313   14.708798    3.819763
N      -5.568291   14.196121    4.261038
H      -5.121354   12.725831    5.585417
H      -9.277513   13.551935    4.866934
H      -8.509136   15.319724    3.278683
H      -6.067246   15.659309    2.951976
C      -0.807012    6.672377   11.570068
C      -1.955916    7.273987   12.084707
C      -0.819357    5.111600   13.429148
C      -2.557639    6.796783   13.247196
C      -0.245766    5.595216   12.237656
C      -2.002255    5.691829   13.959417
C      -3.705116    7.433707   13.710424
H      -2.292881    4.470275   15.748780
C      -4.347528    7.000338   14.874153
H      -5.249577    7.494568   15.229613
C      -3.827826    5.931340   15.589356
H      -4.317097    5.585243   16.496990
C      -2.668165    5.293796   15.143846
C      -2.505472    8.452208   11.389801
C      -4.263048    8.584498   12.976159
O      -3.619094    9.031521   11.879248
O      -1.959437    8.890268   10.382358
O      -5.294358    9.124163   13.362121
S       0.160529    3.820572   14.262985
O       0.807186    3.148599   13.139189
O      -0.764051    2.962162   14.997796
O       1.031470    4.646603   15.089177
H      -0.329301    7.046527   10.667196
H       0.671195    5.147069   11.856586

312
C_PSO3_end_to_end
Pd     -1.174311   15.041335   15.225681
N      12.531029    9.116588    3.363321
N      -2.177388   13.364442   14.701371
C      -1.621214   12.487449   13.878247
H      -0.741175   12.640910   13.555161
C      13.148313    8.244769    2.540198
H      14.015273    8.445675    2.205148
C      12.537262    7.078032    2.182235
H      12.981655    6.473890    1.599214
C      -2.318224   11.333647   13.476256
C      -4.170523   12.073529   14.789426
H      -5.059018   11.956234   15.104338
C      -3.439307   13.178178   15.155046
H      -3.825186   13.821953   15.736229
C       0.795731    6.798636    9.316611
C       2.737620    6.255366    7.806275
H       3.366464    6.430092    8.550359
H       2.597630    7.105221    7.316114
C      -3.580451   11.124100   13.937589
H      -4.058867   10.344120   13.687704
C       1.413549    5.763836    8.361405
C      -0.239373    6.431282   10.206733
H      -0.526355    5.527151   10.224976
C      11.295164    6.767592    2.653138
H      10.860428    5.964949    2.390849
C      11.329602    8.855301    3.832310
H      10.899682    9.498403    4.385545
C      -0.432068    8.676798   11.022200
C      -0.832932    7.316036   11.026028
H      -1.523397    7.028258   11.611613
C      -1.092703    9.631401   11.902750
C      -1.654920   10.391979   12.605277
C      10.671399    7.667868    3.539432
C       3.338182    5.205044    6.856811
C       4.656915    5.693987    6.282539
C       2.336454    4.967040    5.677639
H       2.178243    5.814231    5.192264
H       2.713617    4.308545    5.041632
C       0.428453    5.505136    7.224345
H       0.257262    6.347489    6.732041
H      -0.430641    5.181528    7.592148
C       1.017721    4.439292    6.251911
H       0.373159    4.281485    5.504132
C       3.498909    3.823586    7.611022
H       3.835671    3.141705    6.979303
H       4.163751    3.923496    8.338147
C       7.118314    6.620133    5.321590
C       1.232470    3.138031    7.019522
H       1.574587    2.440033    6.406945
H       0.372371    2.826660    7.397048
C       9.389737    7.370363    4.157731
C       2.255668    3.386383    8.164238
H       2.397108    2.536916    8.674364
C       1.643707    4.459988    9.104130
H       0.782974    4.128671    9.464639
H       2.255367    4.616476    9.865921
C       1.184677    8.105071    9.337667
H       1.873112    8.399316    8.753920
C       0.559267    9.044152   10.243103
H       0.871017    9.942514   10.272832
C       8.364343    7.039227    4.666919
C       4.900277    6.940921    5.941804
H       4.202608    7.582083    6.003136
C       6.120391    7.334145    5.507271
H       6.225458    8.260964    5.323083
C       5.814600    4.855799    6.431850
H       5.745051    4.033133    6.904380
C       7.057841    5.246436    5.878634
H       7.809289    4.665680    5.866402
N      -1.965753   15.964377   13.600682
N      12.767208   11.768263    2.281775
C      -1.363003   15.998008   12.434909
H      -0.495698   15.619452   12.360656
C       0.037173   18.106413    5.618297
H      -0.344646   18.739323    5.020442
C       1.173783   17.415684    5.208650
C      13.466393   11.804481    1.160030
H      14.317392   11.383395    1.128636
C      -0.554902   17.927910    6.822355
H      -1.326868   18.436618    7.046130
C      11.553307   12.358099    2.367916
H      11.066475   12.314508    3.182617
C      -0.048489   17.009525    7.739276
C       2.004101   19.123104    3.552831
H       1.157715   19.623844    3.664546
H       2.659676   19.477523    4.205396
C       1.759516   17.612296    3.826568
C       5.006013   16.323970    2.113322
C      -1.934912   16.561974   11.313164
C       2.540851   19.330064    2.119065
H       2.673725   20.305855    1.943165
C      10.997625   13.048828    1.244257
C       3.895460   18.590182    2.029095
H       4.293030   18.736891    1.134666
H       4.518384   18.959399    2.705665
C       3.121324   16.887936    3.677257
H       3.756483   17.240234    4.349289
H       2.998958   15.920527    3.849328
C       0.800292   17.076787    2.762250
H       0.629235   16.116493    2.924807
H      -0.063273   17.558150    2.824003
C      -0.685351   16.781869    8.993104
C       1.586242   18.750576    1.102603
H       1.950476   18.877727    0.191730
H       0.716189   19.221048    1.156393
C       1.382843   17.260464    1.372511
H       0.740966   16.891480    0.699942
C      -1.242178   16.611127   10.059336
C       1.681733   16.512821    6.152370
H       2.458418   16.016453    5.927600
C       9.774476   13.682643    1.364854
C       3.708499   17.081961    2.270290
C       2.703360   16.541278    1.240428
H       3.061912   16.667756    0.327048
H       2.569792   15.570170    1.387040
C      12.971827   12.453818    0.003828
H      13.475033   12.461346   -0.801493
C       1.114406   16.311035    7.381313
H       1.510005   15.699339    7.990540
C       7.482731   14.960621    1.745788
C      11.752074   13.066937    0.072741
H      11.411987   13.515678   -0.693530
C      -3.230671   17.071613   11.405048
H      -3.666397   17.443054   10.646032
C      -3.199583   16.458494   13.715537
H      -3.633998   16.424242   14.560349
C       5.447728   15.338323    2.978559
H       4.878809   15.061954    3.687326
C       6.989572   15.868658    0.792496
H       7.476450   16.015651   -0.009629
C       5.838818   16.533517    1.001148
H       5.573048   17.178999    0.357140
C       8.727974   14.259544    1.542878
C      -3.864655   17.022460   12.641647
H      -4.742784   17.369687   12.746797
C       6.717610   14.730378    2.846476
H       7.039598   14.157797    3.532847
Pd     13.496265   10.828665    3.916728
N      -0.209075   16.753412   15.779088
N      14.499342   12.505558    4.441039
C      13.943168   13.382551    5.264163
H      13.063129   13.229090    5.587248
C      -0.826360   17.625231   16.602212
H      -1.693319   17.424325   16.937262
C      -0.215309   18.791968   16.960175
H      -0.659701   19.396110   17.543195
C      14.640177   14.536353    5.666153
C      16.492477   13.796471    4.352984
H      17.380972   13.913766    4.038072
C      15.761261   12.691822    3.987364
H      16.147139   12.048047    3.406181
C      11.526223   19.071364    9.825799
C       9.584334   19.614634   11.336135
H       8.955490   19.439908   10.592050
H       9.724324   18.764779   11.826296
C      15.902405   14.745900    5.204821
H      16.380820   15.525881    5.454706
C      10.908405   20.106164   10.781005
C      12.561327   19.438718    8.935677
H      12.848309   20.342849    8.917434
C       1.026790   19.102408   16.489272
H       1.461525   19.905051   16.751561
C       0.992352   17.014699   15.310099
H       1.422271   16.371597   14.756865
C      12.754022   17.193202    8.120210
C      13.154886   18.553964    8.116382
H      13.845351   18.841742    7.530796
C      13.414657   16.238599    7.239659
C      13.976873   15.478021    6.537133
C       1.650554   18.202132   15.602978
C       8.983772   20.664956   12.285599
C       7.665039   20.176013   12.859871
C       9.985500   20.902960   13.464771
H      10.143710   20.055769   13.950146
H       9.608337   21.561455   14.100778
C      11.893500   20.364864   11.918064
H      12.064692   19.522511   12.410369
H      12.752595   20.688472   11.550262
C      11.304233   21.430708   12.890499
H      11.948795   21.588515   13.638278
C       8.823045   22.046414   11.531388
H       8.486283   22.728295   12.163106
H       8.158203   21.946504   10.804263
C       5.203639   19.249867   13.820820
C      11.089484   22.731969   12.122888
H      10.747367   23.429967   12.735464
H      11.949582   23.043340   11.745361
C       2.932217   18.499637   14.984678
C      10.066286   22.483617   10.978172
H       9.924846   23.333084   10.468046
C      10.678247   21.410012   10.038280
H      11.538980   21.741329    9.677771
H      10.066587   21.253524    9.276488
C      11.137276   17.764929    9.804742
H      10.448841   17.470684   10.388490
C      11.762687   16.825848    8.899306
H      11.450937   15.927486    8.869578
C       3.957611   18.830773   14.475490
C       7.421677   18.929079   13.200606
H       8.119345   18.287917   13.139273
C       6.201563   18.535855   13.635138
H       6.096496   17.609036   13.819327
C       6.507354   21.014201   12.710560
H       6.576902   21.836867   12.238030
C       5.264113   20.623564   13.263776
H       4.512664   21.204320   13.276008
N      14.287707    9.905623    5.541728
N      -0.445254   14.101737   16.860635
C      13.684956    9.871992    6.707500
H      12.817652   10.250548    6.781754
C      12.284781    7.763587   13.524112
H      12.666599    7.130677   14.121968
C      11.148170    8.454316   13.933760
C      -1.144440   14.065519   17.982380
H      -1.995438   14.486605   18.013773
C      12.876856    7.942090   12.320055
H      13.648821    7.433382   12.096280
C       0.768646   13.511901   16.774494
H       1.255478   13.555492   15.959793
C      12.370443    8.860475   11.403133
C      10.317853    6.746896   15.589579
H      11.164238    6.246156   15.477863
H       9.662278    6.392477   14.937014
C      10.562437    8.257704   15.315842
C       7.315941    9.546030   17.029088
C      14.256866    9.308026    7.829246
C       9.781103    6.539936   17.023345
H       9.648229    5.564145   17.199245
C       1.324328   12.821172   17.898153
C       8.426494    7.279818   17.113314
H       8.028924    7.133109   18.007743
H       7.803570    6.910601   16.436745
C       9.200630    8.982064   15.465153
H       8.565471    8.629766   14.793120
H       9.322995    9.949473   15.293082
C      11.521661    8.793213   16.380160
H      11.692718    9.753507   16.217603
H      12.385226    8.311850   16.318407
C      13.007305    9.088131   10.149306
C      10.735712    7.119424   18.039807
H      10.371477    6.992273   18.950679
H      11.605765    6.648952   17.986017
C      10.939111    8.609536   17.769899
H      11.580988    8.978520   18.442468
C      13.564131    9.258873    9.083073
C      10.640221    9.357179   12.990039
H       9.863536    9.853547   13.214809
C       2.547477   12.187357   17.777556
C       8.613455    8.788039   16.872120
C       9.618594    9.328722   17.901982
H       9.260042    9.202244   18.815362
H       9.752162   10.299830   17.755370
C      -0.649873   13.416182   19.138581
H      -1.153079   13.408654   19.943902
C      11.207547    9.558965   11.761097
H      10.811949   10.170661   11.151870
C       4.839223   10.909379   17.396622
C       0.569879   12.803063   19.069669
H       0.909967   12.354322   19.835939
C      15.552624    8.798387    7.737362
H      15.988350    8.426946    8.496378
C      15.521537    9.411506    5.426873
H      15.955952    9.445758    4.582061
C       6.874225   10.531677   16.163851
H       7.443145   10.808046   15.455084
C       5.332382   10.001342   18.349914
H       4.845503    9.854349   19.152038
C       6.483136    9.336483   18.141262
H       6.748906    8.691001   18.785270
C       3.593980   11.610456   17.599532
C      16.186608    8.847540    6.500762
H      17.064737    8.500313    6.395613
C       5.604343   11.139622   16.295933
H       5.282356   11.712203   15.609563
C       9.788070   12.029307    8.167423
C       8.344050   14.306142    7.457381
C       8.530305   12.277098    8.735044
C      10.321074   12.933331    7.251535
C       9.600613   14.067530    6.884606
C       7.780160   13.420742    8.397263
H       8.171150   11.561475    9.469432
H      10.016626   14.758078    6.155437
H       7.809064   15.190085    7.121629
N       6.477341   13.678110    8.992709
C       5.656784   12.586351    9.327946
C       6.087567   15.010518    9.213622
O       5.896959   11.403281    9.084554
O       6.787425   16.007584    9.030541
C       4.736474   15.254327    9.775654
C       2.252679   15.796969   10.894038
C       3.920074   14.187985   10.162368
C       4.310945   16.581303    9.940936
C       3.070081   16.851624   10.496012
C       2.644682   14.444629   10.745319
H       4.950512   17.409488    9.642683
H       2.733608   17.875852   10.629146
H       1.285853   16.046677   11.331842
C       4.352836   12.871899    9.978286
C       3.549764   11.791869   10.373742
H       3.884296   10.766752   10.226759
C       2.307482   12.017145   10.953552
H       1.690668   11.174092   11.256464
C       1.854355   13.328499   11.136822
S      11.934125   12.608759    6.490615
O      12.031581   11.151210    6.520039
O      11.793209   13.187668    5.156257
O      12.841342   13.316150    7.389538
S       0.209094   13.551146   11.899225
O      -0.249066   12.186206   12.147223
O      -0.524372   14.264158   10.857521
O       0.522296   14.319768   13.100320
H      10.352261   11.141228    8.440600

312
C_PSO3_tosyl_end
H      -2.048213    0.330328    1.306417
C      -1.828396    0.194877    2.372681
C      -0.253744    0.765788    4.239660
C      -2.716699    0.434784    4.702764
C      -1.440000    1.212788    5.136455
C      -3.024256    0.657859    3.216928
C      -0.572280    0.991660    2.755357
H      -0.022531   -0.296407    4.387695
H      -2.603759   -0.643273    4.870113
H      -1.653767   -0.877143    2.526449
H       0.655497    1.317899    4.513079
H      -3.574983    0.749839    5.311706
H      -3.914506    0.082519    2.937825
H       0.273870    0.654976    2.145400
C      -1.702401    2.721637    4.836715
H      -0.821024    3.312494    5.124170
H      -2.538619    3.065582    5.461462
C      -3.281695    2.148291    2.968174
H      -4.148416    2.478948    3.556521
H      -3.558189    2.284342    1.914817
C      -2.032697    2.995359    3.333737
C      -0.821099    2.485007    2.503579
H       0.079130    3.061307    2.755838
H      -0.983796    2.628321    1.428385
C      -1.128083    0.902901    6.612262
C      -0.603036    0.233637    9.321901
C      -0.921394   -0.430839    7.017080
C      -1.035459    1.893430    7.605313
C      -0.775489    1.563197    8.945496
C      -0.665654   -0.762260    8.350880
H      -0.954318   -1.241287    6.293080
H      -1.159980    2.946568    7.368644
H      -0.708270    2.355825    9.686471
H      -0.513428   -1.803673    8.621706
C      -2.316838    4.471952    3.010378
C      -2.855066    7.174336    2.350339
C      -2.379781    5.465341    4.000825
C      -2.548886    4.874313    1.678566
C      -2.810206    6.208662    1.350140
C      -2.650728    6.799525    3.675240
H      -2.223863    5.238277    5.051603
H      -2.530477    4.148495    0.869401
H      -2.976769    6.485200    0.312766
H      -2.702797    7.543023    4.467973
C      -0.387593   -0.132513   10.689410
C      -0.233305   -0.529836   11.813548
C      -3.100635    8.543456    2.024213
C      -3.293983    9.702385    1.774940
C      -0.059002   -1.095532   13.116406
C       0.304775   -2.039220   15.604448
C       0.089723   -2.462189   13.264638
C      -0.031764   -0.294220   14.258469
N       0.135827   -0.790501   15.423274
C       0.289158   -2.941374   14.544277
H       0.083405   -3.129731   12.410533
H      -0.150217    0.782346   14.174465
H       0.441830   -3.999612   14.722850
H       0.466736   -2.394302   16.617968
C      -3.521428   11.085937    1.502193
C      -3.958160   13.708392    1.142205
C      -3.532572   12.021786    2.538181
C      -3.741005   11.521786    0.208185
C      -3.983951   12.870031    0.030468
N      -3.730316   13.261054    2.310683
H      -3.370542   11.710276    3.569592
H      -3.747407   10.834220   -0.628619
H      -4.183642   13.274341   -0.954656
H      -4.131434   14.773898    1.033510
Pd      0.141032    0.448958   17.079080
Pd     -3.661706   14.546257    3.944817
H      -1.327793   15.831582   18.370987
C      -1.257672   14.748042   18.526619
C      -2.440852   12.552763   18.268864
C       0.074630   12.683909   18.045635
C      -1.202951   11.946287   17.553500
C      -0.028622   14.192281   17.793097
C      -2.533115   14.061236   18.017139
H      -2.399249   12.386975   19.352359
H       0.238683   12.524906   19.118778
H      -1.152922   14.588644   19.606919
H      -3.357640   12.058554   17.919840
H       0.961916   12.280477   17.539008
H       0.875556   14.686935   18.166048
H      -3.403447   14.466456   18.545902
C      -1.351780   12.252970   16.025857
H      -2.245343   11.745657   15.635986
H      -0.487641   11.836309   15.489698
C      -0.167894   14.450496   16.287790
H       0.716920   14.067344   15.761431
H      -0.176644   15.534723   16.120313
C      -1.452956   13.784027   15.725045
C      -2.684342   14.317506   16.514008
H      -3.602609   13.841142   16.144483
H      -2.820319   15.395520   16.366924
C      -1.086630   10.452967   17.903523
C      -0.774979    7.733724   18.626172
C      -0.949722   10.056361   19.250945
C      -1.088024    9.440048   16.932183
C      -0.933217    8.094105   17.289450
C      -0.796164    8.715317   19.610091
H      -0.945148   10.795581   20.048489
H      -1.194997    9.665004   15.873966
H      -0.923147    7.335555   16.509447
H      -0.678481    8.449368   20.657103
C      -1.603762   14.144399   14.236188
C      -2.008498   14.898084   11.527610
C      -1.581713   13.191851   13.203966
C      -1.791418   15.491142   13.861030
C      -1.995801   15.862989   12.529530
C      -1.782198   13.565639   11.863940
H      -1.429122   12.135123   13.406059
H      -1.801735   16.280106   14.608466
H      -2.167543   16.907087   12.282758
H      -1.786740   12.805256   11.085253
C      -0.557317    6.369272   18.986590
C      -0.339126    5.223171   19.270211
C      -2.306635   15.288751   10.183002
C      -2.636012   15.675837    9.093355
C      -0.068695    3.850601   19.551018
C       0.378377    1.226906   19.892253
C       0.212892    3.418446   20.832406
C      -0.085411    2.917089   18.516603
N       0.146264    1.682396   18.726995
C       0.428030    2.063946   21.005070
H       0.243957    4.103343   21.671181
H      -0.288115    3.235466   17.496678
H       0.634025    1.654217   21.987458
H       0.550961    0.160105   19.997931
C      -3.092993   16.193637    7.839119
C      -3.939770   17.051200    5.436836
C      -3.194710   15.380782    6.710699
C      -3.454681   17.523837    7.727092
C      -3.882428   17.961999    6.488806
N      -3.592735   15.837277    5.586028
H      -2.923970   14.330753    6.770146
H      -3.395325   18.197209    8.572953
H      -4.178209   18.992487    6.335912
H      -4.281956   17.363013    4.455703
H       9.448177   10.152620    8.711846
C       8.974959    9.399023    9.353400
C       7.448322    9.024225   11.305225
C       7.515282    7.362092    9.402390
C       6.604226    8.012727   10.484418
C       8.149185    8.425952    8.498669
C       8.075103   10.085074   10.390829
H       8.247580    8.509520   11.854572
H       8.330831    6.784786    9.851806
H       9.784967    8.859442    9.859385
H       6.822895    9.515232   12.063532
H       6.934049    6.652932    8.797775
H       8.802314    7.939833    7.764887
H       8.672702   10.778462   10.993725
C       5.509737    8.828601    9.721622
H       4.849064    9.326370   10.444367
H       4.886528    8.133370    9.142525
C       7.044670    9.194006    7.767806
H       6.461955    8.504125    7.142330
H       7.516773    9.905776    7.079192
C       6.112059    9.917842    8.776115
C       6.967410   10.863092    9.666351
H       6.326863   11.371124   10.400030
H       7.435911   11.656140    9.070654
C       6.045474    6.948914   11.447110
C       5.088106    4.977300   13.253783
C       6.898625    5.973043   12.001471
C       4.699076    6.913602   11.842169
C       4.230196    5.947608   12.743892
C       6.426343    4.992162   12.880103
H       7.955136    5.944142   11.748818
H       3.976402    7.627974   11.461137
H       3.182669    5.951434   13.029897
H       7.111964    4.235426   13.252494
C       5.068582   10.737303    7.997916
C       3.206167   12.224478    6.462314
C       3.688856   10.498285    8.091632
C       5.484691   11.759776    7.120805
C       4.567712   12.494453    6.362798
C       2.766971   11.229764    7.330426
H       3.285699    9.723044    8.736080
H       6.540045   11.991438    7.002084
H       4.925244   13.267753    5.688840
H       1.705825   10.997638    7.410919
C       4.606692    3.972939   14.152279
C       4.239341    3.111331   14.905308
C       2.271776   12.961389    5.671251
C       1.495054   13.589317    5.003986
C       3.851951    2.072626   15.808149
C       2.993683    0.156135   17.481199
C       4.807971    1.376912   16.523622
C       2.508895    1.744712   15.994423
N       2.148555    0.833660   16.812489
C       4.362151    0.390609   17.381313
H       5.864753    1.591780   16.414844
H       1.734975    2.274394   15.446070
H       5.062403   -0.191759   17.968921
H       2.620915   -0.611873   18.152470
C       0.580924   14.352116    4.214610
C      -1.243750   15.736887    2.817975
C      -0.796772   14.167498    4.337931
C       1.048182   15.297274    3.319482
C       0.105206   16.002794    2.597995
N      -1.623740   14.861590    3.658805
H      -1.197937   13.428011    5.028653
H       2.107898   15.477467    3.186640
H       0.403570   16.753630    1.876300
H      -2.007390   16.279143    2.269878
H     -13.194653    6.923779   11.990115
C     -12.402121    6.301930   12.424468
C     -10.632341    4.593006   11.944758
C     -10.287708    6.307758   13.769002
C      -9.570490    5.448199   12.688386
C     -11.374199    7.188527   13.141841
C     -11.715061    5.482614   11.322394
H     -11.116560    3.881017   12.625069
H     -10.758908    5.679228   14.534455
H     -12.885175    5.630284   13.144843
H     -10.151303    3.989496   11.163260
H      -9.557095    6.935111   14.297386
H     -11.874206    7.766356   13.927691
H     -12.457366    4.853849   10.817395
C      -8.957396    6.442374   11.644523
H      -8.442347    5.874291   10.857288
H      -8.197669    7.061835   12.141391
C     -10.732781    8.147775   12.133684
H     -10.007779    8.795268   12.645462
H     -11.514093    8.812941   11.745538
C     -10.033181    7.367359   10.985721
C     -11.074013    6.433704   10.303839
H     -10.592718    5.854238    9.504375
H     -11.874294    7.009154    9.823089
C      -8.551063    4.514631   13.367581
C      -6.725480    2.801726   14.703181
C      -8.975076    3.618386   14.371661
C      -7.186664    4.506063   13.037765
C      -6.283920    3.658930   13.697451
C      -8.076495    2.775515   15.033750
H     -10.021777    3.568275   14.662711
H      -6.783922    5.159467   12.267781
H      -5.231881    3.686226   13.421365
H      -8.440510    2.110168   15.812208
C      -9.486138    8.373925    9.957093
C      -8.570560   10.291932    8.067970
C      -8.120729    8.505461    9.654677
C     -10.376545    9.234050    9.279889
C      -9.928042   10.177148    8.349748
C      -7.668304    9.454291    8.720724
H      -7.366097    7.886347   10.131942
H     -11.445312    9.189178    9.471641
H     -10.643789   10.823944    7.850349
H      -6.601539    9.538234    8.506944
C      -5.799005    1.974231   15.412529
C      -5.022519    1.304452   16.038990
C      -8.127137   11.266834    7.117086
C      -7.788117   12.091867    6.310599
C      -4.095341    0.533122   16.806564
C      -2.234840   -0.819956   18.190474
C      -4.540027   -0.405433   17.718348
C      -2.720861    0.725914   16.660476
N      -1.874961    0.062615   17.346970
C      -3.578537   -1.101446   18.425552
H      -5.595798   -0.591582   17.875827
H      -2.341191    1.459624   15.954021
H      -3.859361   -1.852626   19.155167
H      -1.461132   -1.350170   18.737987
C      -7.407519   13.070731    5.337568
C      -6.555139   14.866144    3.528649
C      -6.066455   13.380797    5.114247
C      -8.367353   13.723117    4.586237
C      -7.924864   14.650123    3.661525
N      -5.708045   14.229763    4.231773
H      -5.289542   12.887373    5.685769
H      -9.421973   13.514852    4.715114
H      -8.626198   15.193279    3.040152
H      -6.176854   15.576091    2.800986
C       3.488577    5.613035    7.479576
C       2.487217    5.920540    8.404672
C       4.061932    3.652564    8.778674
C       2.254987    5.113669    9.522836
C       4.273966    4.490928    7.670128
C       3.028701    3.929127    9.725971
C       1.264922    5.484598   10.444144
H       3.202964    2.214937   11.073699
C       0.978870    4.684791   11.557131
H       0.211980    4.977301   12.270917
C       1.679351    3.508531   11.753750
H       1.469871    2.872777   12.609094
C       2.684917    3.143968   10.856382
C       1.654030    7.113068    8.146887
C       0.476665    6.731352   10.261323
N       0.594547    7.375135    9.025313
O       1.978502    7.826583    7.197873
O      -0.236079    7.078432   11.202488
C      -0.359979    8.390167    8.641242
C      -2.311500   10.230852    7.813527
C      -0.981263    9.245450    9.567401
C      -0.737298    8.498308    7.286245
C      -1.700568    9.413310    6.870343
C      -1.953575   10.164659    9.157845
H      -0.716706    9.238875   10.620378
H      -0.315271    7.844626    6.527019
H      -1.995177    9.482717    5.826699
S      -3.597675   11.351193    7.251602
O      -4.675084   10.423961    6.926283
O      -3.834216   12.212186    8.404886
O      -2.975771   12.011909    6.105062
H      -2.441177   10.813415    9.879973
S       5.241796    2.251487    8.835539
O       4.960307    1.580133    7.568053
O       4.913146    1.473443   10.021104
H       5.063474    4.251223    6.958946
O       6.525713    2.947895    8.896290
H       3.663502    6.242642    6.609531

312
C_PSO3_nap_end
H      -1.944175    0.323515    1.288213
C      -1.758796    0.176661    2.359436
C      -0.239314    0.716621    4.278754
C      -2.718065    0.402858    4.663187
C      -1.451166    1.166039    5.142384
C      -2.975514    0.644592    3.170803
C      -0.507082    0.957021    2.787162
H      -0.020353   -0.348665    4.421586
H      -2.617093   -0.677434    4.826062
H      -1.599631   -0.898336    2.509234
H       0.665066    1.258364    4.586980
H      -3.592759    0.719215    5.247541
H      -3.862825    0.082296    2.857904
H       0.354568    0.615508    2.202113
C      -1.686756    2.680506    4.848124
H      -0.807724    3.253192    5.176063
H      -2.541577    3.033778    5.441872
C      -3.207479    2.140951    2.927587
H      -4.087458    2.477988    3.492064
H      -3.451499    2.285225    1.867715
C      -1.959464    2.971765    3.337446
C      -0.729904    2.454582    2.540913
H       0.169102    3.017102    2.826746
H      -0.858694    2.612268    1.462868
C      -1.190179    0.840250    6.623403
C      -0.749470    0.142827    9.337017
C      -0.945116   -0.492334    7.012354
C      -1.198150    1.813037    7.639032
C      -0.981083    1.468705    8.982520
C      -0.727244   -0.837331    8.348750
H      -0.928006   -1.292081    6.276439
H      -1.378926    2.862638    7.424848
H      -1.000584    2.241078    9.753157
H      -0.547333   -1.875587    8.614023
C      -2.201761    4.456416    3.013066
C      -2.681412    7.168727    2.345770
C      -2.188913    5.461084    3.994195
C      -2.458373    4.856016    1.685181
C      -2.695488    6.193699    1.353813
C      -2.426214    6.802038    3.664947
H      -1.999825    5.233995    5.040222
H      -2.482577    4.123583    0.881649
H      -2.894388    6.463149    0.319961
H      -2.413959    7.552865    4.452202
C      -0.547682   -0.229311   10.702071
C      -0.387029   -0.600189   11.833347
C      -2.935165    8.535206    2.012995
C      -3.158009    9.684865    1.745755
C      -0.199731   -1.115062   13.152847
C       0.156155   -1.981186   15.665739
C      -0.048915   -2.477434   13.343233
C      -0.162097   -0.273132   14.265515
N       0.011474   -0.737298   15.442014
C       0.136917   -2.918345   14.637595
H      -0.069654   -3.170106   12.510886
H      -0.280110    0.802743   14.151199
H       0.268130   -3.971460   14.854531
H       0.296983   -2.301040   16.693282
C      -3.436191   11.055855    1.457318
C      -3.959637   13.662987    1.089641
C      -3.431546   12.003864    2.480401
C      -3.729493   11.467864    0.171698
C      -3.997340   12.811194   -0.012477
N      -3.689395   13.232099    2.256115
H      -3.211401   11.705899    3.502659
H      -3.750713   10.771810   -0.658368
H      -4.234566   13.201361   -0.995867
H      -4.169679   14.722015    0.973186
Pd      0.065791    0.551297   17.070401
Pd     -3.655356   14.519125    3.874749
H      -1.168820   16.043630   18.273329
C      -1.108615   14.961924   18.447393
C      -2.339119   12.780321   18.304009
C       0.160437   12.862832   17.938079
C      -1.150066   12.135803   17.532615
C       0.064076   14.367266   17.653500
C      -2.424348   14.287826   18.029190
H      -2.239689   12.646943   19.387103
H       0.373872   12.715082   19.005062
H      -0.941695   14.823331   19.522831
H      -3.281491   12.292193   18.020810
H       1.015032   12.437704   17.393706
H       0.997601   14.856232   17.956031
H      -3.254374   14.717517   18.602391
C      -1.393821   12.414066   16.016201
H      -2.309342   11.894152   15.702687
H      -0.568066   11.994082   15.425644
C      -0.167812   14.592617   16.151640
H       0.675324   14.181725   15.579380
H      -0.167971   15.673081   15.961062
C      -1.500677   13.936027   15.687178
C      -2.662614   14.521353   16.534520
H      -3.613535   14.065862   16.236372
H      -2.776225   15.599767   16.366431
C      -1.000055   10.642556   17.878881
C      -0.611765    7.927797   18.588406
C      -1.019991   10.220111   19.223975
C      -0.772149    9.658499   16.901434
C      -0.572873    8.317780   17.252746
C      -0.839091    8.879350   19.575791
H      -1.160299   10.934585   20.030511
H      -0.722107    9.903315   15.844314
H      -0.377177    7.581301   16.475065
H      -0.864869    8.589977   20.622777
C      -1.746333   14.239567   14.199797
C      -2.298604   14.887801   11.495502
C      -1.922384   13.237881   13.229351
C      -1.848166   15.577012   13.769112
C      -2.120780   15.897977   12.437224
C      -2.195754   13.557112   11.891058
H      -1.887526   12.181872   13.483672
H      -1.755248   16.397779   14.476481
H      -2.230081   16.941459   12.153485
H      -2.357214   12.751401   11.178568
C      -0.404699    6.560813   18.943157
C      -0.230339    5.404908   19.216656
C      -2.609060   15.238807   10.144283
C      -2.891457   15.619211    9.040144
C      -0.031813    4.021200   19.502408
C       0.303593    1.386877   19.874186
C       0.160316    3.583928   20.799419
C      -0.035665    3.083628   18.470396
N       0.120181    1.840343   18.699922
C       0.333697    2.226048   20.985670
H       0.171162    4.272751   21.635159
H      -0.170032    3.398365   17.438397
H       0.486873    1.815448   21.976680
H       0.435750    0.316012   19.989164
C      -3.245330   16.153261    7.762944
C      -3.892322   17.032388    5.309856
C      -3.323146   15.334774    6.637368
C      -3.517203   17.500641    7.621666
C      -3.852478   17.947697    6.358727
N      -3.621410   15.801294    5.486989
H      -3.120420   14.270671    6.724005
H      -3.481761   18.177190    8.468440
H      -4.089348   18.991229    6.186626
H      -4.155754   17.361163    4.309085
H       9.437695   10.168112    8.674279
C       8.957968    9.429102    9.327844
C       7.412664    9.096845   11.272865
C       7.499196    7.392854    9.408090
C       6.577453    8.066047   10.463937
C       8.137864    8.439765    8.487201
C       8.050219   10.138071   10.343569
H       8.211220    8.602948   11.840547
H       8.303262    6.820310    9.886455
H       9.763006    8.898587    9.851157
H       6.776932    9.599630   12.014159
H       6.924665    6.671961    8.810812
H       8.794640    7.939450    7.766314
H       8.644972   10.841532   10.937516
C       5.490332    8.866224    9.680330
H       4.819807    9.361176   10.397001
H       4.877524    8.164924    9.096565
C       7.037493    9.197437    7.734809
H       6.458329    8.497177    7.117756
H       7.514786    9.896327    7.036716
C       6.097257    9.941213    8.723854
C       6.949226   10.903357    9.597437
H       6.307007   11.428263   10.317454
H       7.422422   11.682032    8.986411
C       6.012905    6.998062   11.416312
C       5.054480    5.001120   13.185454
C       6.894064    6.183818   12.156819
C       4.635360    6.782320   11.597131
C       4.160369    5.794502   12.472386
C       6.423202    5.197739   13.028030
H       7.970477    6.304084   12.065900
H       3.888830    7.368423   11.068648
H       3.086163    5.645419   12.594196
H       7.129952    4.584269   13.579883
C       5.051500   10.744755    7.930834
C       3.185784   12.240526    6.408649
C       3.669095   10.528333    8.054862
C       5.468160   11.743760    7.027504
C       4.549570   12.482034    6.275414
C       2.745948   11.267608    7.302556
H       3.268155    9.781551    8.735483
H       6.524812   11.961985    6.891972
H       4.908721   13.241890    5.586469
H       1.682613   11.072353    7.424449
C       4.580725    3.986095   14.072204
C       4.207492    3.122800   14.819230
C       2.250302   12.984671    5.624712
C       1.478360   13.614663    4.953642
C       3.801352    2.084637   15.711911
C       2.923865    0.161028   17.361236
C       4.753121    1.320657   16.363223
C       2.450989    1.819578   15.945943
N       2.086229    0.893460   16.744726
C       4.296756    0.331006   17.210099
H       5.812541    1.489424   16.214905
H       1.677673    2.403651   15.450229
H       4.989281   -0.303349   17.749759
H       2.538168   -0.609483   18.021222
C       0.566919   14.369116    4.152969
C      -1.266596   15.721784    2.733360
C      -0.809250   14.183399    4.280158
C       1.029300   15.300013    3.242466
C       0.081762   15.993156    2.514027
N      -1.641693   14.854984    3.586024
H      -1.201780   13.461281    4.991678
H       2.088002   15.485609    3.105851
H       0.376885   16.739470    1.785345
H      -2.030662   16.257473    2.177680
H     -13.313306    6.732181   11.678618
C     -12.513393    6.151496   12.155120
C     -10.637029    4.531735   11.773573
C     -10.475365    6.262666   13.611271
C      -9.660158    5.440757   12.572710
C     -11.568477    7.089865   12.921961
C     -11.730281    5.365329   11.092169
H     -11.121970    3.795577   12.426846
H     -10.953278    5.608265   14.351034
H     -12.999441    5.457281   12.852148
H     -10.084618    3.953590   11.019860
H      -9.806532    6.925854   14.177190
H     -12.136972    7.645346   13.677410
H     -12.413491    4.699666   10.551130
C      -9.043776    6.457845   11.561752
H      -8.457525    5.909879   10.809904
H      -8.346169    7.119470   12.095284
C     -10.920455    8.077063   11.941965
H     -10.256654    8.762049   12.487454
H     -11.711525    8.700541   11.506825
C     -10.122804    7.324529   10.839347
C     -11.083253    6.345460   10.105019
H     -10.536550    5.788529    9.331474
H     -11.882616    6.886775    9.583487
C      -8.621489    4.571077   13.302489
C      -6.773741    2.953692   14.711599
C      -9.049809    3.612945   14.243769
C      -7.236837    4.686880   13.085632
C      -6.321201    3.886764   13.782469
C      -8.139521    2.814354   14.940069
H     -10.107657    3.478725   14.456851
H      -6.827348    5.401502   12.376999
H      -5.253867    4.001566   13.596325
H      -8.504085    2.091088   15.664491
C      -9.546824    8.335505    9.831882
C      -8.566138   10.236201    7.971738
C      -8.168514    8.480192    9.593697
C     -10.417576    9.176722    9.109968
C      -9.935575   10.114357    8.192582
C      -7.682235    9.420511    8.673847
H      -7.433003    7.878664   10.121405
H     -11.493487    9.123399    9.261262
H     -10.637604   10.754432    7.664231
H      -6.608692    9.514417    8.523929
C      -5.847799    2.148795   15.441755
C      -5.079815    1.481304   16.079085
C      -8.085659   11.199406    7.030541
C      -7.732944   12.023435    6.230595
C      -4.166023    0.710093   16.857935
C      -2.328140   -0.631435   18.277091
C      -4.625566   -0.189735   17.801655
C      -2.790982    0.864213   16.691002
N      -1.957136    0.208424   17.396712
C      -3.675151   -0.879985   18.528585
H      -5.684230   -0.345673   17.968851
H      -2.399554    1.554262   15.947690
H      -3.966487   -1.598387   19.285604
H      -1.558707   -1.153133   18.836871
C      -7.362779   13.014922    5.270674
C      -6.529160   14.846161    3.494792
C      -6.021351   13.305058    5.022441
C      -8.332068   13.705954    4.568556
C      -7.898295   14.646856    3.655387
N      -5.673397   14.182570    4.164133
H      -5.238599   12.785034    5.568417
H      -9.388367   13.524665    4.730075
H      -8.608463   15.228052    3.078207
H      -6.164141   15.584336    2.787322
C      -2.065873    7.426286   12.594930
C      -2.922524    7.875158   13.606672
C      -1.589522    5.426522   13.887167
C      -3.149076    7.098085   14.749550
C      -1.413373    6.210775   12.731851
C      -2.479104    5.839659   14.920485
C      -4.035053    7.564301   15.727807
H      -2.316504    4.156511   16.312269
C      -4.276202    6.821154   16.891785
H      -4.964628    7.186110   17.652043
C      -3.645070    5.603362   17.079977
H      -3.830251    5.018064   17.977558
C      -2.768095    5.121912   16.108076
C      -3.546823    9.216102   13.449076
C      -4.777873    8.838281   15.545956
N      -4.464932    9.631657   14.427059
O      -3.160947    9.887125   12.490467
O      -5.663685    9.073750   16.369320
C      -5.120330   10.926586   14.278860
C      -6.368915   13.455144   14.011993
C      -5.483616   11.688823   15.408578
C      -5.407962   11.475630   13.009626
C      -6.022488   12.731702   12.871398
C      -6.103574   12.939463   15.280949
H      -5.261042   11.350380   16.418084
H      -5.186039   10.934498   12.092749
H      -6.228943   13.139556   11.883375
S      -7.127719   15.099094   13.878172
O      -8.522251   14.820770   14.211984
O      -6.391726   15.878035   14.872708
O      -6.886265   15.483962   12.490204
H      -6.365370   13.520950   16.162612
S      -0.573306    3.899935   13.861751
O      -1.074524    3.239740   12.659403
O      -0.830719    3.172498   15.099235
H      -0.736342    5.865775   11.950178
O       0.773142    4.454301   13.756583
H      -1.887955    8.022392   11.701495
