67
Al_DMA
Al        -0.94977       -0.00009        0.00001
C         -1.83945       -1.69975       -0.56903
H         -2.44490       -2.01939        0.30673
H         -1.07235       -2.48993       -0.67754
C         -1.83948        1.69952        0.56912
H         -1.07241        2.48975        0.67749
H         -2.44506        2.01909       -0.30657
C         -2.76675        1.77878        1.81200
H         -2.16904        1.53227        2.71322
C         -3.93842        0.79149        1.74385
H         -3.59792       -0.25437        1.65277
H         -4.56715        0.86139        2.64569
H         -4.57916        1.00742        0.87270
C         -3.28688        3.21186        2.00702
H         -2.45693        3.93068        2.10406
H         -3.90199        3.52108        1.14443
H         -3.91183        3.29044        2.91139
C         -2.76686       -1.77901       -1.81181
H         -2.16926       -1.53243       -2.71309
C         -3.93857       -0.79177       -1.74349
H         -4.56740       -0.86167       -2.64526
H         -4.57920       -1.00776       -0.87227
H         -3.59810        0.25410       -1.65241
C         -3.28694       -3.21210       -2.00682
H         -3.91198       -3.29067       -2.91114
H         -2.45698       -3.93088       -2.10397
H         -3.90196       -3.52137       -1.14418
N          0.34353        0.53804       -1.60951
N          0.34376       -0.53812        1.60943
C          1.41468        1.50675       -1.27253
C          1.07814        2.83743       -0.97176
C          2.76365        1.12461       -1.25938
C          2.07472        3.76041       -0.64533
H          0.04232        3.17237       -0.99273
C          3.75499        2.05847       -0.93113
H          3.06784        0.10908       -1.50289
C          3.41907        3.37655       -0.61940
H          1.79112        4.78977       -0.41923
H          4.80007        1.74303       -0.93390
H          4.19590        4.10156       -0.37169
C         -0.57654        1.13258       -2.64535
H         -1.35248        0.39278       -2.88165
H         -1.05127        2.03979       -2.25927
H          0.00083        1.37225       -3.55123
C          0.89081       -0.72590       -2.20079
H          1.48061       -1.27221       -1.45540
H          0.04193       -1.34664       -2.50871
H          1.51236       -0.49109       -3.07867
C         -0.57614       -1.13286        2.64530
H         -1.05064       -2.04021        2.25925
H          0.00131       -1.37236        3.55118
H         -1.35226       -0.39325        2.88160
C          0.89084        0.72590        2.20071
H          1.48056        1.27231        1.45533
H          0.04186        1.34651        2.50865
H          1.51243        0.49119        3.07859
C          1.41508       -1.50663        1.27239
C          2.76398       -1.12426        1.25928
C          1.07876       -2.83736        0.97160
C          3.75548       -2.05795        0.93102
H          3.06800       -0.10869        1.50281
C          2.07550       -3.76016        0.64517
H          0.04300       -3.17247        0.99258
C          3.41978       -3.37608        0.61926
H          4.80051       -1.74234        0.93381
H          1.79208       -4.78958        0.41906
H          4.19673       -4.10096        0.37155
85
Al_DMA-C3
Al         1.92804        0.12602       -0.00017
C          2.71961        1.76995       -0.82326
H          3.29799        2.25617       -0.00799
H          1.90666        2.48581       -1.04985
C          2.92524       -1.40260        0.82285
H          2.21119       -2.21684        1.04993
H          3.56020       -1.81099        0.00696
C          3.84156       -1.22957        2.06413
H          3.21920       -0.88736        2.91588
C          4.94810       -0.19006        1.84739
H          4.54184        0.80475        1.59633
H          5.56972       -0.07984        2.75026
H          5.61131       -0.49446        1.02059
C          4.45085       -2.57851        2.47836
H          3.66778       -3.32667        2.68344
H          5.09441       -2.97564        1.67447
H          5.06919       -2.47655        3.38505
C          3.64880        1.71577       -2.06574
H          3.07446        1.29626       -2.91679
C          4.88037        0.82781       -1.84964
H          5.50983        0.79802       -2.75329
H          5.49973        1.21613       -1.02395
H          4.60635       -0.21093       -1.59726
C          4.07881        3.13175       -2.48112
H          4.70411        3.10976       -3.38851
H          3.20572        3.77280       -2.68552
H          4.66683        3.60880       -1.67815
N          0.68721       -0.73291       -1.50312
N          0.59038        0.82026        1.50379
C         -0.31962       -1.70847       -1.01799
C          0.09759       -2.95278       -0.51788
C         -1.69149       -1.42524       -1.05313
C         -0.83805       -3.87682       -0.05034
H          1.15264       -3.22077       -0.48704
C         -2.61647       -2.36337       -0.57965
H         -2.06639       -0.48065       -1.44151
C         -2.21630       -3.60541       -0.06738
H         -0.48094       -4.83570        0.33294
H         -3.67990       -2.11475       -0.62167
C          1.64676       -1.41705       -2.44217
H          2.37492       -0.67410       -2.79314
H          2.17641       -2.22384       -1.92604
H          1.08888       -1.82770       -3.29750
C          0.05909        0.38659       -2.27601
H         -0.57065        0.99780       -1.61890
H          0.86594        1.00958       -2.67857
H         -0.54050       -0.02066       -3.10484
C          1.45616        1.62317        2.43974
H          1.87853        2.48877        1.92010
H          0.85162        1.96226        3.29474
H          2.27328        0.97989        2.79144
C          0.11262       -0.37012        2.27864
H         -0.43439       -1.05793        1.62304
H          0.99302       -0.88430        2.68048
H         -0.53327       -0.04254        3.10800
C         -0.53551        1.65624        1.01992
C         -1.85828        1.19552        1.05837
C         -0.28585        2.94350        0.51668
C         -2.89923        2.00297        0.58511
H         -2.10525        0.21053        1.44886
C         -1.33573        3.73562        0.04919
H          0.72519        3.34709        0.48322
C         -2.66651        3.28554        0.06956
H         -3.92069        1.61684        0.62948
H         -1.10834        4.73224       -0.33675
C         -3.22478       -4.63271        0.39085
H         -4.11570       -4.12082        0.79192
H         -2.79714       -5.22458        1.21766
C         -3.80236        4.16961       -0.38946
H         -4.61952        3.54337       -0.78541
H         -3.45843        4.80858       -1.22025
C         -4.35312        5.06422        0.74096
H         -3.53099        5.68377        1.14087
H         -4.68991        4.42240        1.57421
C         -3.65714       -5.58694       -0.74230
H         -2.76217       -6.09165       -1.14722
H         -4.07776       -4.99120       -1.57166
C         -4.67735       -6.62672       -0.27409
H         -5.59241       -6.14415        0.10753
H         -4.96769       -7.29258       -1.10122
H         -4.26606       -7.25310        0.53478
C         -5.50207        5.95900        0.27147
H         -5.87498        6.58511        1.09654
H         -5.17870        6.62992       -0.54158
H         -6.34694        5.35869       -0.10493
87
Al_DMA-Ph
Al         0.00052        2.48307        0.00001
C         -1.71722        3.37905       -0.50219
H         -2.00056        3.98727        0.38406
H         -2.51313        2.61392       -0.57747
C          1.71867        3.37826        0.50222
H          2.51423        2.61277        0.57748
H          2.00228        3.98638       -0.38402
C          1.84443        4.30277        1.74316
H          1.63224        3.70322        2.65182
C          0.85485        5.47422        1.71520
H         -0.19360        5.13343        1.66548
H          0.96028        6.10236        2.61409
H          1.03593        6.11559        0.83657
C          3.28340        4.82382        1.88559
H          4.00593        3.99416        1.95337
H          3.55963        5.44113        1.01339
H          3.39563        5.44678        2.78790
C         -1.84256        4.30365       -1.74310
H         -1.63061        3.70403       -2.65179
C         -0.85247        5.47467       -1.71509
H         -0.95761        6.10288       -2.61397
H         -1.03329        6.11610       -0.83645
H          0.19583        5.13342       -1.66536
C         -3.28130        4.82532       -1.88556
H         -3.39325        5.44835       -2.78785
H         -4.00419        3.99597       -1.95338
H         -3.55728        5.44272       -1.01334
N          0.47711        1.19318       -1.62599
N         -0.47666        1.19337        1.62598
C          1.45509        0.12173       -1.31928
C          2.79722        0.44907       -1.06393
C          1.07847       -1.22795       -1.28686
C          3.72630       -0.54662       -0.76465
H          3.14245        1.48086       -1.11008
C          2.01864       -2.21716       -0.98277
H          0.05421       -1.53679       -1.48440
C          3.36246       -1.90647       -0.71140
H          4.76615       -0.25866       -0.60070
H          1.68680       -3.25646       -0.94607
C          1.03730        2.10886       -2.68370
H          0.29185        2.88600       -2.89760
H          1.95787        2.58255       -2.32902
H          1.24605        1.52820       -3.59516
C         -0.80600        0.64357       -2.17129
H         -1.32536        0.05604       -1.40508
H         -1.43808        1.49063       -2.46095
H         -0.60045        0.01839       -3.05395
C         -1.03650        2.10928        2.68368
H         -1.95691        2.58329        2.32900
H         -1.24543        1.52873        3.59516
H         -0.29077        2.88617        2.89753
C          0.80622        0.64324        2.17131
H          1.32536        0.05550        1.40511
H          1.43863        1.49004        2.46099
H          0.60039        0.01815        3.05396
C         -1.45507        0.12232        1.31927
C         -1.07903       -1.22752        1.28693
C         -2.79705        0.45022        1.06382
C         -2.01960       -2.21634        0.98284
H         -0.05492       -1.53679        1.48456
C         -3.72654       -0.54509        0.76453
H         -3.14184        1.48216        1.10988
C         -3.36328       -1.90510        0.71139
H         -1.68820       -3.25578        0.94621
H         -4.76625       -0.25670        0.60051
C          4.35549       -2.96214       -0.39661
C          5.38720       -2.72634        0.53245
C          4.28933       -4.22245       -1.02148
C          6.32082       -3.72115        0.83009
H          5.44482       -1.76457        1.04767
C          5.22635       -5.21474       -0.72632
H          3.51754       -4.41784       -1.76948
C          6.24423       -4.96847        0.20130
H          7.10795       -3.52332        1.56037
H          5.16693       -6.18139       -1.23033
H          6.97614       -5.74492        0.43181
C         -4.35674       -2.96037        0.39659
C         -4.29136       -4.22056        1.02180
C         -5.38807       -2.72431       -0.53281
C         -5.22878       -5.21247        0.72663
H         -3.51987       -4.41613        1.77006
C         -6.32210       -3.71875       -0.83046
H         -5.44509       -1.76265       -1.04831
C         -6.24628       -4.96594       -0.20133
H         -5.16996       -6.17902        1.23090
H         -7.10893       -3.52072       -1.56101
H         -6.97850       -5.74210       -0.43185
67
Al_DMA-Cl
Al        -1.57969       -0.00003       -0.00000
C         -2.46490       -1.68621       -0.61236
H         -3.06993       -2.03069        0.25404
H         -1.69744       -2.47267       -0.74416
C         -2.46494        1.68612        0.61238
H         -1.69750        2.47260        0.74415
H         -3.07001        2.03058       -0.25401
C         -3.39269        1.73054        1.85709
H         -2.79644        1.45379        2.75052
C         -4.56761        0.74982        1.75749
H         -4.23079       -0.29381        1.63261
H         -5.19553        0.79278        2.66147
H         -5.20812        0.99586        0.89423
C         -3.90750        3.15888        2.09554
H         -3.07512        3.87129        2.21606
H         -4.52039        3.49685        1.24228
H         -4.53324        3.21155        3.00113
C         -3.39266       -1.73066       -1.85706
H         -2.79643       -1.45392       -2.75049
C         -4.56759       -0.74995       -1.75745
H         -5.19553       -0.79294       -2.66142
H         -5.20809       -0.99599       -0.89419
H         -4.23080        0.29368       -1.63259
C         -3.90746       -3.15901       -2.09548
H         -4.53321       -3.21170       -3.00106
H         -3.07507       -3.87141       -2.21600
H         -4.52034       -3.49698       -1.24220
N         -0.28442        0.57704       -1.59908
N         -0.28437       -0.57705        1.59905
C          0.79591        1.52340       -1.23779
C          0.47597        2.84552       -0.88526
C          2.14334        1.13599       -1.25179
C          1.47483        3.75351       -0.53325
H         -0.55590        3.19306       -0.88299
C          3.14903        2.04268       -0.90008
H          2.44394        0.13024       -1.53697
C          2.81398        3.34822       -0.53604
H          1.21373        4.77734       -0.26553
H          4.19400        1.73281       -0.92210
C         -1.20261        1.21125       -2.61376
H         -1.99117        0.48906       -2.86267
H         -1.66104        2.11562       -2.20193
H         -0.62765        1.46435       -3.51749
C          0.25024       -0.67263       -2.23090
H          0.83960       -1.24493       -1.50490
H         -0.60456       -1.27776       -2.55273
H          0.86901       -0.41677       -3.10484
C         -1.20252       -1.21129        2.61375
H         -1.66092       -2.11567        2.20192
H         -0.62754       -1.46437        3.51747
H         -1.99111       -0.48912        2.86267
C          0.25025        0.67265        2.23086
H          0.83960        1.24496        1.50486
H         -0.60457        1.27776        2.55268
H          0.86902        0.41683        3.10482
C          0.79600       -1.52336        1.23777
C          2.14342       -1.13592        1.25178
C          0.47610       -2.84550        0.88523
C          3.14913       -2.04258        0.90008
H          2.44399       -0.13017        1.53696
C          1.47499       -3.75346        0.53323
H         -0.55576       -3.19306        0.88295
C          2.81413       -3.34813        0.53603
H          4.19410       -1.73268        0.92210
H          1.21392       -4.77729        0.26550
Cl         4.06196        4.47629       -0.10019
Cl         4.06214       -4.47616        0.10019
79
Al_DEA
Al        -1.00020       -0.00005        0.00002
C         -1.93918       -1.10317       -1.39145
H         -2.59099       -1.79492       -0.81559
H         -1.20766       -1.76599       -1.89054
C         -1.93917        1.10301        1.39152
H         -1.20767        1.76591        1.89055
H         -2.59108        1.79470        0.81570
C         -2.83162        0.48039        2.49911
H         -2.20406       -0.18090        3.13000
C         -3.98193       -0.36095        1.93240
H         -3.62108       -1.19280        1.30437
H         -4.59197       -0.79283        2.74174
H         -4.64659        0.26019        1.30880
C         -3.38188        1.57785        3.42445
H         -2.56747        2.16524        3.87906
H         -4.02577        2.27423        2.86009
H         -3.98588        1.14693        4.23953
C         -2.83177       -0.48059       -2.49894
H         -2.20433        0.18078       -3.12986
C         -3.98211        0.36062       -1.93212
H         -4.59226        0.79247       -2.74139
H         -4.64667       -0.26060       -1.30849
H         -3.62129        1.19248       -1.30408
C         -3.38200       -1.57807       -3.42428
H         -3.98610       -1.14718       -4.23930
H         -2.56757       -2.16538       -3.87897
H         -4.02578       -2.27453       -2.85990
N          0.28501        1.36587       -1.09226
N          0.28519       -1.36587        1.09222
C          1.30279        1.99160       -0.22704
C          0.90324        2.94269        0.72846
C          2.66011        1.64592       -0.30747
C          1.83654        3.51369        1.59681
H         -0.13860        3.25189        0.80091
C          3.58953        2.22511        0.56643
H          3.01732        0.92889       -1.04331
C          3.18638        3.15574        1.52535
H          1.50006        4.25096        2.32803
H          4.64156        1.94617        0.47965
H          3.91562        3.60855        2.19890
C         -0.73131        2.38145       -1.61704
H         -1.29744        1.84098       -2.38836
H         -1.43024        2.58546       -0.79317
C          0.85719        0.53649       -2.22551
H          1.50869       -0.21438       -1.75807
H         -0.00046       -0.00871       -2.64048
C         -0.73102       -2.38148        1.61716
H         -1.43002       -2.58560        0.79337
H         -1.29712       -1.84101        2.38850
C          0.85743       -0.53639        2.22536
H          1.50879        0.21453        1.75778
H         -0.00021        0.00876        2.64043
C          1.30295       -1.99155        0.22696
C          2.66026       -1.64583        0.30740
C          0.90342       -2.94261       -0.72859
C          3.58968       -2.22494       -0.56655
H          3.01745       -0.92885        1.04328
C          1.83673       -3.51352       -1.59699
H         -0.13841       -3.25187       -0.80102
C          3.18656       -3.15552       -1.52553
H          4.64170       -1.94597       -0.47977
H          1.50027       -4.25077       -2.32824
H          3.91580       -3.60828       -2.19910
C         -0.20210        3.70750       -2.16349
H         -1.07461        4.31162       -2.45835
H          0.35782        4.27510       -1.40788
H          0.43504        3.58489       -3.04696
C         -0.20170       -3.70747        2.16369
H         -1.07415       -4.31161        2.45867
H          0.35819       -4.27511        1.40809
H          0.43551       -3.58474        3.04709
C          1.59167       -1.26045        3.35507
H          2.10039       -0.49769        3.96538
H          0.89966       -1.79858        4.01755
H          2.35283       -1.96584        2.99282
C          1.59114        1.26069       -3.35531
H          2.09989        0.49802       -3.96572
H          0.89895        1.79872       -4.01768
H          2.35224        1.96620       -2.99317
79
Al_DMCA
Al         1.07885        0.00021        0.00024
C          2.08848        1.31023       -1.14306
H          2.76569        1.81450       -0.42024
H          1.42239        2.12380       -1.48828
C          2.08821       -1.31032        1.14318
H          1.42171       -2.12333        1.48889
H          2.76473       -1.81517        0.42013
C          2.96915       -0.88724        2.35164
H          2.33674       -0.34989        3.08762
C          4.11754        0.04880        1.95250
H          3.75887        0.97571        1.47418
H          4.71443        0.33651        2.83258
H          4.79395       -0.44979        1.23836
C          3.52656       -2.12664        3.07045
H          2.71611       -2.78933        3.41553
H          4.17272       -2.70983        2.39202
H          4.12953       -1.84208        3.94814
C          2.96856        0.88690       -2.35207
H          2.33549        0.35010       -3.08790
C          4.11674       -0.04973       -1.95371
H          4.71292       -0.33771       -2.83418
H          4.79385        0.44855       -1.24001
H          3.75799       -0.97647       -1.47512
C          3.52625        2.12618       -3.07088
H          4.12868        1.84151       -3.94890
H          2.71598        2.78935       -3.41546
H          4.17302        2.70891       -2.39262
N         -0.19936       -1.13210       -1.29013
N         -0.19853        1.13341        1.29075
C          0.76040       -2.13177       -1.86324
H          1.62420       -1.58955       -2.27314
H          1.10461       -2.81547       -1.07925
H          0.28531       -2.70185       -2.67598
C         -0.60080       -0.21224       -2.40290
H         -1.42927        0.42614       -2.06816
H          0.25749        0.41228       -2.67776
H         -0.91992       -0.78487       -3.28560
C          0.76087        2.13402        1.86271
H          1.10512        2.81680        1.07795
H          0.28549        2.70507        2.67461
H          1.62474        1.59253        2.27344
C         -0.59906        0.21435        2.40440
H         -1.42622       -0.42598        2.07013
H          0.26017       -0.40830        2.68055
H         -0.91955        0.78756        3.28623
C         -1.45422       -1.81518       -0.72486
C         -2.35540       -2.46882       -1.79012
C         -1.13256       -2.83201        0.37636
H         -2.02330       -0.98232       -0.27502
C         -3.64664       -3.00296       -1.14278
H         -1.82099       -3.30617       -2.27213
H         -2.62681       -1.75423       -2.58067
C         -2.42265       -3.35735        1.02941
H         -0.58332       -3.68677       -0.05423
H         -0.47926       -2.38353        1.13825
C         -3.35456       -3.98951       -0.00889
H         -4.26753       -3.47502       -1.92000
H         -4.23165       -2.15083       -0.74929
H         -2.15991       -4.08474        1.81333
H         -2.94619       -2.52389        1.53517
H         -4.29346       -4.31411        0.46646
H         -2.87839       -4.89678       -0.42289
C         -1.45385        1.81527        0.72505
C         -2.35669        2.46718        1.78996
C         -1.13254        2.83321       -0.37533
H         -2.02147        0.98204        0.27410
C         -3.64793        3.00040        1.14182
H         -1.82357        3.30470        2.27311
H         -2.62817        1.75173        2.57969
C         -2.42267        3.35738       -1.02920
H         -0.58479        3.68842        0.05627
H         -0.47797        2.38596       -1.13686
C         -3.35607        3.98793        0.00873
H         -4.26997        3.47132        1.91881
H         -4.23171        2.14787        0.74736
H         -2.16012        4.08547       -1.81252
H         -2.94489        2.52361       -1.53581
H         -4.29499        4.31174       -0.46713
H         -2.88123        4.89549        0.42359
65
Al_DMPA
Al         0.49717        0.00009        0.00001
C          1.34990        1.27231        1.28534
H          0.56696        1.93963        1.70364
H          1.97724        1.94871        0.66712
C          1.34992       -1.27236       -1.28511
H          1.97729       -1.94860       -0.66675
H          0.56703       -1.93982       -1.70328
C          2.24255       -0.78484       -2.45743
H          1.64672       -0.11184       -3.10691
C          2.69047       -1.96637       -3.33171
H          3.29910       -2.67438       -2.74330
H          1.82559       -2.51918       -3.73345
H          3.30055       -1.62487       -4.18365
C          3.46180        0.00381       -1.96084
H          4.09984       -0.62931       -1.32140
H          4.07762        0.35547       -2.80371
H          3.17371        0.88712       -1.36433
C          2.24251        0.78460        2.45758
H          1.64667        0.11148        3.10693
C          2.69041        1.96597        3.33208
H          3.29906        2.67409        2.74382
H          1.82552        2.51872        3.73390
H          3.30047        1.62432        4.18398
C          3.46178       -0.00396        1.96088
H          4.07761       -0.35572        2.80371
H          3.17371       -0.88720        1.36425
H          4.09980        0.62926        1.32153
N         -0.75711        1.25497       -1.14952
N         -0.75758       -1.25456        1.14932
C         -1.33376        0.52931       -2.32186
H         -0.52300        0.02548       -2.86245
H         -2.05823       -0.21799       -1.97433
H         -1.83639        1.23288       -3.00236
C          0.19669        2.29027       -1.66755
H         -0.28106        2.89287       -2.45417
H          0.51239        2.94111       -0.84267
H          1.07524        1.78549       -2.09374
C         -1.33412       -0.52894        2.32173
H         -0.52330       -0.02562        2.86271
H         -2.05811        0.21881        1.97413
H         -1.83733       -1.23243        3.00189
C          0.19613       -2.29004        1.66716
H         -0.28154       -2.89246        2.45396
H          0.51145       -2.94102        0.84224
H          1.07496       -1.78546        2.09306
C         -1.84907       -1.90925        0.33637
H         -1.37110       -2.28192       -0.58345
H         -2.54512       -1.10410        0.05109
C         -2.63681       -3.04309        1.00165
H         -1.96454       -3.88039        1.24843
H         -3.08773       -2.69880        1.94685
C         -1.84826        1.90987       -0.33635
H         -1.36945        2.28455        0.58222
H         -2.54305        1.10450       -0.04866
C         -2.63804        3.04181       -1.00244
H         -1.96676        3.87890       -1.25262
H         -3.09091        2.69514       -1.94583
C         -3.74225        3.54318       -0.06387
H         -3.32267        3.92235        0.88230
H         -4.30317        4.36357       -0.53424
H         -4.45929        2.74131        0.17772
C         -3.74285       -3.54289        0.06441
H         -4.30212       -4.36482        0.53405
H         -4.46096       -2.74091       -0.17357
H         -3.32519       -3.91947       -0.88365
61
Al_Py-2,6-Me
Al        -0.06168        0.46410        0.10369
N         -2.02080       -0.32702        0.11710
N          1.09405       -1.20075       -0.47583
C          2.04082       -1.09965       -1.46153
C          1.04892       -2.34397        0.27987
C         -2.89611        0.12420        1.06871
C          2.95912       -2.12779       -1.69190
C         -2.47853       -1.18416       -0.84659
C         -4.20981       -0.34840        1.12656
C          1.95273       -3.38878        0.07138
C          2.92328       -3.28565       -0.92083
H          3.63982       -4.09160       -1.08838
C          0.72007        0.79543        1.93313
H          0.48007        1.84271        2.20687
H          0.20553        0.19174        2.70602
C         -0.44973        1.87933       -1.26562
H         -0.49505        1.42138       -2.27357
H         -1.50795        2.15334       -1.06230
C         -3.78630       -1.67538       -0.81676
C         -4.65959       -1.27599        0.19132
H         -5.68239       -1.65498        0.22714
C          2.24572        0.59739        2.11962
H          2.51540       -0.42611        1.79409
C          0.02504        3.96423       -2.64206
H         -1.04801        4.22064       -2.67737
H          0.25497        3.36106       -3.53601
H          0.59837        4.90322       -2.71045
C          0.35675        3.20019       -1.35079
H          1.44094        2.97285       -1.37379
C          2.64001        0.72398        3.59967
H          2.39248        1.72825        3.98424
H          3.72209        0.56679        3.74062
H          2.10679       -0.01441        4.22080
C          3.05196        1.58834        1.27034
H          2.84556        2.62704        1.57966
H          2.80309        1.51094        0.19734
H          4.13561        1.41708        1.37164
C          0.10183        4.08940       -0.12600
H          0.37065        3.58105        0.81416
H         -0.96434        4.37194       -0.06837
H          0.68908        5.01984       -0.18023
C         -2.44594        1.17618        2.04344
H         -1.85632        0.74449        2.86589
H         -1.82986        1.94526        1.55282
H         -3.32242        1.67229        2.48099
C         -1.57376       -1.58683       -1.97930
H         -0.95086       -2.45585       -1.71528
H         -2.18120       -1.86719       -2.85055
H         -0.91074       -0.76217       -2.27430
C         -0.01457       -2.50495        1.33073
H         -0.95343       -2.86782        0.88083
H          0.30510       -3.24690        2.07443
H         -0.22669       -1.56285        1.85107
C          2.08491        0.12381       -2.33159
H          1.25937        0.11483       -3.06169
H          2.00247        1.05312       -1.75243
H          3.02855        0.14764       -2.89173
H          1.88486       -4.27650        0.70075
H          3.70116       -2.00166       -2.48042
H         -4.87347        0.03431        1.90228
H         -4.11108       -2.35834       -1.60236
61
Al_Py-3,5-Me
Al        -0.00012        0.87713        0.00038
N         -1.49377       -0.50194       -0.21965
N          1.49405       -0.50154        0.21900
C          1.95227       -1.18797       -0.85232
H          1.46827       -0.96641       -1.80520
C          2.06163       -0.71825        1.42751
H          1.65999       -0.13138        2.25512
C         -2.06228       -0.71667       -1.42807
H         -1.66154       -0.12815       -2.25495
C          2.99021       -2.11844       -0.76999
C         -1.95073       -1.19060        0.85077
H         -1.46602       -0.97061        1.80366
C         -3.10809       -1.62292       -1.62282
C          3.10771       -1.62435        1.62146
C          3.56191       -2.32377        0.49443
H          4.38102       -3.04060        0.60216
C          0.18137        1.77306       -1.76418
H          0.51606        1.06606       -2.55371
H         -0.82882        2.09732       -2.09004
C         -0.18224        1.77089        1.76600
H         -0.51709        1.06282        2.55450
H          0.82780        2.09489        2.09261
C         -2.98824       -2.12147        0.76759
C         -3.56092       -2.32474       -0.49672
H         -4.37967       -3.04187       -0.60512
C          3.47469       -2.85624       -1.99081
H          4.53633       -2.63370       -2.18229
H          2.90003       -2.57680       -2.88463
H          3.38668       -3.94496       -1.84944
C         -3.72048       -1.82263       -2.98474
H         -3.21739       -1.21050       -3.74587
H         -4.78707       -1.54750       -2.97368
H         -3.65592       -2.87848       -3.29120
C          3.71882       -1.82654        2.98359
H          3.65061       -2.88231        3.28960
H          3.21731       -1.21311        3.74472
H          4.78631       -1.55496        2.97319
C          1.11690        3.01030       -1.79274
H          0.72155        3.75065       -1.07166
C         -3.47132       -2.86179        1.98744
H         -3.38456       -3.95024        1.84331
H         -4.53244       -2.63874        2.18124
H         -2.89493       -2.58500        2.88097
C         -2.54359        2.64972        1.35380
H         -2.56475        2.24913        0.32343
H         -3.20397        3.53123        1.37422
H         -2.98468        1.88717        2.02035
C         -1.11803        3.00789        1.79588
H         -0.72272        3.74924        1.07579
C          1.12726        3.67239       -3.17780
H          1.75713        4.57709       -3.18607
H          0.11071        3.96463       -3.48702
H          1.52453        2.97805       -3.93915
C          2.54264        2.65196       -1.35143
H          3.20279        3.53367       -1.37094
H          2.98379        1.89032       -2.01899
H          2.56416        2.25015       -0.32153
C         -1.12887        3.66826        3.18174
H         -1.52627        2.97293        3.94213
H         -1.75886        4.57287        3.19095
H         -0.11244        3.96025        3.49163
49
Al_Py-3,5-F
Al         0.00000        0.89503       -0.00000
N         -1.48922       -0.51582       -0.26396
N          1.48922       -0.51582        0.26396
C          2.03391       -1.14130       -0.80136
H          1.66124       -0.88675       -1.79267
C          1.94119       -0.79079        1.50657
H          1.49177       -0.25957        2.34482
C         -1.94119       -0.79079       -1.50657
H         -1.49176       -0.25958       -2.34482
C          3.05658       -2.07188       -0.63473
C         -2.03391       -1.14129        0.80136
H         -1.66124       -0.88674        1.79267
C         -2.96475       -1.71587       -1.70252
C          2.96475       -1.71587        1.70252
C          3.54950       -2.38210        0.62964
H          4.35353       -3.10482        0.77132
C          0.23634        1.74531       -1.77465
H          0.62542        1.03214       -2.53293
H         -0.76267        2.04074       -2.15599
C         -0.23633        1.74531        1.77464
H         -0.62540        1.03215        2.53293
H          0.76267        2.04075        2.15598
C         -3.05659       -2.07187        0.63473
C         -3.54951       -2.38209       -0.62963
H         -4.35353       -3.10481       -0.77131
C          1.14952        3.00089       -1.77391
H          0.69103        3.75036       -1.10157
C         -2.54614        2.67949        1.22457
H         -2.50064        2.29813        0.18638
H         -3.18918        3.57340        1.21140
H         -3.05060        1.91647        1.84388
C         -1.14952        3.00089        1.77391
H         -0.69104        3.75037        1.10156
C          1.24184        3.62519       -3.17291
H          1.85369        4.54167       -3.16168
H          0.24380        3.88882       -3.55795
H          1.70361        2.91978       -3.88580
C          2.54614        2.67950       -1.22456
H          3.18918        3.57341       -1.21140
H          3.05060        1.91648       -1.84387
H          2.50064        2.29813       -0.18638
C         -1.24183        3.62519        3.17291
H         -1.70360        2.91979        3.88580
H         -1.85369        4.54168        3.16168
H         -0.24379        3.88883        3.55794
F         -3.56491       -2.66658        1.71262
F         -3.38183       -1.95688       -2.94384
F          3.38183       -1.95687        2.94384
F          3.56490       -2.66659       -1.71262
65
Al_Py-NMe2
Al         0.00013        1.31101       -0.15226
N         -1.48963       -0.05318       -0.24066
N          1.51876       -0.00371        0.09800
C          1.75869       -0.98546       -0.81183
H          1.03732       -1.06678       -1.62684
C          2.41434        0.11295        1.11500
H          2.21317        0.90667        1.83576
C         -2.26802       -0.23414       -1.34153
H         -2.00255        0.36387       -2.21400
C          2.83426       -1.84467       -0.75034
C         -1.81226       -0.78728        0.85876
H         -1.18479       -0.62735        1.73746
C         -3.33702       -1.10368       -1.38972
C          3.52181       -0.69574        1.25837
C          3.78134       -1.72595        0.30888
C          0.12039        2.02102       -2.01647
H          0.28415        1.15313       -2.69165
H         -0.87955        2.41127       -2.29952
C         -0.20131        2.22417        1.61090
H          0.09962        1.53017        2.42449
H          0.52689        3.05979        1.67550
C         -2.85933       -1.68179        0.90519
C         -3.68341       -1.87450       -0.24236
C          1.17041        3.10729       -2.36312
H          1.10952        3.29997       -3.45108
C         -1.63397        3.41335        3.35273
H         -1.31716        2.69249        4.12460
H         -2.64409        3.76965        3.61539
H         -0.94897        4.27762        3.40024
C         -1.60778        2.77944        1.95386
H         -2.31996        1.93052        1.96193
C          2.60112        2.64085       -2.06569
H          3.34051        3.38549       -2.40282
H          2.83074        1.68669       -2.56938
H          2.75442        2.49534       -0.98000
C          0.87430        4.43317       -1.65179
H          0.95161        4.32327       -0.55518
H         -0.14139        4.79451       -1.88107
H          1.58800        5.21520       -1.95841
C         -2.09916        3.78015        0.89927
H         -1.42181        4.64869        0.83447
H         -3.10563        4.15703        1.14352
H         -2.15020        3.32448       -0.10609
H         -3.90386       -1.17632       -2.31577
H         -3.04121       -2.22080        1.83281
H          4.18403       -0.52193        2.10416
H          2.94173       -2.59928       -1.52696
N         -4.73055       -2.73330       -0.24069
N          4.85991       -2.53946        0.40494
C          5.09663       -3.57502       -0.60155
H          6.01100       -4.11706       -0.33678
H          4.26264       -4.29526       -0.63494
H          5.22961       -3.13491       -1.60374
C          5.81606       -2.37155        1.50049
H          6.60442       -3.12470        1.39455
H          6.28153       -1.37246        1.47405
H          5.32829       -2.51314        2.47886
C         -5.56097       -2.88757       -1.43621
H         -6.04247       -1.93516       -1.71296
H         -4.96483       -3.24845       -2.29036
H         -6.34405       -3.62385       -1.22496
C         -5.06112       -3.49363        0.96538
H         -4.22439       -4.14518        1.26653
H         -5.31203       -2.82300        1.80380
H         -5.93138       -4.12419        0.75325
61
Al_QUI
Al        -0.00000        1.10467       -0.00000
C          0.94442        1.96296       -1.53369
H          1.02983        1.25533       -2.38377
H          0.32316        2.79902       -1.91813
C         -0.94442        1.96295        1.53369
H         -1.02983        1.25531        2.38377
H         -0.32317        2.79901        1.91813
C          2.35904        2.52377       -1.23320
H          2.99714        1.68559       -0.89111
C         -3.00558        3.10700        2.49830
H         -3.06744        2.35213        3.29917
H         -4.02637        3.47128        2.29606
H         -2.41403        3.95653        2.88112
C         -2.35905        2.52375        1.23321
H         -2.99714        1.68556        0.89109
C          2.32426        3.57333       -0.11362
H          1.67536        4.42214       -0.39023
H          3.32992        3.97286        0.09344
H          1.93385        3.15586        0.83234
C          3.00555        3.10708       -2.49828
H          2.41398        3.95661       -2.88107
H          3.06741        2.35224       -3.29918
H          4.02634        3.47137       -2.29604
C         -2.32428        3.57335        0.11367
H         -3.32994        3.97287       -0.09340
H         -1.93385        3.15591       -0.83230
H         -1.67539        4.42216        0.39031
C         -2.09565       -1.14745       -0.20867
C         -1.78768        0.22141       -2.08942
C         -1.72490       -1.54133        1.09906
C         -3.18768       -1.81277       -0.85610
C         -2.85131       -0.38461       -2.78047
H         -1.21485        1.02775       -2.55071
C         -2.41246       -2.55538        1.73936
H         -0.89713       -1.03646        1.59605
C         -3.87166       -2.85339       -0.16982
C         -3.55009       -1.40260       -2.16332
H         -3.10188       -0.03932       -3.78315
C         -3.49183       -3.21821        1.10485
H         -2.12077       -2.84898        2.74919
H         -4.70233       -3.35411       -0.67097
H         -4.38248       -1.89745       -2.66858
H         -4.02039       -4.01541        1.62947
C          2.09566       -1.14744        0.20866
C          1.78766        0.22141        2.08941
C          1.72493       -1.54131       -1.09908
C          3.18769       -1.81277        0.85610
C          2.85129       -0.38462        2.78047
H          1.21483        1.02774        2.55070
C          2.41250       -2.55535       -1.73938
H          0.89716       -1.03644       -1.59608
C          3.87168       -2.85338        0.16981
C          3.55007       -1.40260        2.16332
H          3.10185       -0.03933        3.78315
C          3.49187       -3.21818       -1.10486
H          2.12082       -2.84894       -2.74922
H          4.70234       -3.35410        0.67097
H          4.38246       -1.89745        2.66859
H          4.02044       -4.01538       -1.62949
N         -1.40779       -0.13202       -0.85347
N          1.40779       -0.13202        0.85346
