33
A
C      1.420502   -0.639387    0.007605
C      1.986017    0.559754   -0.454786
C      3.363568    0.707634   -0.494540
C      4.218146   -0.325298   -0.080485
C      3.649422   -1.517190    0.374606
C      2.268086   -1.673121    0.419941
C     -0.023761   -0.863899    0.077028
N     -0.892131    0.015813   -0.261725
C     -2.266042   -0.315587   -0.164944
C     -3.182481    0.739850   -0.208642
C     -4.536387    0.445104   -0.111141
C     -4.929575   -0.883991    0.014706
C     -3.938993   -1.861808    0.033145
N     -2.634899   -1.594526   -0.054880
C      5.710148   -0.134929   -0.109250
H      1.345468    1.375067   -0.778610
H      3.792891    1.639005   -0.856001
H      4.294835   -2.330643    0.695687
H      1.837911   -2.605738    0.777144
H     -0.341152   -1.845654    0.441730
H     -2.824498    1.758969   -0.318653
H     -5.273388    1.242401   -0.138161
H     -5.975096   -1.163067    0.087481
H     -4.206881   -2.912944    0.116646
H      6.026516    0.357246   -1.034158
H      6.234758   -1.090281   -0.024574
H      6.033306    0.500722    0.723537
O     -0.568692    2.824846   -0.382982
C     -0.402360    2.903314    1.022867
H     -0.654302    1.864470   -0.575746
H     -0.310188    3.958871    1.292037
H     -1.263501    2.481905    1.559333
H      0.504327    2.379204    1.355740
27
A_without_MeOH
 C             -1.328205    0.225106    0.055990
 C             -1.900591   -1.028104   -0.209154
 C             -3.278140   -1.170814   -0.243005
 C             -4.126241   -0.075502   -0.015201
 C             -3.550285    1.169051    0.247024
 C             -2.166834    1.319606    0.282761
 C              0.123868    0.422521    0.099361
 N              0.950700   -0.537597   -0.076146
 C              2.329411   -0.238517   -0.049580
 C              3.204975   -1.284216    0.262693
 C              4.567727   -1.023816    0.298453
 C              5.014670    0.262393    0.004519
 C              4.065640    1.228728   -0.313140
 N              2.750954    0.996287   -0.342942
 C             -5.619909   -0.255289   -0.044786
 H             -1.252333   -1.880825   -0.388792
 H             -3.714747   -2.145409   -0.449040
 H             -4.191261    2.028727    0.424902
 H             -1.729600    2.294651    0.485390
 H              0.467367    1.444998    0.292460
 H              2.802182   -2.269265    0.473331
 H              5.271196   -1.813775    0.544578
 H              6.070021    0.512522    0.009634
 H              4.376347    2.240841   -0.563996
 H             -5.936849   -0.755693   -0.965836
 H             -6.137906    0.704991    0.022899
 H             -5.952514   -0.879470    0.792472
52
B
 C         -0.387939   -1.150344    0.791885
 C         -0.729454   -1.830811   -0.381009
 C         -1.911426   -2.560269   -0.443048
 C         -2.785583   -2.621502    0.649543
 C         -2.435367   -1.936736    1.815836
 C         -1.251842   -1.205384    1.885827
 C          0.845435   -0.295417    0.885198
 N          1.868386   -0.567875    0.047038
 C          3.018094    0.155119    0.257114
 C          4.173824   -0.178045   -0.493957
 C          5.334738    0.537835   -0.295841
 C          5.346718    1.586220    0.635504
 C          4.168093    1.856573    1.308864
 N          3.025494    1.175172    1.137931
 C         -4.080167   -3.383343    0.547789
 H         -0.068592   -1.797963   -1.242192
 H         -2.165245   -3.091341   -1.357810
 H         -3.096316   -1.974102    2.678263
 H         -0.997615   -0.667255    2.796611
 H          1.089749   -0.007856    1.910776
 H          4.115772   -0.986786   -1.216563
 H          6.230585    0.290656   -0.859223
 H          6.238963    2.173168    0.823884
 H          4.126855    2.669388    2.032947
 H         -4.541725   -3.517162    1.529690
 H         -3.925311   -4.370393    0.100700
 H         -4.793948   -2.847352   -0.089108
 O          2.166877   -2.365748   -1.986176
 C          2.410922   -3.514046   -1.196928
 H          1.988363   -1.636470   -1.327754
 H          1.536352   -3.789656   -0.590092
 H          2.639771   -4.349352   -1.865388
 H          3.265251   -3.373090   -0.519636
 N         -0.513041    1.890044   -0.390246
 C          0.099561    1.260440    0.365300
 C         -1.425206    2.570005   -1.281242
 C         -2.164800    3.658987   -0.494926
 C         -3.077285    3.058711    0.575176
 C         -4.054285    2.049335   -0.033152
 C         -3.307150    0.942839   -0.782408
 C         -2.389452    1.524580   -1.859403
 H         -0.810281    3.011113   -2.069654
 H         -2.761314    4.216871   -1.226282
 H         -1.440095    4.354343   -0.060180
 H         -3.619907    3.863771    1.081363
 H         -2.466239    2.559132    1.340254
 H         -4.723056    2.571109   -0.731693
 H         -4.684045    1.614016    0.750414
 H         -4.012841    0.244964   -1.246349
 H         -2.709167    0.358550   -0.068534
 H         -1.818115    0.736884   -2.361809
 H         -2.983310    2.040934   -2.623017
46
B_without_MeOH
 C              -0.394480   -1.541607    0.409935
 C              -0.840145   -1.943835   -0.851736
 C              -2.133727   -2.425094   -1.014246
 C              -3.015869   -2.510756    0.070937
 C              -2.560289   -2.105251    1.327863
 C              -1.264362   -1.621051    1.496619
 C               0.980120   -0.953127    0.593402
 N               1.900710   -1.258808   -0.349512
 C               3.142399   -0.740353   -0.126547
 C               4.209554   -1.129996   -0.981531
 C               5.462724   -0.592948   -0.793637
 C               5.665674    0.340845    0.235721
 C               4.574341    0.673384    1.018151
 N               3.343633    0.161084    0.862971
 C              -4.424099   -3.005731   -0.128742
 H              -0.161060   -1.879089   -1.696529
 H              -2.470504   -2.739741   -1.999682
 H              -3.227464   -2.166969    2.184190
 H              -0.927215   -1.297694    2.479491
 H               1.294660   -0.917475    1.641916
 H               4.008350   -1.848096   -1.770536
 H               6.286800   -0.887547   -1.438465
 H               6.635879    0.791115    0.414968
 H               4.683633    1.397351    1.825210
 H              -4.438178   -3.942267   -0.695686
 H              -5.015115   -2.276077   -0.694850
 H              -4.925684   -3.174532    0.827926
 N               0.058733    1.628925   -0.192963
 C               0.543110    0.761216    0.403715
 C              -0.719583    2.619370   -0.900813
 C              -1.260461    3.639471    0.108445
 C              -2.260579    3.002818    1.074733
 C              -3.396958    2.309265    0.318587
 C              -2.851195    1.267218   -0.660949
 C              -1.852943    1.891457   -1.638009
 H              -0.037614    3.097885   -1.608092
 H              -1.754061    4.423057   -0.478429
 H              -0.426737    4.104070    0.644112
 H              -2.656759    3.772411    1.745298
 H              -1.742523    2.268435    1.707670
 H              -3.972411    3.062539   -0.237244
 H              -4.086418    1.835548    1.026058
 H              -3.667487    0.802539   -1.224987
 H              -2.357898    0.461884   -0.098941
 H              -1.429841    1.137484   -2.310135
 H              -2.353281    2.644988   -2.258115
52
C
 C            -0.632552    1.172021   -0.729406
 C            -0.944597    1.843916    0.451945
 C            -2.150835    2.533924    0.562145
 C            -3.072857    2.555558   -0.487261
 C            -2.752063    1.869337   -1.663652
 C            -1.547624    1.184061   -1.784225
 C             0.651979    0.363987   -0.873258
 N             1.734299    0.817924   -0.062801
 C             2.868593    0.104640   -0.218331
 C             4.054831    0.519253    0.464666
 C             5.210201   -0.206129    0.312614
 C             5.216145   -1.351718   -0.507594
 C             4.027806   -1.691380   -1.123973
 N             2.880120   -1.004333   -1.001691
 C            -4.384915    3.282572   -0.354962
 H            -0.239937    1.850095    1.277764
 H            -2.378474    3.066884    1.482235
 H            -3.450753    1.878999   -2.496945
 H            -1.311631    0.658030   -2.706940
 H             0.903385    0.268163   -1.942447
 H             4.012630    1.403990    1.093338
 H             6.117002    0.104583    0.826179
 H             6.110214   -1.947843   -0.652070
 H             3.978573   -2.572991   -1.763115
 H            -4.352665    4.012953    0.458192
 H            -5.199389    2.580629   -0.140787
 H            -4.642252    3.806519   -1.280549
 O             1.944334    2.792589    1.761658
 C             1.925078    3.926852    0.918448
 H             1.815382    2.009124    1.144720
 H             2.130126    4.814358    1.525307
 H             2.690347    3.868810    0.131443
 H             0.947600    4.064839    0.432954
 N            -0.166801   -2.023625   -0.081942
 C             0.249536   -1.030907   -0.483393
 C            -0.838472   -3.199992    0.430015
 C            -1.959173   -3.572569   -0.548533
 C            -3.057020   -2.507942   -0.585101
 C            -3.602405   -2.221811    0.815877
 C            -2.480940   -1.809304    1.771789
 C            -1.379939   -2.869469    1.826711
 H            -0.078279   -3.983466    0.476790
 H            -2.368216   -4.524351   -0.190263
 H            -1.536286   -3.747597   -1.542533
 H            -3.859506   -2.842809   -1.250269
 H            -2.657236   -1.578737   -1.016672
 H            -4.092107   -3.125553    1.204057
 H            -4.364698   -1.436431    0.769055
 H            -2.874945   -1.648965    2.780523
 H            -2.055101   -0.849744    1.443826
 H            -0.555719   -2.560200    2.476569
 H            -1.780733   -3.809160    2.224279
46
C_without_MeOH
 C            0.613653   -1.487418   -0.454288
 C            0.964984   -2.134333    0.726947
 C            2.276398   -2.565915    0.922823
 C            3.261290   -2.350677   -0.043967
 C            2.896237   -1.694888   -1.226523
 C            1.588716   -1.270093   -1.431869
 C           -0.793504   -0.931730   -0.654070
 N           -1.771183   -1.529272    0.192694
 C           -2.983365   -0.974747    0.067052
 C           -4.091913   -1.532484    0.787975
 C           -5.333657   -0.961085    0.680771
 C           -5.516007    0.176496   -0.134101
 C           -4.403298    0.659528   -0.794360
 N           -3.175128    0.122135   -0.721503
 C            4.679516   -2.812673    0.165580
 H            0.205536   -2.298908    1.483972
 H            2.539206   -3.077536    1.845673
 H            3.645674   -1.523277   -1.995982
 H            1.319521   -0.764791   -2.357718
 H           -1.046077   -0.940311   -1.728909
 H           -3.915495   -2.406351    1.408398
 H           -6.175171   -1.385759    1.223771
 H           -6.482747    0.655071   -0.243141
 H           -4.490417    1.538223   -1.434435
 H            4.798836   -3.297197    1.138321
 H            5.379400   -1.971182    0.116705
 H            4.978810   -3.526762   -0.609481
 N           -0.327996    1.589312   -0.004067
 C           -0.624967    0.533934   -0.351473
 C            0.232162    2.850345    0.434725
 C            1.062367    3.434280   -0.715816
 C            2.281296    2.566384   -1.031587
 C            3.134858    2.321250    0.214955
 C            2.304928    1.709032    1.346143
 C            1.089875    2.576874    1.677184
 H           -0.617345    3.494006    0.673848
 H            1.382477    4.428815   -0.383307
 H            0.427845    3.568636   -1.597368
 H            2.873389    3.051017   -1.814693
 H            1.949485    1.601195   -1.439569
 H            3.558691    3.275893    0.555995
 H            3.977038    1.664562   -0.030630
 H            2.914707    1.587298    2.247487
 H            1.972058    0.702166    1.053688
 H            0.472378    2.120030    2.456654
 H            1.414929    3.557456    2.044249
21
Cat1
C     -0.002208   -0.733955    1.182642
C      0.002208    0.733955    1.182642
C      0.000000    1.386980   -0.050976
I      0.000000    0.000000   -1.666215
C      0.000000   -1.386980   -0.050976
C      0.009534    1.550164    2.320642
C      0.009999    2.933346    2.191685
C      0.004472    3.536677    0.933310
C      0.000467    2.757429   -0.222524
C     -0.000467   -2.757429   -0.222524
C     -0.004472   -3.536677    0.933310
C     -0.009999   -2.933346    2.191685
C     -0.009534   -1.550164    2.320642
H      0.016320    1.097047    3.307137
H      0.014836    3.550322    3.084286
H      0.004258    4.618165    0.843755
H     -0.002109    3.206922   -1.209165
H      0.002109   -3.206922   -1.209165
H     -0.004258   -4.618165    0.843755
H     -0.014836   -3.550322    3.084286
H     -0.016320   -1.097047    3.307137
27
Cat1_MeOH
 C             1.793314    0.583964    0.084129
 C             0.657628    1.512785    0.013544
 C            -0.621841    0.976173   -0.147657
 I            -0.563966   -1.153721   -0.222988
 C             1.513316   -0.780756   -0.008820
 C             0.745856    2.908169    0.091427
 C            -0.398068    3.691284    0.003724
 C            -1.653337    3.106262   -0.165365
 C            -1.782198    1.720204   -0.244772
 C             2.476248   -1.773713    0.038278
 C             3.803148   -1.375293    0.184985
 C             4.126050   -0.020588    0.278989
 C             3.135975    0.952637    0.230462
 H             1.715852    3.377653    0.221907
 H            -0.310425    4.771178    0.066906
 H            -2.541942    3.725393   -0.235755
 H            -2.746887    1.245303   -0.382425
 H             2.209343   -2.822512   -0.035252
 H             4.584290   -2.128023    0.225764
 H             5.163040    0.279331    0.391813
 H             3.403838    2.002302    0.303952
 O            -3.344969   -0.947379   -0.213997
 C            -3.738780   -0.999424    1.155414
 H            -3.669766   -1.748668   -0.656215
 H            -3.331635   -0.107265    1.637715
 H            -4.829455   -0.989339    1.251062
 H            -3.340155   -1.889348    1.654847
33
Cat1_twoMeOH
 C           -1.935904   -0.689581    0.061518
 C           -0.982396   -1.807522    0.096267
 C            0.371988   -1.511829   -0.078366
 I            0.691629    0.574099   -0.327193
 C           -1.422923    0.594732   -0.138451
 C           -1.324263   -3.151910    0.284912
 C           -0.338452   -4.130362    0.291799
 C            1.003050   -3.792087    0.111347
 C            1.377062   -2.462692   -0.077376
 C           -2.204711    1.735165   -0.207765
 C           -3.581486    1.581126   -0.055913
 C           -4.133240    0.316387    0.151556
 C           -3.323001   -0.809943    0.207923
 H           -2.364438   -3.430254    0.424928
 H           -0.617885   -5.168803    0.439087
 H            1.766856   -4.563680    0.115974
 H            2.413345   -2.179036   -0.224387
 H           -1.762201    2.710190   -0.379820
 H           -4.222990    2.455395   -0.101703
 H           -5.206914    0.208146    0.267713
 H           -3.764076   -1.789434    0.363207
 O            0.406502    3.379302   -0.258479
 C            0.482654    3.727243    1.122341
 H            1.203605    3.716041   -0.698920
 H           -0.417280    3.333385    1.601493
 H            1.362800    3.281291    1.599748
 H            0.510710    4.813531    1.255434
 O            3.388779   -0.142889   -0.404571
 C            3.991078    0.229671    0.831731
 H            3.788844    0.384163   -1.114910
 H            3.521467   -0.375679    1.610471
 H            5.066839    0.026030    0.821998
 H            3.826011    1.289762    1.056151
31
Cat2
C      0.202845    0.059741    0.000038
C      1.129207    1.181230    0.000337
C      2.483189    0.816679    0.000320
I      2.756002   -1.316058   -0.000160
C      0.675215   -1.240689   -0.000257
C      0.846341    2.552539    0.000174
C      1.885212    3.477045    0.000127
C      3.216572    3.064916   -0.000002
C      3.536221    1.706323    0.000055
C     -0.434187   -2.084382    0.000005
N     -1.536226   -1.336972    0.000251
N     -1.143324   -0.053771    0.000340
C     -2.118009    1.053141    0.000433
C     -3.539210    0.558360    0.000071
C     -4.202586    0.326312    1.205990
C     -5.517305   -0.132461    1.206715
C     -6.176182   -0.361711   -0.000267
C     -5.517393   -0.131235   -1.207062
C     -4.202657    0.327497   -1.206015
H     -0.180746    2.898022    0.000098
H      1.649614    4.536231    0.000059
H      4.017724    3.797105   -0.000123
H      4.566189    1.367357   -0.000006
H     -0.493453   -3.162759   -0.000015
H     -1.920532    1.659426   -0.888533
H     -1.920941    1.659029    0.889762
H     -3.685939    0.507941    2.145501
H     -6.028639   -0.306723    2.148931
H     -7.203337   -0.714597   -0.000457
H     -6.028792   -0.304523   -2.149422
H     -3.686044    0.509938   -2.145389
37
Cat2_MeOH_and_sigma-hole_in_a_position
 O              2.214064   -3.299728   -0.233430
 C              2.162451   -3.812502    1.096876
 H              2.929508   -3.752574   -0.708690
 H              1.377861   -3.261103    1.620617
 H              1.908904   -4.877504    1.093817
 H              3.113824   -3.667121    1.619903
 C             -0.033463    0.457916   -0.004547
 C              0.760891    1.676430    0.081889
 C              2.145261    1.461779   -0.012184
 I              2.653478   -0.605946   -0.220724
 C              0.584270   -0.771819   -0.148477
 C              0.323942    2.995641    0.251272
 C              1.251896    4.030011    0.311121
 C              2.619143    3.777243    0.209436
 C              3.084985    2.472405    0.047879
 C             -0.421320   -1.736310   -0.206938
 N             -1.600955   -1.127523   -0.103587
 N             -1.357749    0.187585    0.015166
 C             -2.455848    1.161571    0.151234
 C             -3.807268    0.505272    0.059209
 C             -4.406441    0.301900   -1.185522
 C             -5.654550   -0.308710   -1.272048
 C             -6.311755   -0.719550   -0.112901
 C             -5.717649   -0.518237    1.131687
 C             -4.468132    0.091829    1.216196
 H             -0.733753    3.216314    0.339555
 H              0.900348    5.048444    0.441264
 H              3.331699    4.594413    0.259241
 H              4.146328    2.259621   -0.025773
 H             -0.356436   -2.808167   -0.322578
 H             -2.334300    1.901663   -0.645022
 H             -2.334897    1.662473    1.116266
 H             -3.890909    0.624487   -2.087184
 H             -6.116266   -0.460394   -2.243358
 H             -7.287041   -1.192823   -0.180778
 H             -6.228094   -0.833844    2.036901
 H             -4.001143    0.249428    2.185474
37
Cat2_MeOH_and_sigma-hole_in_b_position
 O             4.897400   -0.447326    0.019419
 C             5.243364   -0.520255    1.401786
 H             5.405308   -1.122659   -0.459876
 H             4.669913    0.254988    1.915277
 H             4.988350   -1.496913    1.827187
 H             6.311107   -0.328247    1.546364
 C            -0.329876    0.126787   -0.142203
 C             0.558034    1.279632   -0.116391
 C             1.926214    0.965656   -0.142274
 I             2.277188   -1.157600   -0.214732
 C             0.195130   -1.150525   -0.210123
 C             0.223294    2.638722   -0.082998
 C             1.223920    3.604270   -0.071813
 C             2.569229    3.243733   -0.098427
 C             2.941635    1.898828   -0.138109
 C            -0.887971   -2.029785   -0.215949
 N            -2.018796   -1.329294   -0.158007
 N            -1.672950   -0.033620   -0.109802
 C            -2.689826    1.030556   -0.035168
 C            -4.083489    0.474654    0.082893
 C            -4.847675    0.243808   -1.061355
 C            -6.136264   -0.273798   -0.952472
 C            -6.667151   -0.563742    0.303190
 C            -5.907449   -0.333888    1.449310
 C            -4.619674    0.184260    1.338548
 H            -0.816521    2.943999   -0.072622
 H             0.946497    4.653075   -0.046511
 H             3.341717    4.006327   -0.093496
 H             3.982549    1.597861   -0.171631
 H            -0.909422   -3.109106   -0.258582
 H            -2.593226    1.644120   -0.935961
 H            -2.450574    1.646467    0.836403
 H            -4.429928    0.470767   -2.039396
 H            -6.725552   -0.450348   -1.847567
 H            -7.672500   -0.965622    0.389454
 H            -6.319348   -0.554193    2.429906
 H            -4.024980    0.367845    2.230487
43
Cat2_twoMeOH
 O         4.770058    0.247817   -0.080256
 C         5.117706    0.099826    1.295553
 H         5.324409   -0.354673   -0.602920
 H         4.490995    0.795156    1.859160
 H         4.927011   -0.919523    1.649642
 H         6.169899    0.350486    1.462521
 O         1.679227   -3.367923   -0.394172
 C         1.608104   -3.857669    0.943124
 H         2.388133   -3.843645   -0.856117
 H         0.829788   -3.283705    1.452155
 H         1.335671   -4.918054    0.957701
 H         2.557804   -3.719971    1.472091
 C        -0.489569    0.444185   -0.130823
 C         0.319313    1.651627   -0.029897
 C         1.703705    1.426370   -0.118074
 I         2.190595   -0.649683   -0.344692
 C         0.116198   -0.786581   -0.307510
 C        -0.110593    2.974213    0.131726
 C         0.820720    4.005006    0.195608
 C         2.185631    3.743094    0.099448
 C         2.645483    2.435421   -0.060583
 C        -0.909600   -1.731728   -0.375386
 N        -2.082153   -1.112841   -0.249277
 N        -1.818829    0.194986   -0.100306
 C        -2.898823    1.182078    0.069016
 C        -4.257491    0.536254    0.113544
 C        -5.018816    0.413916   -1.049058
 C        -6.277289   -0.182058   -1.005364
 C        -6.780286   -0.660142    0.203177
 C        -6.022697   -0.540170    1.367751
 C        -4.766052    0.056703    1.322270
 H        -1.167638    3.202576    0.204312
 H         0.473159    5.025687    0.319173
 H         2.903716    4.555690    0.146785
 H         3.704071    2.216800   -0.143179
 H        -0.862879   -2.802408   -0.511312
 H        -2.835172    1.889870   -0.763036
 H        -2.703618    1.720553    1.001107
 H        -4.624305    0.789464   -1.990106
 H        -6.865247   -0.269490   -1.914354
 H        -7.762656   -1.122107    0.239368
 H        -6.412586   -0.908833    2.311971
 H        -4.173359    0.153065    2.229098
28
Cat3
C      0.163436   -0.442498    0.009458
C     -0.237064    0.956229   -0.070587
C     -1.623385    1.162356   -0.050940
I     -2.730126   -0.680079    0.054375
C     -0.793514   -1.439182    0.040190
C      0.565456    2.096826   -0.199281
C     -0.020895    3.354700   -0.281153
C     -1.405622    3.509646   -0.239996
C     -2.236900    2.395578   -0.127544
C     -0.125426   -2.664994    0.042148
N      1.182777   -2.439474    0.022990
N      1.349186   -1.100079    0.007783
C      2.675926   -0.567461    0.038842
C      3.042355    0.298215    1.065276
C      4.339839    0.802895    1.087305
C      5.254934    0.424409    0.106411
C      4.876202   -0.459403   -0.903142
C      3.578023   -0.959058   -0.945570
H      1.644139    1.998966   -0.245024
H      0.615635    4.227726   -0.381349
H     -1.849529    4.497642   -0.304957
H     -3.316472    2.494247   -0.107719
H     -0.516076   -3.671842    0.061323
H      2.321014    0.565928    1.832698
H      4.637430    1.481320    1.880682
H      6.267474    0.815336    0.131661
H      5.589748   -0.757116   -1.665131
H      3.259372   -1.640679   -1.728000
34
Cat3_MeOH_and_sigma-hole_in_a_position
 O             3.458636   -2.200307   -0.331121
 C             4.436102   -2.400694    0.690261
 H             3.901409   -2.254152   -1.193843
 H             3.909243   -2.359547    1.645707
 H             4.911849   -3.380551    0.584995
 H             5.204646   -1.620233    0.668440
 C            -0.477394   -0.219903   -0.031669
 C            -0.435573    1.233255    0.091016
 C             0.861786    1.767846    0.061413
 I             2.376681    0.271537   -0.141033
 C             0.695184   -0.945328   -0.116622
 C            -1.498367    2.128110    0.261685
 C            -1.244367    3.490358    0.374514
 C             0.057698    3.986587    0.322845
 C             1.136967    3.117752    0.167485
 C             0.351392   -2.299254   -0.145368
 N            -0.971383   -2.407002   -0.091649
 N            -1.463394   -1.150821   -0.026380
 C            -2.880633   -0.961647   -0.029566
 C            -3.465160   -0.210421   -1.045485
 C            -4.847263   -0.043843   -1.050020
 C            -5.626892   -0.640593   -0.060599
 C            -5.026879   -1.404127    0.939832
 C            -3.644660   -1.566807    0.963463
 H            -2.517476    1.761504    0.312843
 H            -2.076089    4.174870    0.505978
 H             0.240703    5.052816    0.409763
 H             2.156312    3.487717    0.136645
 H             0.981135   -3.174621   -0.203266
 H            -2.841957    0.231560   -1.818265
 H            -5.314473    0.541242   -1.835971
 H            -6.705007   -0.513041   -0.071130
 H            -5.634061   -1.870346    1.709520
 H            -3.157639   -2.149234    1.739382
34
Cat3_MeOH_and_sigma-hole_in_b_position
 O            4.428153    0.546063   -0.218823
 C            4.913236    0.657208    1.119327
 H            5.085249    0.063468   -0.747296
 H            4.144494    1.181762    1.691746
 H            5.083482   -0.327942    1.566319
 H            5.840984    1.236756    1.148744
 C           -0.699176   -0.503714   -0.005495
 C           -0.204987    0.867207    0.020845
 C            1.188181    0.988119   -0.093521
 I            2.169886   -0.925703   -0.215132
 C            0.190733   -1.557246   -0.068735
 C           -0.933131    2.053436    0.174789
 C           -0.276114    3.278194    0.181871
 C            1.107508    3.350783    0.033483
 C            1.867930    2.188811   -0.104204
 C           -0.565524   -2.731730   -0.001502
 N           -1.854057   -2.421716    0.084399
 N           -1.927859   -1.073568    0.078908
 C           -3.213029   -0.448460    0.053019
 C           -3.535138    0.395700   -1.006634
 C           -4.792399    0.992082   -1.034985
 C           -5.715374    0.725620   -0.024973
 C           -5.383242   -0.136553    1.019154
 C           -4.123936   -0.727742    1.066892
 H           -2.009880    2.015973    0.296430
 H           -0.853826    4.188776    0.303580
 H            1.609227    4.313114    0.030733
 H            2.945104    2.226082   -0.217778
 H           -0.247095   -3.764111   -0.015778
 H           -2.809106    0.574845   -1.795067
 H           -5.053656    1.653354   -1.855149
 H           -6.697606    1.187342   -0.054000
 H           -6.103084   -0.344707    1.804515
 H           -3.843306   -1.394248    1.876468
40
Cat3_twoMeOH
 O           4.000582    1.580476   -0.209887
 C           4.436326    1.703602    1.143145
 H           4.729720    1.210338   -0.734085
 H           3.590159    2.091250    1.715512
 H           4.734778    0.733980    1.556998
 H           5.272470    2.405656    1.221254
 O           2.657020   -2.924856   -0.289106
 C           3.671252   -3.141921    0.689787
 H           3.024278   -3.145819   -1.160156
 H           3.237379   -2.891312    1.660006
 H           3.986744   -4.190060    0.699872
 H           4.544903   -2.504148    0.512806
 C          -0.922845   -0.302732   -0.072228
 C          -0.650843    1.129069    0.005533
 C           0.708890    1.463613   -0.107923
 I           1.972563   -0.261425   -0.288309
 C           0.122560   -1.198397   -0.179642
 C          -1.559789    2.174909    0.204516
 C          -1.107549    3.488088    0.256080
 C           0.246111    3.785016    0.109278
 C           1.178673    2.763278   -0.071586
 C          -0.434967   -2.480836   -0.165728
 N          -1.755650   -2.384400   -0.064703
 N          -2.044568   -1.066149   -0.012772
 C          -3.414956   -0.664484    0.034817
 C          -3.918453    0.180849   -0.950295
 C          -5.258693    0.554222   -0.897652
 C          -6.082722    0.065475    0.114630
 C          -5.567853   -0.796803    1.081677
 C          -4.225814   -1.164022    1.049620
 H          -2.616040    1.963312    0.326540
 H          -1.823557    4.288714    0.411020
 H           0.587145    4.814871    0.141327
 H           2.235159    2.980039   -0.183802
 H           0.046350   -3.445643   -0.229225
 H          -3.267337    0.535824   -1.744474
 H          -5.659974    1.218222   -1.656845
 H          -7.128904    0.353884    0.147536
 H          -6.210041   -1.180009    1.868559
 H          -3.804324   -1.828276    1.797601
27
Cat4
C       0.177235   -0.431806   -0.003234
C      -0.237429    0.963695   -0.075693
C      -1.625784    1.155185   -0.046337
I      -2.713451   -0.697789    0.058439
C      -0.770111   -1.436114    0.027519
C       0.551540    2.113484   -0.206334
C      -0.048324    3.365378   -0.279409
C      -1.434218    3.505490   -0.228120
C      -2.252573    2.382178   -0.114424
C      -0.091696   -2.657877    0.020783
N       1.212956   -2.424182   -0.006632
N       1.368419   -1.083016   -0.016542
C       2.695799   -0.546687    0.029945
C       3.036903    0.334545    1.048986
C       4.338247    0.826919    1.053499
C       5.221692    0.398575    0.068327
C       4.767329   -0.508346   -0.885164
N       3.515971   -0.976200   -0.917978
H       1.630866    2.029970   -0.262346
H       0.578226    4.245374   -0.381373
H      -1.889117    4.488875   -0.286726
H      -3.333050    2.468929   -0.087429
H      -0.475690   -3.667336    0.039370
H       2.311306    0.613213    1.806827
H       4.656908    1.521113    1.824571
H       6.246678    0.751276    0.038329
H       5.433687   -0.872504   -1.662523
33
Cat4_MeOH_and_sigma-hole_in_a_position
 O           3.433444   -2.221803   -0.319115
 C           4.405565   -2.423643    0.707381
 H           3.880004   -2.281255   -1.179528
 H           3.874488   -2.378972    1.660316
 H           4.878372   -3.405280    0.605859
 H           5.176805   -1.645783    0.687541
 C          -0.490552   -0.205789   -0.033222
 C          -0.434180    1.247832    0.088836
 C           0.868869    1.768797    0.054975
 I           2.368632    0.258771   -0.143455
 C           0.675218   -0.940263   -0.120569
 C          -1.485728    2.155574    0.261989
 C          -1.216615    3.515147    0.371113
 C           0.090499    3.997095    0.314102
 C           1.159266    3.115857    0.157890
 C           0.321849   -2.293047   -0.150509
 N          -0.999218   -2.393237   -0.091195
 N          -1.482426   -1.133512   -0.023849
 C          -2.902199   -0.947608   -0.025430
 C          -3.482361   -0.157343   -1.010699
 C          -4.866224   -0.018005   -0.982158
 C          -5.587862   -0.684999    0.002274
 C          -4.893782   -1.466400    0.921877
 H          -2.509148    1.802693    0.319768
 H          -2.040505    4.208656    0.504395
 H           0.285367    5.061434    0.398327
 H           2.182777    3.473879    0.124472
 H           0.946347   -3.171879   -0.213198
 H          -2.869974    0.318048   -1.770526
 H          -5.369079    0.588515   -1.728697
 H          -6.668332   -0.610519    0.057489
 H          -5.425457   -2.007053    1.700202
 N          -3.563687   -1.597841    0.921116
33
Cat4_MeOH_and_sigma-hole_in_b_position
 O            4.423633    0.510607   -0.217625
 C            4.903242    0.626213    1.122330
 H            5.080579    0.021733   -0.740475
 H            4.133070    1.154364    1.689524
 H            5.069826   -0.357452    1.573844
 H            5.831821    1.204308    1.153085
 C           -0.710969   -0.484046    0.004066
 C           -0.200733    0.882025    0.026516
 C            1.193200    0.986176   -0.099448
 I            2.153270   -0.937545   -0.217386
 C            0.168089   -1.545108   -0.062855
 C           -0.911848    2.077812    0.186769
 C           -0.240398    3.294629    0.183827
 C            1.142221    3.350329    0.020466
 C            1.886901    2.178776   -0.120026
 C           -0.598168   -2.714574    0.007712
 N           -1.881849   -2.396061    0.101805
 N           -1.944570   -1.046866    0.096824
 C           -3.231810   -0.422099    0.059921
 C           -3.527007    0.455438   -0.977721
 C           -4.792632    1.032036   -0.982857
 C           -5.691014    0.687502    0.021804
 C           -5.286034   -0.223350    0.993355
 H           -1.987003    2.057046    0.324090
 H           -0.806070    4.212031    0.310312
 H            1.655498    4.306452    0.009450
 H            2.963414    2.202509   -0.242536
 H           -0.287056   -3.749185   -0.010172
 H           -2.793469    0.664740   -1.750139
 H           -5.073773    1.725251   -1.769318
 H           -6.690539    1.107026    0.053147
 H           -5.965424   -0.522910    1.786907
 N           -4.068082   -0.772991    1.025884
39
Cat4_twoMeOH
 O            4.001316    1.557829   -0.226382
 C            4.438863    1.689824    1.125286
 H            4.729384    1.183602   -0.749153
 H            3.592634    2.078673    1.696756
 H            4.740229    0.723319    1.544155
 H            5.273372    2.394419    1.197937
 O            2.625343   -2.932809   -0.291492
 C            3.641081   -3.157864    0.684176
 H            2.989921   -3.152322   -1.164091
 H            3.210183   -2.910343    1.656463
 H            3.952862   -4.207114    0.688515
 H            4.516518   -2.522304    0.508019
 C           -0.932433   -0.291133   -0.053759
 C           -0.650447    1.139545    0.016400
 C            0.710895    1.464055   -0.109048
 I            1.961691   -0.269558   -0.287987
 C            0.106316   -1.192336   -0.163880
 C           -1.549594    2.192811    0.220540
 C           -1.087863    3.502917    0.262656
 C            0.266380    3.789718    0.101772
 C            1.189940    2.760630   -0.082698
 C           -0.457789   -2.473433   -0.140066
 N           -1.775255   -2.372326   -0.027855
 N           -2.057256   -1.051948    0.020492
 C           -3.430072   -0.649685    0.047442
 C           -3.907194    0.209686   -0.935936
 C           -5.250389    0.565411   -0.874501
 C           -6.041940    0.030967    0.136647
 C           -5.454459   -0.839622    1.050309
 H           -2.606013    1.991023    0.356662
 H           -1.796758    4.308887    0.422369
 H            0.614746    4.817276    0.126925
 H            2.246979    2.969276   -0.204377
 H            0.019501   -3.440198   -0.205244
 H           -3.249064    0.575764   -1.717590
 H           -5.670945    1.238173   -1.615115
 H           -7.095537    0.275099    0.216791
 H           -6.043266   -1.284358    1.848249
 N           -4.161121   -1.175931    1.019795
19
CNCy
N      1.725639   -0.000072   -0.234644
C      2.430002    0.000073   -1.167920
C      0.789818   -0.000077    0.861614
C     -0.071054   -1.267796    0.789421
C     -0.978482   -1.262648   -0.441509
C     -1.842739    0.000071   -0.484761
C     -0.978391    1.262731   -0.441414
C     -0.070963    1.267721    0.789520
H      1.385762   -0.000138    1.778602
H     -0.679284   -1.290361    1.701864
H      0.575389   -2.151290    0.802018
H     -1.607565   -2.159103   -0.434948
H     -0.360584   -1.314178   -1.348663
H     -2.523609    0.000067    0.378106
H     -2.467194    0.000121   -1.384971
H     -1.607411    2.159229   -0.434796
H     -0.360482    1.314285   -1.348558
H      0.575552    2.151161    0.802186
H     -0.679197    1.290265    1.701961
54
D_Cat1
 C         -3.115389   -0.886422    0.344873
 C         -2.156365   -1.598788    1.081847
 C         -2.300894   -2.962614    1.279131
 C         -3.398669   -3.658859    0.750002
 C         -4.355634   -2.943374    0.026903
 C         -4.222062   -1.572281   -0.167031
 C         -3.008794    0.548955    0.080202
 N         -1.944307    1.231539    0.295996
 C         -1.957227    2.610045   -0.040604
 C         -0.963516    3.420193    0.515792
 C         -0.950477    4.771324    0.193257
 C         -1.915156    5.265095   -0.679977
 C         -2.851578    4.372649   -1.193998
 N         -2.878730    3.073579   -0.889831
 C         -3.541052   -5.137991    0.983292
 H         -1.308690   -1.073958    1.513211
 H         -1.556541   -3.505322    1.857265
 H         -5.215386   -3.464927   -0.385602
 H         -4.977181   -1.026279   -0.727586
 H         -3.899615    1.027344   -0.339653
 H         -0.229523    2.991120    1.190304
 H         -0.195604    5.428051    0.615158
 H         -1.940787    6.310821   -0.966225
 H         -3.612808    4.716655   -1.890792
 H         -2.628046   -5.670663    0.697568
 H         -4.375890   -5.551935    0.412132
 H         -3.718868   -5.346878    2.044345
 C          3.410352   -0.461457    0.286581
 C          2.718373   -0.044880    1.514731
 C          1.370522    0.309339    1.410383
 I          0.661721    0.133446   -0.583091
 C          2.672846   -0.481112   -0.899948
 C          3.298894    0.019896    2.787003
 C          2.543195    0.416571    3.883444
 C          1.197050    0.752395    3.738582
 C          0.589905    0.700177    2.484644
 C          3.189933   -0.850069   -2.129101
 C          4.530800   -1.228449   -2.172765
 C          5.303678   -1.226634   -1.010912
 C          4.753846   -0.847496    0.206998
 H          4.344310   -0.242442    2.918354
 H          3.008207    0.462684    4.863057
 H          0.612221    1.055629    4.601102
 H         -0.456406    0.956654    2.349616
 H          2.575362   -0.842385   -3.022339
 H          4.968323   -1.525490   -3.120750
 H          6.346680   -1.523487   -1.055596
 H          5.367304   -0.850793    1.102343
 O          0.294451   -0.694238   -3.242539
 C         -0.123431   -2.048533   -3.091091
 H         -0.444589   -0.187240   -3.615821
 H          0.697493   -2.581882   -2.604729
 H         -1.019078   -2.125934   -2.463597
 H         -0.321356   -2.509967   -4.064230
64
D_Cat2_a
 C           4.272604    1.304400    0.093559
 C           3.176237    2.037042    0.574039
 C           3.224790    3.421318    0.609195
 C           4.359864    4.118585    0.167671
 C           5.453237    3.384593   -0.297140
 C           5.414484    1.994595   -0.328355
 C           4.290059   -0.156368    0.019190
 N           3.260631   -0.900996    0.199200
 C           3.435303   -2.304145    0.067839
 C           2.521844   -3.136293    0.721458
 C           2.672253   -4.511064    0.596478
 C           3.712340   -5.007759   -0.184383
 C           4.557346   -4.094857   -0.807299
 N           4.428877   -2.770648   -0.691998
 C           4.384296    5.621945    0.197606
 H           2.295632    1.518331    0.938973
 H           2.372968    3.979991    0.989989
 H           6.344964    3.907375   -0.632875
 H           6.274962    1.434673   -0.686834
 H           5.259023   -0.608785   -0.215973
 H           1.723228   -2.703165    1.316368
 H           1.983576   -5.184698    1.097695
 H           3.863987   -6.073269   -0.318230
 H           5.373589   -4.441511   -1.437176
 H           3.671043    6.034865   -0.524813
 H           5.376964    6.008327   -0.046899
 H           4.097546    5.999033    1.184713
 O           0.068752   -0.217564   -3.373031
 C           0.162326    1.157575   -3.740718
 H           0.780474   -0.700883   -3.823315
 H          -0.618556    1.689060   -3.191228
 H           1.137653    1.578488   -3.472379
 H          -0.006772    1.289477   -4.814421
 C          -2.167639   -0.027713    0.415493
 C          -1.380630   -0.069199    1.640877
 C          -0.003023   -0.256466    1.434526
 I           0.511955   -0.390779   -0.645038
 C          -1.546125   -0.147055   -0.814076
 C          -1.822184    0.061338    2.963021
 C          -0.909984    0.000053    4.011300
 C           0.448659   -0.187814    3.768352
 C           0.920336   -0.316019    2.461058
 C          -2.548914   -0.071644   -1.782468
 N          -3.724464    0.089217   -1.177860
 N          -3.485500    0.111089    0.142851
 C          -4.578270    0.285067    1.115630
 C          -5.929359    0.319164    0.453057
 C          -6.599196   -0.872413    0.168107
 C          -7.849950   -0.845931   -0.441859
 C          -8.439763    0.374441   -0.769729
 C          -7.775459    1.566178   -0.486589
 C          -6.522769    1.537551    0.122536
 H          -2.873671    0.215359    3.177303
 H          -1.267830    0.102747    5.030680
 H           1.152382   -0.232535    4.593408
 H           1.976637   -0.456832    2.253391
 H          -2.483432   -0.126773   -2.859383
 H          -4.392515    1.215329    1.661037
 H          -4.522996   -0.550316    1.819509
 H          -6.136000   -1.821703    0.427450
 H          -8.366978   -1.776329   -0.657871
 H          -9.417637    0.396387   -1.242051
 H          -8.233595    2.518561   -0.737171
 H          -6.001404    2.465338    0.345764
64
D_Cat2_b
 C       -2.832425   -2.480064   -0.129881
 C       -1.634721   -2.466897   -0.861739
 C       -1.514854   -3.226700   -2.014356
 C       -2.578009   -4.018694   -2.475019
 C       -3.763371   -4.036946   -1.736333
 C       -3.887415   -3.284987   -0.572592
 C       -3.027989   -1.698369    1.092078
 N       -2.246152   -0.752410    1.465498
 C       -2.565685   -0.066794    2.666593
 C       -1.528265    0.603068    3.322389
 C       -1.817597    1.281415    4.499141
 C       -3.127268    1.283482    4.971523
 C       -4.090729    0.602001    4.234412
 N       -3.826812   -0.059942    3.105201
 C       -2.424457   -4.833825   -3.729638
 H       -0.792358   -1.879254   -0.509265
 H       -0.580312   -3.218262   -2.570580
 H       -4.595036   -4.650507   -2.072489
 H       -4.813005   -3.313112   -0.002672
 H       -3.907089   -1.959013    1.690386
 H       -0.523624    0.577140    2.911933
 H       -1.031759    1.803984    5.036122
 H       -3.402302    1.807075    5.880523
 H       -5.128010    0.592938    4.561531
 H       -2.168850   -4.194672   -4.581669
 H       -3.344132   -5.373524   -3.969331
 H       -1.616604   -5.566152   -3.622473
 O       -2.939402    2.646168   -1.753576
 C       -3.218883    1.887149   -2.928966
 H       -3.738091    2.660810   -1.201209
 H       -2.307851    1.888062   -3.532137
 H       -3.484049    0.852229   -2.684565
 H       -4.029595    2.344514   -3.504539
 C        1.825052    0.950009   -0.215430
 C        1.684047    2.103121   -1.096718
 C        0.352817    2.467570   -1.361241
 I       -1.065651    1.216806   -0.343540
 C        0.700688    0.343733    0.315362
 C        2.689503    2.882386   -1.681339
 C        2.353405    3.953498   -2.502072
 C        1.020605    4.274916   -2.749713
 C       -0.005655    3.528372   -2.169780
 C        1.150048   -0.710772    1.112886
 N        2.480370   -0.749040    1.075408
 N        2.876519    0.246836    0.266329
 C        4.306267    0.494833    0.018411
 C        5.162024   -0.680030    0.412897
 C        5.226565   -1.802227   -0.417023
 C        6.020917   -2.889340   -0.067431
 C        6.761292   -2.860496    1.114832
 C        6.701725   -1.743166    1.944148
 C        5.901252   -0.656211    1.594568
 H        3.733482    2.663077   -1.490012
 H        3.144707    4.546599   -2.949067
 H        0.769138    5.115228   -3.388873
 H       -1.047795    3.775546   -2.339393
 H        0.590827   -1.427692    1.697742
 H        4.598604    1.394572    0.568012
 H        4.414298    0.685988   -1.052166
 H        4.650970   -1.820053   -1.339811
 H        6.066362   -3.757738   -0.717986
 H        7.384555   -3.707435    1.386537
 H        7.278064   -1.715582    2.864180
 H        5.853392    0.216873    2.240653
61
D_Cat3_a
 C          -3.875066   -1.306414    0.508376
 C          -2.725270   -2.024411    0.872173
 C          -2.742998   -3.409646    0.884095
 C          -3.900279   -4.122482    0.533993
 C          -5.045584   -3.403339    0.184567
 C          -5.037649   -2.012259    0.179565
 C          -3.924577    0.155157    0.469508
 N          -2.889086    0.910954    0.526809
 C          -3.092292    2.316158    0.466363
 C          -2.069274    3.139360    0.946128
 C          -2.248873    4.515832    0.898210
 C          -3.428728    5.023069    0.361762
 C          -4.377516    4.119137   -0.106824
 N          -4.221433    2.794302   -0.062017
 C          -3.894742   -5.626350    0.547314
 H          -1.827698   -1.490863    1.168233
 H          -1.849919   -3.957436    1.175530
 H          -5.953495   -3.939103   -0.079504
 H          -5.937674   -1.463669   -0.087322
 H          -4.922104    0.595716    0.375660
 H          -1.161797    2.697375    1.346906
 H          -1.476713    5.182122    1.270820
 H          -3.611656    6.090122    0.297726
 H          -5.306174    4.476431   -0.546261
 H          -3.177074   -6.019451   -0.181355
 H          -4.881461   -6.029666    0.306427
 H          -3.596250   -6.006636    1.530048
 O          -0.498176    0.169115   -3.561307
 C          -0.621196   -1.206640   -3.916800
 H          -1.287217    0.637472   -3.878949
 H           0.235259   -1.727195   -3.480993
 H          -1.543683   -1.642613   -3.518179
 H          -0.600186   -1.334883   -5.003997
 C           2.483810    0.015737   -0.319501
 C           1.966455    0.112577    1.041808
 C           0.572054    0.270406    1.115933
 I          -0.359277    0.359390   -0.813590
 C           1.622367    0.124403   -1.393476
 C           2.678672    0.098322    2.246671
 C           2.002644    0.210560    3.456480
 C           0.615894    0.339687    3.492976
 C          -0.119806    0.375958    2.308026
 C           2.402673    0.073208   -2.553276
 N           3.678512   -0.071729   -2.214995
 N           3.720628   -0.110270   -0.865842
 C           4.985741   -0.285000   -0.224601
 C           5.179966   -1.357664    0.640983
 C           6.422896   -1.516334    1.248645
 C           7.457968   -0.625285    0.970233
 C           7.252868    0.431965    0.084937
 C           6.010540    0.610700   -0.516100
 H           3.758693    0.006983    2.240147
 H           2.568902    0.197943    4.382124
 H           0.097699    0.422685    4.442956
 H          -1.198863    0.493089    2.318333
 H           2.107402    0.130289   -3.591171
 H           4.368746   -2.055043    0.830993
 H           6.583893   -2.345703    1.930183
 H           8.427212   -0.757069    1.441352
 H           8.059129    1.125055   -0.134039
 H           5.827558    1.432203   -1.201633
61
D_Cat3_b
 C          -3.319736    1.308461   -1.285579
 C          -2.075091    1.953278   -1.351701
 C          -2.007462    3.337004   -1.372969
 C          -3.171136    4.120504   -1.327204
 C          -4.407899    3.473475   -1.278128
 C          -4.484098    2.084304   -1.266961
 C          -3.458385   -0.147402   -1.242461
 N          -2.489794   -0.947322   -0.979187
 C          -2.770133   -2.339852   -0.951207
 C          -1.685407   -3.218050   -1.030584
 C          -1.934309   -4.584731   -1.000972
 C          -3.248065   -5.027830   -0.880171
 C          -4.256161   -4.072133   -0.793653
 N          -4.032252   -2.757198   -0.824654
 C          -3.072811    5.621571   -1.339743
 H          -1.164703    1.364699   -1.413414
 H          -1.038968    3.827844   -1.435766
 H          -5.319909    4.064011   -1.253731
 H          -5.453310    1.592260   -1.233319
 H          -4.461897   -0.539071   -1.436070
 H          -0.677310   -2.825151   -1.119484
 H          -1.113436   -5.292456   -1.068238
 H          -3.491171   -6.084252   -0.847795
 H          -5.294743   -4.377689   -0.686830
 H          -2.548010    5.983207   -0.448407
 H          -4.062163    6.085476   -1.366090
 H          -2.506392    5.968057   -2.210800
 O          -1.647069   -0.005404    3.602348
 C          -2.086738    1.349571    3.696560
 H          -2.426054   -0.583887    3.647680
 H          -1.195310    1.977345    3.626288
 H          -2.771249    1.605782    2.880169
 H          -2.579231    1.532210    4.656746
 C           2.055598   -0.150404   -0.143375
 C           2.394117    0.139063    1.245898
 C           1.304018    0.078782    2.129860
 I          -0.546532   -0.364493    1.132296
 C           0.743524   -0.400413   -0.495024
 C           3.639049    0.488382    1.781776
 C           3.765482    0.735787    3.143817
 C           2.665304    0.640168    3.993514
 C           1.407368    0.311720    3.487770
 C           0.717459   -0.561384   -1.884673
 N           1.949078   -0.431668   -2.365190
 N           2.752522   -0.186867   -1.307904
 C           4.158336   -0.054905   -1.529373
 C           5.040176   -0.913154   -0.878708
 C           6.405677   -0.783517   -1.117854
 C           6.871415    0.178888   -2.012320
 C           5.973158    1.018276   -2.669631
 C           4.607038    0.908401   -2.428100
 H           4.504915    0.571622    1.134912
 H           4.736846    1.006387    3.545112
 H           2.776520    0.828608    5.056596
 H           0.541567    0.241868    4.136039
 H          -0.115682   -0.767316   -2.542294
 H           4.656558   -1.668929   -0.198928
 H           7.103201   -1.445486   -0.614182
 H           7.936567    0.271890   -2.201077
 H           6.336200    1.765419   -3.368372
 H           3.891287    1.557132   -2.923458
60
D_Cat4_a
 C         -3.570435    1.638246   -0.516341
 C         -2.350905    2.167136   -0.967735
 C         -2.145583    3.537578   -0.974283
 C         -3.140622    4.422037   -0.530273
 C         -4.355991    3.891095   -0.092188
 C         -4.574289    2.517411   -0.094961
 C         -3.853078    0.203621   -0.473479
 N         -2.952649   -0.707472   -0.558158
 C         -3.369129   -2.065518   -0.485625
 C         -2.450532   -3.042323   -0.879202
 C         -2.829359   -4.377078   -0.808199
 C         -4.100668   -4.692289   -0.338881
 C         -4.937132   -3.646047    0.040232
 N         -4.587500   -2.360193   -0.026553
 C         -2.897552    5.906351   -0.547273
 H         -1.575443    1.501787   -1.335359
 H         -1.201413    3.938083   -1.335795
 H         -5.140576    4.560879    0.249650
 H         -5.527481    2.118317    0.243418
 H         -4.904338   -0.073119   -0.346554
 H         -1.465569   -2.749238   -1.229480
 H         -2.139116   -5.158477   -1.111696
 H         -4.439065   -5.719586   -0.259945
 H         -5.934502   -3.850471    0.423421
 H         -1.992219    6.161089    0.013854
 H         -3.737922    6.451713   -0.110362
 H         -2.753158    6.265098   -1.572415
 O         -0.574888   -0.239614    3.531706
 C         -0.682990    1.144268    3.860117
 H         -1.385100   -0.686481    3.826509
 H          0.221354    1.632029    3.488212
 H         -1.556973    1.602833    3.384006
 H         -0.743233    1.286528    4.943968
 C          2.440058   -0.237019    0.322974
 C          1.934117   -0.352568   -1.041267
 C          0.536076   -0.465149   -1.126340
 I         -0.418235   -0.469748    0.795237
 C          1.567514   -0.306764    1.389219
 C          2.659942   -0.396764   -2.237248
 C          1.994291   -0.517825   -3.451724
 C          0.604267   -0.597810   -3.500885
 C         -0.145117   -0.577228   -2.324240
 C          2.339252   -0.245777    2.556335
 N          3.620003   -0.134129    2.230368
 N          3.674682   -0.124715    0.880664
 C          4.942808    0.078509    0.249170
 C          5.100528    1.142222   -0.632118
 C          6.351757    1.304576   -1.217718
 C          7.372308    0.422802   -0.878152
 C          7.098292   -0.590532    0.036169
 H          3.742769   -0.347281   -2.221519
 H          2.570655   -0.550330   -4.370608
 H          0.093696   -0.687214   -4.454392
 H         -1.227899   -0.651219   -2.345765
 H          2.032248   -0.275497    3.591975
 H          4.274417    1.814027   -0.842398
 H          6.525812    2.116455   -1.916632
 H          8.364448    0.517313   -1.305535
 H          7.873491   -1.292217    0.332614
 N          5.897424   -0.773842    0.594125
60
D_Cat4_b
 C      3.438495   -0.776577   -1.450805
 C      2.276280   -1.505806   -1.736452
 C      2.354823   -2.866631   -1.999379
 C      3.584817   -3.536687   -1.981985
 C      4.743210   -2.800533   -1.710045
 C      4.674268   -1.436255   -1.459793
 C      3.425195    0.651877   -1.133874
 N      2.367924    1.293245   -0.791948
 C      2.504951    2.668691   -0.466915
 C      1.356249    3.463274   -0.514178
 C      1.467663    4.809227   -0.189145
 C      2.710321    5.312191    0.185081
 C      3.789005    4.433740    0.218436
 N      3.698410    3.139646   -0.096115
 C      3.667239   -5.008924   -2.278795
 H      1.314817   -1.000619   -1.769432
 H      1.449438   -3.423714   -2.226836
 H      5.706214   -3.304942   -1.698773
 H      5.580742   -0.872586   -1.252339
 H      4.392148    1.163135   -1.181592
 H      0.406593    3.028337   -0.807847
 H      0.594523    5.453766   -0.222820
 H      2.844258    6.354081    0.454674
 H      4.773201    4.783696    0.521844
 H      2.696706   -5.495125   -2.148508
 H      4.395565   -5.501620   -1.627730
 H      3.988619   -5.177278   -3.313479
 O      1.779326   -0.824340    3.348449
 C      2.242230   -2.136589    3.030196
 H      2.552271   -0.251338    3.482276
 H      1.355686   -2.756865    2.877361
 H      2.842854   -2.139106    2.113222
 H      2.831743   -2.551591    3.853523
 C     -2.106868    0.025815   -0.113862
 C     -2.375537   -0.569845    1.194618
 C     -1.248935   -0.649452    2.031519
 I      0.538741    0.086876    1.101810
 C     -0.815336    0.389248   -0.439881
 C     -3.574258   -1.098824    1.689910
 C     -3.621831   -1.645672    2.966550
 C     -2.489033   -1.676283    3.777457
 C     -1.274892   -1.175109    3.309175
 C     -0.826126    0.814785   -1.773939
 N     -2.061324    0.740366   -2.246827
 N     -2.832537    0.266475   -1.242873
 C     -4.240650    0.198746   -1.460756
 C     -6.325164    0.563117   -0.640079
 C     -6.915871    0.158594   -1.831521
 C     -6.089618   -0.245677   -2.877444
 C     -4.712611   -0.236773   -2.695686
 H     -4.465353   -1.079326    1.076604
 H     -4.559641   -2.050213    3.333384
 H     -2.541132   -2.096409    4.776854
 H     -0.381200   -1.196611    3.922168
 H     -0.014900    1.170066   -2.394156
 H     -6.933010    0.882793    0.202123
 H     -7.995367    0.159704   -1.933279
 H     -6.510283   -0.576835   -3.821679
 H     -4.024444   -0.556698   -3.469200
 N     -5.000474    0.600786   -0.453712
12
dimer_of_MeOH
 O         1.250654   -0.548438   -0.575953
 C         1.808956    0.254590    0.448260
 H         0.388980   -0.140523   -0.795396
 H         2.770151   -0.184032    0.730353
 H         1.987496    1.284969    0.112851
 H         1.173152    0.286752    1.343934
 O        -1.250805    0.607379   -0.462763
 C        -1.746553   -0.421070    0.391226
 H        -1.054450    1.383735    0.085895
 H        -1.971967   -1.280360   -0.243601
 H        -1.003340   -0.719779    1.139602
 H        -2.663235   -0.103414    0.899175
73
E_Cat1
 C         1.297910    1.760725   -1.286171
 C         0.792127    1.904582    0.007202
 C         0.394082    3.153809    0.471248
 C         0.492757    4.287370   -0.344042
 C         1.017194    4.136271   -1.632302
 C         1.422408    2.888790   -2.098617
 C         1.714056    0.421857   -1.808902
 N         0.908788   -0.629032   -1.563852
 C         1.309679   -1.825620   -2.133402
 C         0.469228   -2.958934   -2.030088
 C         0.887749   -4.159683   -2.567703
 C         2.137727   -4.235468   -3.193257
 C         2.900840   -3.080837   -3.239081
 N         2.514832   -1.903278   -2.728702
 C         0.034046    5.637573    0.139585
 H         0.707058    1.026926    0.645813
 H         0.000198    3.253492    1.479859
 H         1.106216    5.007109   -2.277744
 H         1.831242    2.786734   -3.101093
 H         2.225531    0.468390   -2.773058
 H        -0.491109   -2.873722   -1.530902
 H         0.250870   -5.037464   -2.500448
 H         2.506072   -5.160318   -3.623162
 H         3.883084   -3.091287   -3.709013
 H        -0.201869    5.617852    1.206846
 H        -0.865683    5.956249   -0.399391
 H         0.800910    6.400357   -0.029824
 C        -3.520260   -0.871190    1.574742
 C        -2.226975   -1.463836    1.946168
 C        -1.166243   -1.324728    1.046027
 I        -1.742805   -0.264649   -0.704858
 C        -3.592371   -0.208753    0.346681
 C        -1.965806   -2.144864    3.141298
 C        -0.697595   -2.649845    3.399078
 C         0.336931   -2.480372    2.478562
 C         0.111243   -1.803072    1.280402
 C        -4.741223    0.408781   -0.120453
 C        -5.879232    0.357549    0.682665
 C        -5.845228   -0.298942    1.913568
 C        -4.679395   -0.908132    2.359766
 H        -2.757326   -2.276822    3.872332
 H        -0.512001   -3.177771    4.329199
 H         1.325598   -2.876429    2.690088
 H         0.902701   -1.645516    0.554094
 H        -4.750771    0.915272   -1.079458
 H        -6.793852    0.832893    0.341915
 H        -6.736982   -0.334018    2.531284
 H        -4.667812   -1.413931    3.320427
 O        -3.024922    1.580406   -2.479048
 C        -2.452764    2.780749   -1.962189
 H        -2.646108    1.420586   -3.358811
 H        -2.855332    2.920364   -0.955104
 H        -1.360773    2.708303   -1.906682
 H        -2.726809    3.645629   -2.576702
 N         3.923238   -0.164519    0.102833
 C         3.271953    0.135045   -0.807956
 C         4.748320   -0.452033    1.255073
 C         3.867652   -1.026663    2.371305
 C         2.887280    0.012873    2.915351
 C         3.610427    1.287801    3.356657
 C         4.449072    1.871024    2.217020
 C         5.448322    0.842185    1.687461
 H         5.478168   -1.194131    0.921342
 H         4.549719   -1.352307    3.165642
 H         3.346069   -1.915934    2.001728
 H         2.323508   -0.420028    3.748870
 H         2.154940    0.264485    2.136153
 H         4.268388    1.054456    4.205261
 H         2.883513    2.028188    3.708478
 H         4.989609    2.761497    2.554124
 H         3.786071    2.193335    1.401055
 H         6.030371    1.241416    0.851032
 H         6.153177    0.563020    2.479601
83
E_Cat2_a
 C             2.286882    2.591209    0.191680
 C             1.555667    2.267621    1.339629
 C             0.893252    3.259004    2.049146
 C             0.941113    4.597596    1.632472
 C             1.678308    4.910475    0.489039
 C             2.354271    3.918704   -0.223047
 C             2.976619    1.531191   -0.605785
 N             2.256781    0.451116   -0.957867
 C             2.913142   -0.487894   -1.740626
 C             2.203277   -1.617658   -2.209517
 C             2.881011   -2.593471   -2.914085
 C             4.252089   -2.444907   -3.150267
 C             4.865649   -1.302234   -2.662375
 N             4.229914   -0.343855   -1.973869
 C             0.226219    5.665582    2.416753
 H             1.509532    1.230777    1.670573
 H             0.328683    2.998496    2.941424
 H             1.728943    5.942748    0.151867
 H             2.929251    4.179817   -1.108143
 H             3.720671    1.913466   -1.307462
 H             1.142543   -1.717060   -2.004191
 H             2.350254   -3.470075   -3.275223
 H             4.821655   -3.190192   -3.694469
 H             5.929655   -1.138751   -2.826505
 H            -0.809142    5.376152    2.624114
 H             0.216068    6.614632    1.874303
 H             0.714704    5.833389    3.383338
 O            -1.638198    2.762772   -2.395275
 C            -1.760033    3.838590   -1.468144
 H            -1.070718    3.055810   -3.126023
 H            -2.329206    3.462560   -0.613784
 H            -0.778669    4.179785   -1.118420
 H            -2.299294    4.682207   -1.912209
 N             4.650356    0.137126    1.421146
 C             4.242557    0.883831    0.633472
 C             5.157770   -0.870364    2.324553
 C             6.576803   -1.257860    1.893299
 C             6.576785   -1.954399    0.532546
 C             5.641920   -3.166519    0.529895
 C             4.218486   -2.768706    0.931548
 C             4.202032   -2.069279    2.291999
 H             5.166402   -0.410889    3.316301
 H             6.960546   -1.935807    2.664907
 H             7.214568   -0.368508    1.887665
 H             7.598442   -2.254871    0.277505
 H             6.251397   -1.240906   -0.236880
 H             6.022481   -3.915911    1.237885
 H             5.633882   -3.634464   -0.461102
 H             3.566885   -3.648957    0.963210
 H             3.803661   -2.096404    0.167165
 H             3.194729   -1.733891    2.561509
 H             4.540974   -2.759135    3.074121
 C            -2.834316   -0.660634    0.108064
 C            -1.765422   -1.420705    0.742427
 C            -0.469145   -0.999683    0.396653
 I            -0.469530    0.646655   -0.984459
 C            -2.528597    0.383117   -0.744993
 C            -1.881533   -2.488519    1.640361
 C            -0.740716   -3.099074    2.148330
 C             0.528452   -2.655498    1.783702
 C             0.677856   -1.585405    0.899536
 C            -3.749666    0.908008   -1.176917
 N            -4.747526    0.224071   -0.619478
 N            -4.186519   -0.721205    0.150947
 C            -5.008922   -1.671798    0.918469
 C            -6.479688   -1.499964    0.647981
 C            -7.075430   -2.159485   -0.428924
 C            -8.435378   -2.003377   -0.682428
 C            -9.208542   -1.186467    0.142012
 C            -8.618579   -0.527023    1.218737
 C            -7.257181   -0.683181    1.469893
 H            -2.859237   -2.842616    1.946072
 H            -0.845667   -3.927854    2.841112
 H             1.411682   -3.140219    2.188593
 H             1.659886   -1.217717    0.614636
 H            -3.954448    1.728842   -1.849150
 H            -4.791574   -1.518702    1.979818
 H            -4.687867   -2.679242    0.638078
 H            -6.468209   -2.796306   -1.068114
 H            -8.893764   -2.520639   -1.520214
 H           -10.270344   -1.066844   -0.053200
 H            -9.219272    0.107237    1.864045
 H            -6.792548   -0.170542    2.308712
83
E_Cat2_b
 C          -2.320731   -2.229556   -1.056556
 C          -2.077936   -1.302063   -2.070530
 C          -3.021352   -1.092851   -3.072345
 C          -4.233157   -1.790138   -3.083126
 C          -4.464901   -2.724215   -2.069456
 C          -3.521047   -2.944718   -1.069981
 C          -1.388024   -2.512893    0.088308
 N          -1.495277   -1.761719    1.187115
 C          -0.830593   -2.223405    2.318253
 C          -1.114541   -1.616346    3.558600
 C          -0.407758   -2.016911    4.676546
 C           0.570502   -3.009013    4.549199
 C           0.776714   -3.553693    3.291428
 N           0.104054   -3.179767    2.193229
 C          -5.271927   -1.508010   -4.135886
 H          -1.147417   -0.740361   -2.084323
 H          -2.816859   -0.366827   -3.856014
 H          -5.393799   -3.289097   -2.063106
 H          -3.715874   -3.681283   -0.293922
 H          -1.184985   -3.578033    0.231176
 H          -1.878948   -0.846914    3.613392
 H          -0.608721   -1.561421    5.642235
 H           1.154234   -3.344745    5.399108
 H           1.527350   -4.328226    3.144709
 H          -4.812424   -1.338720   -5.114378
 H          -5.841437   -0.605757   -3.880606
 H          -5.983220   -2.333862   -4.224786
 O          -4.496394    1.575122    0.303564
 C          -4.848270    0.733088   -0.794607
 H          -4.979049    1.267606    1.088302
 H          -4.319807    1.116414   -1.670267
 H          -4.544466   -0.304869   -0.613671
 H          -5.926642    0.766488   -0.984899
 N           1.416435   -1.776705   -0.824961
 C           0.343341   -2.194197   -0.689520
 C           2.786043   -1.354779   -1.023653
 C           3.234512   -1.794608   -2.423737
 C           3.305620   -3.317669   -2.542322
 C           4.203761   -3.913896   -1.455658
 C           3.735646   -3.497853   -0.058993
 C           3.661823   -1.976199    0.071548
 H           2.780228   -0.261208   -0.941757
 H           4.230341   -1.362592   -2.577398
 H           2.567211   -1.361759   -3.176370
 H           3.676972   -3.585338   -3.537054
 H           2.295582   -3.741787   -2.457293
 H           5.233497   -3.561885   -1.608098
 H           4.222296   -5.005973   -1.538393
 H           4.411771   -3.893718    0.706083
 H           2.744296   -3.928394    0.141476
 H           3.291781   -1.678514    1.057378
 H           4.659859   -1.536759   -0.050205
 C           0.777065    2.179059    0.980333
 C          -0.066606    3.294298    0.550549
 C          -1.430231    2.967566    0.455542
 I          -1.844662    0.898273    0.870660
 C           0.207228    0.939927    1.223972
 C           0.307880    4.608467    0.243768
 C          -0.654167    5.538528   -0.133450
 C          -1.998383    5.182106   -0.217959
 C          -2.398897    3.878801    0.074476
 C           1.234090    0.107310    1.683187
 N           2.373620    0.788496    1.699375
 N           2.090494    2.038004    1.291586
 C           3.239267    2.890059    0.977430
 C           3.851550    2.441853   -0.328765
 C           3.219873    2.741857   -1.538451
 C           3.728187    2.247937   -2.737468
 C           4.875148    1.453561   -2.734342
 C           5.508199    1.150769   -1.529932
 C           4.993946    1.640094   -0.329558
 H           1.345540    4.915204    0.291387
 H          -0.347451    6.553215   -0.366591
 H          -2.741164    5.916160   -0.514642
 H          -3.440142    3.581967    0.010313
 H           1.219595   -0.928437    1.989541
 H           3.945800    2.777848    1.802173
 H           2.909462    3.927265    0.949556
 H           2.324229    3.360393   -1.537814
 H           3.232432    2.485552   -3.674188
 H           5.273043    1.070181   -3.669571
 H           6.400476    0.530971   -1.523588
 H           5.478115    1.396016    0.613125
80
E_Cat3_a
 C         -1.983144    2.620937   -0.519121
 C         -1.308076    2.320428   -1.704358
 C         -0.506065    3.277016   -2.313377
 C         -0.350226    4.551486   -1.751210
 C         -1.036807    4.843581   -0.571265
 C         -1.853093    3.891482    0.037802
 C         -2.741620    1.587805    0.252290
 N         -2.020085    0.621106    0.834434
 C         -2.707852   -0.237026    1.686903
 C         -1.987482   -1.218098    2.402231
 C         -2.679722   -2.114562    3.195002
 C         -4.073103   -2.029939    3.271060
 C         -4.696418   -1.030954    2.538876
 N         -4.046856   -0.155156    1.761379
 C          0.550016    5.567404   -2.402612
 H         -1.401655    1.328559   -2.143241
 H          0.016055    3.033008   -3.235785
 H         -0.933753    5.828444   -0.122272
 H         -2.379056    4.133480    0.958249
 H         -3.618131    1.968882    0.780981
 H         -0.906722   -1.267936    2.318152
 H         -2.141768   -2.879910    3.747299
 H         -4.655534   -2.715338    3.876907
 H         -5.779820   -0.925556    2.567715
 H          1.579990    5.197010   -2.460562
 H          0.557153    6.506989   -1.843621
 H          0.226360    5.781418   -3.427149
 O          1.643061    3.496040    1.624128
 C          2.261430    4.191431    0.546535
 H          1.932342    3.895762    2.459341
 H          2.042777    3.629243   -0.365929
 H          1.859588    5.206627    0.445020
 H          3.348030    4.248995    0.674269
 N         -4.124960   -0.199751   -1.719513
 C         -3.774191    0.709406   -1.090719
 C         -4.587464   -1.367291   -2.437029
 C         -6.057237   -1.618674   -2.081450
 C         -6.216655   -2.005858   -0.611432
 C         -5.342105   -3.211242   -0.255984
 C         -3.869928   -2.955695   -0.593945
 C         -3.697743   -2.558637   -2.061113
 H         -4.482037   -1.128554   -3.498543
 H         -6.395537   -2.437446   -2.727753
 H         -6.651928   -0.733860   -2.329303
 H         -7.269658   -2.223059   -0.403843
 H         -5.936412   -1.150019    0.017347
 H         -5.693660   -4.088193   -0.817306
 H         -5.444552   -3.448568    0.809084
 H         -3.268200   -3.846713   -0.382678
 H         -3.483363   -2.154599    0.051105
 H         -2.655156   -2.318016   -2.293989
 H         -3.998117   -3.387400   -2.713453
 C          3.124400   -0.472661    0.266547
 C          2.116161   -1.407933   -0.220373
 C          0.792264   -0.959235   -0.074871
 I          0.655440    0.950111    0.897369
 C          2.730241    0.709457    0.859508
 C          2.310567   -2.677979   -0.777983
 C          1.218599   -3.431229   -1.191801
 C         -0.078227   -2.935942   -1.069798
 C         -0.306202   -1.680817   -0.504751
 C          3.897583    1.342770    1.300503
 N          4.955235    0.605865    0.979339
 N          4.481326   -0.490654    0.349001
 C          5.413973   -1.440008   -0.168880
 C          5.390099   -1.761897   -1.523402
 C          6.317288   -2.676683   -2.015957
 C          7.267237   -3.239010   -1.164949
 C          7.290788   -2.891052    0.184918
 C          6.358605   -1.990733    0.692579
 H          3.312222   -3.078902   -0.882902
 H          1.383051   -4.415140   -1.619266
 H         -0.923194   -3.529915   -1.405093
 H         -1.311442   -1.282439   -0.401107
 H          4.020311    2.279768    1.824127
 H          4.657567   -1.297776   -2.178234
 H          6.304342   -2.937372   -3.069627
 H          7.992327   -3.946429   -1.555379
 H          8.031336   -3.325841    0.848995
 H          6.355475   -1.713573    1.742108
80
E_Cat3_b
 C         3.273718   -1.142278   -0.459108
 C         2.509665   -1.485837   -1.575353
 C         2.851925   -2.592374   -2.345641
 C         3.955489   -3.387446   -2.015870
 C         4.722505   -3.027454   -0.904407
 C         4.390704   -1.914002   -0.136014
 C         2.929150    0.005697    0.441649
 N         1.874805   -0.131701    1.258022
 C         1.730768    0.837415    2.244366
 C         0.848667    0.594562    3.319385
 C         0.666046    1.577099    4.273414
 C         1.353767    2.789159    4.151690
 C         2.202437    2.939460    3.066945
 N         2.394699    1.999790    2.129550
 C         4.283062   -4.621443   -2.813917
 H         1.647398   -0.879363   -1.846207
 H         2.251180   -2.847604   -3.215573
 H         5.592979   -3.622526   -0.639044
 H         5.001680   -1.644346    0.722266
 H         3.807178    0.521268    0.843716
 H         0.336038   -0.359390    3.390638
 H        -0.005955    1.404848    5.109569
 H         1.233961    3.587427    4.875706
 H         2.761672    3.864045    2.930069
 H         3.781201   -5.498617   -2.386757
 H         5.357765   -4.824812   -2.810192
 H         3.949973   -4.525830   -3.851298
 O         0.453575   -4.526951    0.996347
 C         1.640538   -4.613357    0.206832
 H         0.702559   -4.619989    1.930350
 H         1.328094   -4.569397   -0.838510
 H         2.321232   -3.779171    0.416201
 H         2.162194   -5.560102    0.383802
 N         1.949609    2.330197   -1.129897
 C         2.533096    1.398812   -0.761497
 C         1.275345    3.550901   -1.511136
 C         1.972598    4.149352   -2.738988
 C         3.386779    4.628640   -2.409003
 C         3.382173    5.604510   -1.229892
 C         2.717372    4.983213    0.001571
 C         1.297827    4.513127   -0.315576
 H         0.248009    3.259112   -1.750376
 H         1.355362    4.995832   -3.062053
 H         1.978952    3.415678   -3.551177
 H         3.824578    5.098954   -3.295680
 H         4.018735    3.763233   -2.166258
 H         2.832559    6.512048   -1.515188
 H         4.406388    5.910836   -0.991139
 H         2.684512    5.705494    0.824333
 H         3.313410    4.128086    0.349969
 H         0.834278    4.036730    0.555740
 H         0.671246    5.368536   -0.595079
 C        -2.463290   -0.165991   -0.029492
 C        -3.038833   -1.500117   -0.172633
 C        -2.154076   -2.535471    0.172897
 I        -0.204203   -1.830395    0.744994
 C        -1.143808   -0.020424    0.352367
 C        -4.314952   -1.851643   -0.627989
 C        -4.677594   -3.191596   -0.703177
 C        -3.785106   -4.196226   -0.332329
 C        -2.501645   -3.872997    0.107347
 C        -0.871723    1.351937    0.353441
 N        -1.961402    2.020475   -0.006608
 N        -2.920614    1.096639   -0.233958
 C        -4.238875    1.542040   -0.559357
 C        -5.306977    1.170239    0.253009
 C        -6.584370    1.624707   -0.062689
 C        -6.778962    2.457549   -1.163226
 C        -5.695815    2.837029   -1.954932
 C        -4.416194    2.376787   -1.658586
 H        -5.019457   -1.084760   -0.930291
 H        -5.669837   -3.453597   -1.056495
 H        -4.081679   -5.238839   -0.390811
 H        -1.791068   -4.644382    0.384547
 H         0.032803    1.882391    0.613057
 H        -5.133081    0.538438    1.119882
 H        -7.425127    1.338377    0.561346
 H        -7.775953    2.814965   -1.402131
 H        -5.846583    3.488828   -2.809899
 H        -3.561203    2.654857   -2.266893
79
E_Cat4_a
 C        -2.032204    2.564943   -0.631089
 C        -1.103321    2.173497   -1.597015
 C        -0.439989    3.127843   -2.358982
 C        -0.687085    4.493763   -2.175286
 C        -1.637953    4.874598   -1.225079
 C        -2.308271    3.921237   -0.461316
 C        -2.718179    1.568328    0.250725
 N        -1.948302    0.779270    1.027966
 C        -2.631004   -0.033372    1.925709
 C        -1.896348   -0.855591    2.809604
 C        -2.576407   -1.701319    3.664797
 C        -3.974358   -1.729092    3.636982
 C        -4.613079   -0.892268    2.736296
 N        -3.974492   -0.068292    1.894422
 C         0.087983    5.528518   -2.945397
 H        -0.899783    1.114769   -1.751191
 H         0.282485    2.810715   -3.107359
 H        -1.853446    5.930127   -1.076837
 H        -3.045654    4.233350    0.274381
 H        -3.659114    1.931952    0.668932
 H        -0.811856   -0.822877    2.807416
 H        -2.023893   -2.339791    4.348558
 H        -4.546969   -2.379686    4.288671
 H        -5.700124   -0.879963    2.675353
 H         0.425619    5.139440   -3.910030
 H         0.979077    5.832228   -2.381130
 H        -0.510398    6.426970   -3.121657
 O         1.849611    3.491849    1.739744
 C         1.694971    4.308523    0.580719
 H         1.351149    3.899192    2.466318
 H         2.199508    3.795575   -0.242537
 H         0.637420    4.445332    0.327901
 H         2.161710    5.288893    0.726774
 N        -3.503140   -0.685092   -1.396023
 C        -3.479523    0.384876   -0.949010
 C        -3.512711   -2.071117   -1.804280
 C        -4.486590   -2.270676   -2.970454
 C        -5.940973   -2.076286   -2.542270
 C        -6.291619   -2.973400   -1.353105
 C        -5.348091   -2.709471   -0.178120
 C        -3.887884   -2.919727   -0.581184
 H        -2.488248   -2.285270   -2.124569
 H        -4.335565   -3.297814   -3.323430
 H        -4.216864   -1.598574   -3.791136
 H        -6.598116   -2.287411   -3.392361
 H        -6.105117   -1.025077   -2.267528
 H        -6.210459   -4.026364   -1.657029
 H        -7.330203   -2.805821   -1.047875
 H        -5.587319   -3.360316    0.669971
 H        -5.481481   -1.675585    0.168373
 H        -3.209965   -2.687111    0.250226
 H        -3.721018   -3.967023   -0.861546
 C         3.171095   -0.454919    0.295332
 C         2.124537   -1.422983   -0.017848
 C         0.819203   -0.949591    0.199150
 I         0.767998    1.030796    1.023888
 C         2.831340    0.769055    0.832345
 C         2.269323   -2.739513   -0.472355
 C         1.146059   -3.518031   -0.724202
 C        -0.135347   -3.002889   -0.537594
 C        -0.310249   -1.701060   -0.067584
 C         4.033579    1.449169    1.070696
 N         5.057401    0.692153    0.699068
 N         4.530372   -0.458515    0.226916
 C         5.416089   -1.430179   -0.335426
 C         5.212017   -1.864670   -1.640729
 C         6.106434   -2.801088   -2.148427
 C         7.159110   -3.228878   -1.346101
 C         7.273889   -2.701431   -0.063187
 H         3.257722   -3.160323   -0.617695
 H         1.274227   -4.537750   -1.072830
 H        -1.008006   -3.615178   -0.746553
 H        -1.300511   -1.288881    0.092705
 H         4.198721    2.434391    1.482225
 H         4.387917   -1.474793   -2.230041
 H         5.989379   -3.175619   -3.160378
 H         7.884068   -3.950676   -1.705779
 H         8.090120   -3.004080    0.587501
 N         6.412092   -1.817343    0.449407
79
E_Cat4_b
 C         1.599627   -2.685242   -0.892862
 C         0.631565   -2.181456   -1.766256
 C        -0.012059   -3.025668   -2.661568
 C         0.291537   -4.393399   -2.708536
 C         1.271552   -4.884297   -1.843945
 C         1.923950   -4.039370   -0.946440
 C         2.295886   -1.812702    0.106728
 N         1.551845   -1.208778    1.053924
 C         2.261696   -0.541186    2.042703
 C         1.557590    0.053062    3.115272
 C         2.259517    0.753369    4.077025
 C         3.650360    0.863622    3.970363
 C         4.258530    0.256218    2.883708
 N         3.597668   -0.423571    1.936707
 C        -0.447183   -5.307035   -3.649970
 H         0.389933   -1.119334   -1.743492
 H        -0.760239   -2.622158   -3.340150
 H         1.530685   -5.939778   -1.872145
 H         2.688824   -4.437194   -0.283656
 H         3.278863   -2.192540    0.397930
 H         0.477736   -0.042843    3.170293
 H         1.731632    1.216466    4.906017
 H         4.237648    1.406023    4.702946
 H         5.338175    0.316127    2.755015
 H        -1.448710   -5.530286   -3.262298
 H         0.079376   -6.256562   -3.778349
 H        -0.575093   -4.844837   -4.633673
 O        -2.264631   -3.874016    1.360983
 C        -1.939832   -4.529586    0.134646
 H        -1.759416   -4.294179    2.076204
 H        -2.478996   -4.005570   -0.658884
 H        -0.863342   -4.485335   -0.066662
 H        -2.262639   -5.575823    0.154060
 N         3.069852    0.703623   -1.173577
 C         2.959763   -0.423698   -0.925861
 C         3.265905    2.123584   -1.363521
 C         4.131931    2.362226   -2.605103
 C         5.562054    1.860076   -2.405474
 C         6.192713    2.466719   -1.149715
 C         5.341115    2.175086    0.088255
 C         3.912093    2.687847   -0.090632
 H         2.265204    2.543247   -1.506580
 H         4.134987    3.445600   -2.774316
 H         3.661447    1.894510   -3.475710
 H         6.157392    2.104138   -3.291416
 H         5.556777    0.764704   -2.318863
 H         6.282701    3.554111   -1.279912
 H         7.205853    2.074515   -1.010546
 H         5.781874    2.634333    0.979784
 H         5.316874    1.091444    0.268245
 H         3.288800    2.443151    0.778003
 H         3.913019    3.778911   -0.199393
 C        -2.096967    1.270647    0.156671
 C        -3.360784    0.532215    0.171089
 C        -3.234531   -0.797252    0.614938
 I        -1.204680   -1.361190    1.040665
 C        -0.930119    0.615443    0.495930
 C        -4.630918    0.963512   -0.231374
 C        -5.715278    0.097139   -0.161160
 C        -5.561533   -1.206143    0.307498
 C        -4.305505   -1.669834    0.696531
 C         0.120802    1.523971    0.330572
 N        -0.362175    2.684478   -0.087601
 N        -1.702003    2.529405   -0.191873
 C        -2.470008    3.672429   -0.561010
 C        -4.317111    4.944441   -0.209285
 C        -3.926442    5.863997   -1.175391
 C        -2.732040    5.642532   -1.856759
 C        -1.979832    4.515215   -1.554855
 H        -4.768612    1.973077   -0.596400
 H        -6.692783    0.446273   -0.478291
 H        -6.416741   -1.872465    0.362760
 H        -4.166502   -2.686481    1.047765
 H         1.177974    1.401564    0.518399
 H        -5.242894    5.078891    0.344063
 H        -4.544651    6.729278   -1.387454
 H        -2.393054    6.333127   -2.622506
 H        -1.051612    4.286190   -2.065014
 N        -3.594283    3.864271    0.112112
73
F_Cat1
 C        0.822294    1.850336   -0.075484
 C        0.447507    1.894473    1.270340
 C       -0.376278    2.911834    1.731903
 C       -0.847157    3.907488    0.864128
 C       -0.460008    3.854466   -0.475848
 C        0.368255    2.834890   -0.946709
 C        1.625359    0.673452   -0.598955
 N        0.919414   -0.570234   -0.410192
 C        1.568683   -1.669177   -0.874705
 C        0.945781   -2.948838   -0.775730
 C        1.626643   -4.064042   -1.205493
 C        2.923578   -3.933136   -1.732639
 C        3.454184   -2.658636   -1.795828
 N        2.813390   -1.549383   -1.393819
 C       -1.747139    5.000995    1.376393
 H        0.793170    1.121737    1.954127
 H       -0.663378    2.937794    2.780707
 H       -0.815899    4.616286   -1.165248
 H        0.645875    2.800296   -1.997710
 H        1.939605    0.864141   -1.637311
 H       -0.051579   -3.025875   -0.352165
 H        1.161935   -5.043865   -1.128714
 H        3.491387   -4.791296   -2.073944
 H        4.455792   -2.501686   -2.195997
 H       -2.678818    4.586597    1.776622
 H       -2.002690    5.707981    0.582732
 H       -1.265466    5.557235    2.187664
 O       -2.223605    1.220810   -3.057298
 C       -2.853323    2.455989   -2.739609
 H       -2.337264    1.054974   -4.006158
 H       -2.831144    2.560601   -1.651420
 H       -2.319875    3.301404   -3.190047
 H       -3.896957    2.475088   -3.073329
 N        3.838491    0.505711    0.828617
 C        2.910316    0.601682    0.160184
 C        5.079580    0.253510    1.534178
 C        5.934369    1.524917    1.514835
 C        6.411780    1.866940    0.103302
 C        7.138376    0.682728   -0.538591
 C        6.251872   -0.565057   -0.558895
 C        5.773722   -0.929895    0.847124
 H        4.783519   -0.000858    2.554880
 H        6.794032    1.317874    2.163009
 H        5.374779    2.351556    1.963123
 H        7.067174    2.742591    0.148234
 H        5.550063    2.149459   -0.517429
 H        8.051684    0.467024    0.032646
 H        7.449130    0.939242   -1.556950
 H        6.794608   -1.415415   -0.985194
 H        5.380491   -0.388000   -1.205060
 H        5.098492   -1.791825    0.829033
 H        6.628613   -1.191535    1.481651
 C       -4.215154   -0.909373    0.754967
 C       -3.149395   -1.268405    1.704691
 C       -1.823979   -1.139091    1.279151
 I       -1.684089   -0.380616   -0.704213
 C       -3.810765   -0.457175   -0.503493
 C       -3.355886   -1.736167    3.008701
 C       -2.276132   -2.051746    3.824015
 C       -0.968719   -1.909802    3.358797
 C       -0.728534   -1.445143    2.066604
 C       -4.707874   -0.117173   -1.504088
 C       -6.070400   -0.216754   -1.229543
 C       -6.504565   -0.651475    0.023901
 C       -5.589461   -0.999323    1.009785
 H       -4.366515   -1.853446    3.386784
 H       -2.455654   -2.413059    4.831827
 H       -0.128876   -2.160278    3.999341
 H        0.275429   -1.316282    1.675282
 H       -4.353503    0.211173   -2.475587
 H       -6.792581    0.043839   -1.997381
 H       -7.567538   -0.725128    0.231926
 H       -5.946749   -1.344597    1.975150
83
F_Cat2_a
 C         2.049117    1.926164   -0.116214
 C         1.528627    1.938803    1.180491
 C         0.709740    2.981633    1.592642
 C         0.388056    4.032772    0.722673
 C         0.922764    4.012484   -0.566467
 C         1.749357    2.969540   -0.985639
 C         2.827451    0.723139   -0.615890
 N         2.000620   -0.457806   -0.659465
 C         2.623403   -1.575062   -1.120121
 C         1.896017   -2.796880   -1.227217
 C         2.543391   -3.928973   -1.665589
 C         3.908490   -3.871696   -1.995410
 C         4.541851   -2.651351   -1.855602
 N         3.938267   -1.527527   -1.436709
 C        -0.504352    5.155166    1.182849
 H         1.751361    1.120678    1.863077
 H         0.307602    2.982847    2.603141
 H         0.688467    4.820576   -1.255207
 H         2.146232    2.961868   -1.997978
 H         3.318759    0.963783   -1.572051
 H         0.844986   -2.818648   -0.954022
 H         1.997931   -4.865626   -1.749317
 H         4.450935   -4.744835   -2.340004
 H         5.601141   -2.553556   -2.092271
 H        -1.448161    4.768116    1.580919
 H        -0.734037    5.841205    0.363315
 H        -0.026524    5.730211    1.983735
 O        -1.422513    1.363823   -3.313850
 C        -1.590367    2.737474   -2.981683
 H        -1.069807    1.305606   -4.215398
 H        -1.877628    2.779330   -1.927234
 H        -0.661249    3.301118   -3.120926
 H        -2.383546    3.197231   -3.582624
 N         4.780444    0.262682    1.099500
 C         3.968096    0.476844    0.317735
 C         5.877553   -0.124077    1.964625
 C         6.839454    1.059897    2.113927
 C         7.554797    1.383753    0.801943
 C         8.252792    0.147767    0.230865
 C         7.262336   -1.002078    0.033017
 C         6.551500   -1.352844    1.340850
 H         5.413419   -0.371299    2.922711
 H         7.568404    0.758203    2.875018
 H         6.297253    1.927847    2.501754
 H         8.276626    2.188105    0.976118
 H         6.827948    1.765033    0.071313
 H         9.044178   -0.172457    0.922422
 H         8.737639    0.394766   -0.719647
 H         7.775539   -1.892151   -0.346019
 H         6.515694   -0.718493   -0.722021
 H         5.808227   -2.143427    1.193938
 H         7.276326   -1.711965    2.080791
 C        -3.088718   -0.527375    0.334859
 C        -2.139936   -1.066751    1.299034
 C        -0.795226   -0.986152    0.897473
 I        -0.535478   -0.065062   -1.024277
 C        -2.633699    0.019584   -0.849949
 C        -2.409477   -1.633655    2.550845
 C        -1.367472   -2.103367    3.343000
 C        -0.046825   -2.015651    2.908739
 C         0.252922   -1.448133    1.669467
 C        -3.775916    0.447428   -1.534769
 N        -4.864084    0.173622   -0.815687
 N        -4.438978   -0.417333    0.311902
 C        -5.384415   -0.864129    1.347700
 C        -6.817966   -0.690934    0.921645
 C        -7.468279   -1.711013    0.225062
 C        -8.793162   -1.555979   -0.174099
 C        -9.476287   -0.377298    0.121738
 C        -8.831421    0.644138    0.817650
 C        -7.506213    0.486920    1.216137
 H        -3.429118   -1.706676    2.911147
 H        -1.591304   -2.542086    4.310330
 H         0.760166   -2.385803    3.533354
 H         1.273185   -1.357802    1.311256
 H        -3.868273    0.926656   -2.499038
 H        -5.180526   -0.291121    2.257572
 H        -5.175667   -1.919238    1.546174
 H        -6.931438   -2.628763   -0.003293
 H        -9.293600   -2.355866   -0.711929
 H       -10.510851   -0.256411   -0.186314
 H        -9.361951    1.562377    1.052206
 H        -6.999722    1.282263    1.757792
83
F_Cat2_b
 C         -1.798328   -1.483850    1.330904
 C         -0.982385   -0.705203    2.156267
 C         -0.273977   -1.297365    3.193658
 C         -0.361181   -2.676031    3.432094
 C         -1.186195   -3.440173    2.604677
 C         -1.902780   -2.851375    1.562723
 C         -2.466937   -0.871361    0.114524
 N         -1.495496   -0.386443   -0.836936
 C         -2.031464    0.125628   -1.977182
 C         -1.172610    0.606059   -3.009590
 C         -1.725076    1.153824   -4.144084
 C         -3.122388    1.239915   -4.272585
 C         -3.883332    0.757337   -3.224940
 N         -3.375959    0.209557   -2.109038
 C          0.407586   -3.303792    4.564723
 H         -0.886769    0.363810    1.974006
 H          0.360314   -0.684378    3.829861
 H         -1.269722   -4.510884    2.774897
 H         -2.532012   -3.462898    0.920202
 H         -3.198486   -1.579643   -0.305100
 H         -0.095937    0.545536   -2.880717
 H         -1.077600    1.524859   -4.934632
 H         -3.590484    1.670378   -5.150537
 H         -4.971333    0.804855   -3.269975
 H          1.471639   -3.051838    4.506666
 H          0.311944   -4.392742    4.553060
 H          0.042179   -2.941386    5.532047
 O          0.524819   -4.449572   -1.394085
 C          0.475862   -5.272918   -0.234375
 H          0.000797   -4.866219   -2.096183
 H          1.019467   -4.749014    0.556400
 H         -0.555696   -5.442718    0.093865
 H          0.959401   -6.240013   -0.413631
 N         -3.850657    1.233074    0.898053
 C         -3.300112    0.286071    0.555880
 C         -4.641714    2.418509    1.163824
 C         -5.609476    2.126082    2.314771
 C         -6.671107    1.100146    1.917374
 C         -7.408366    1.530463    0.647097
 C         -6.432050    1.765092   -0.508058
 C         -5.367902    2.797398   -0.133371
 H         -3.919368    3.187264    1.449288
 H         -6.084763    3.083558    2.557902
 H         -5.046469    1.804637    3.196230
 H         -7.375296    0.971666    2.745604
 H         -6.195119    0.123301    1.753342
 H         -7.957929    2.460360    0.848093
 H         -8.148514    0.773605    0.366137
 H         -6.966560    2.107935   -1.400076
 H         -5.943698    0.817414   -0.775945
 H         -4.636857    2.931251   -0.937513
 H         -5.836092    3.770767    0.054790
 C          2.829907    0.217258   -0.158310
 C          3.626826   -0.991765   -0.340450
 C          2.867800   -2.109772   -0.730845
 I          0.747295   -1.689428   -0.887838
 C          1.459646    0.176552   -0.334937
 C          5.006202   -1.153191   -0.165832
 C          5.592572   -2.393370   -0.395625
 C          4.821669   -3.482431   -0.797606
 C          3.443046   -3.346649   -0.966166
 C          0.984090    1.466370   -0.094523
 N          2.007634    2.260753    0.214540
 N          3.115222    1.500719    0.167800
 C          4.444230    2.068401    0.447435
 C          4.407466    3.567938    0.578900
 C          4.349383    4.166175    1.837375
 C          4.320836    5.554498    1.955239
 C          4.348404    6.351530    0.812847
 C          4.406670    5.757815   -0.447992
 C          4.437577    4.371427   -0.563392
 H          5.624003   -0.321135    0.152110
 H          6.663085   -2.509049   -0.257820
 H          5.290341   -4.445246   -0.976817
 H          2.833511   -4.188623   -1.277161
 H         -0.026546    1.846463   -0.132040
 H          5.096781    1.781608   -0.382052
 H          4.823003    1.609006    1.365521
 H          4.328941    3.541848    2.727274
 H          4.277842    6.012662    2.939044
 H          4.328220    7.433650    0.903921
 H          4.431761    6.375583   -1.340888
 H          4.487262    3.904975   -1.544711
80
F_Cat3_a
 C     -1.723315    1.934791   -0.193462
 C     -1.115938    1.750150   -1.437812
 C     -0.241971    2.707730   -1.935799
 C      0.052607    3.865272   -1.202107
 C     -0.570325    4.041213    0.035061
 C     -1.455941    3.087367    0.537245
 C     -2.549619    0.822486    0.423363
 N     -1.736539   -0.338926    0.697586
 C     -2.394633   -1.375884    1.283459
 C     -1.685637   -2.570856    1.601144
 C     -2.365798   -3.626569    2.163311
 C     -3.745236   -3.519332    2.409760
 C     -4.358664   -2.329799    2.064272
 N     -3.722485   -1.278493    1.522780
 C      1.015089    4.888254   -1.743845
 H     -1.318564    0.847818   -2.012320
 H      0.225648    2.556931   -2.906045
 H     -0.357641    4.934943    0.616652
 H     -1.924570    3.233187    1.507607
 H     -3.103845    1.203123    1.295345
 H     -0.623436   -2.634394    1.383461
 H     -1.834222   -4.543014    2.406537
 H     -4.312192   -4.332432    2.848805
 H     -5.427763   -2.195148    2.227799
 H      2.011608    4.454582   -1.878376
 H      1.103621    5.742988   -1.068940
 H      0.686195    5.255668   -2.721882
 O      1.392379    1.762627    3.477524
 C      1.483447    3.113075    3.035045
 H      0.792780    1.728984    4.239482
 H      2.037204    3.105618    2.091946
 H      0.492791    3.548120    2.863893
 H      2.027165    3.729371    3.760174
 N     -4.360693    0.040581   -1.327658
 C     -3.617060    0.418098   -0.539382
 C     -5.373959   -0.537252   -2.188873
 C     -6.313119    0.570402   -2.675963
 C     -7.148999    1.152322   -1.535753
 C     -7.902627    0.052893   -0.783030
 C     -6.941588   -1.014767   -0.254856
 C     -6.107303   -1.618732   -1.384978
 H     -4.822886   -0.975155   -3.024905
 H     -6.967438    0.102743   -3.420810
 H     -5.734474    1.345837   -3.187228
 H     -7.849089    1.888669   -1.943293
 H     -6.493824    1.692072   -0.837853
 H     -8.626887   -0.416905   -1.462583
 H     -8.473184    0.487885    0.044437
 H     -7.493666   -1.814675    0.249488
 H     -6.271201   -0.570586    0.494182
 H     -5.383489   -2.347563   -1.005046
 H     -6.757617   -2.137770   -2.099044
 C      3.422721   -0.394356    0.212548
 C      2.580953   -1.092309   -0.753497
 C      1.202736   -0.992202   -0.498946
 I      0.739401    0.131312    1.271539
 C      2.844729    0.228978    1.299473
 C      2.982757   -1.857103   -1.855608
 C      2.031814   -2.466785   -2.665690
 C      0.671852   -2.328246   -2.396484
 C      0.242624   -1.585978   -1.296007
 C      3.903625    0.740407    2.061963
 N      5.063440    0.456023    1.479125
 N      4.765254   -0.229493    0.354713
 C      5.828235   -0.610675   -0.518717
 C      5.820235   -0.177734   -1.842427
 C      6.870629   -0.544163   -2.679659
 C      7.922917   -1.314178   -2.186893
 C      7.925979   -1.724011   -0.854368
 C      6.873630   -1.377109   -0.011998
 H      4.037172   -1.982710   -2.074391
 H      2.357804   -3.057141   -3.516175
 H     -0.063996   -2.803014   -3.038081
 H     -0.809817   -1.463723   -1.059409
 H      3.880582    1.297608    2.987607
 H      5.002058    0.439154   -2.204179
 H      6.871283   -0.214289   -3.713893
 H      8.744239   -1.591374   -2.840547
 H      8.745836   -2.322279   -0.469058
 H      6.854612   -1.693953    1.026125
80
F_Cat3_b
 C           1.712710    1.479648    1.148330
 C           0.947675    0.746604    2.059605
 C           0.196815    1.403722    3.025274
 C           0.192519    2.803270    3.107169
 C           0.972265    3.521951    2.199531
 C           1.730347    2.867991    1.228168
 C           2.427033    0.778908    0.006874
 N           1.502925    0.080208   -0.854309
 C           2.085384   -0.542991   -1.913611
 C           1.276553   -1.244871   -2.855640
 C           1.879186   -1.902652   -3.902694
 C           3.279012   -1.881585   -4.031316
 C           3.990465   -1.183330   -3.074516
 N           3.432250   -0.524380   -2.046257
 C          -0.619650    3.503546    4.164365
 H           0.923804   -0.339927    1.998849
 H          -0.400430    0.826169    3.727252
 H           0.984277    4.608207    2.247801
 H           2.322521    3.443174    0.520372
 H           3.081974    1.494271   -0.516257
 H           0.198313   -1.262990   -2.726508
 H           1.270742   -2.443505   -4.623216
 H           3.786955   -2.392464   -4.841360
 H           5.078408   -1.139011   -3.123948
 H          -1.643505    3.117419    4.195606
 H          -0.662539    4.580501    3.981428
 H          -0.183342    3.347434    5.157569
 O          -0.910580    3.851879   -1.915719
 C          -0.835115    4.726863   -0.795665
 H          -0.411766    4.241211   -2.651109
 H          -1.304174    4.210671    0.046486
 H           0.203892    4.959294   -0.538755
 H          -1.376584    5.660720   -0.985234
 N           4.044278   -1.020855    1.058263
 C           3.381548   -0.212174    0.585197
 C           4.990569   -2.033728    1.482481
 C           5.898855   -1.442732    2.565551
 C           6.801737   -0.340994    2.009521
 C           7.601445   -0.834957    0.801481
 C           6.676798   -1.375116   -0.292415
 C           5.774799   -2.487148    0.244262
 H           4.381631   -2.847475    1.884009
 H           6.506350   -2.276862    2.935613
 H           5.290121   -1.082288    3.400422
 H           7.474824    0.004942    2.800699
 H           6.189552    0.523279    1.716251
 H           8.282794   -1.634648    1.123378
 H           8.222113   -0.024745    0.404335
 H           7.261356   -1.762092   -1.133553
 H           6.055596   -0.558680   -0.687296
 H           5.077875   -2.843491   -0.521414
 H           6.380390   -3.342678    0.565763
 C          -2.745033   -0.807345   -0.066437
 C          -3.644797    0.305447   -0.361036
 C          -2.991754    1.423127   -0.909671
 I          -0.845035    1.165733   -1.069942
 C          -1.387368   -0.665205   -0.268681
 C          -5.023537    0.385228   -0.133104
 C          -5.713921    1.543325   -0.472306
 C          -5.049011    2.630047   -1.037640
 C          -3.672053    2.578647   -1.256172
 C          -0.783192   -1.853096    0.155246
 N          -1.716517   -2.691662    0.591155
 N          -2.901128   -2.054143    0.451654
 C          -4.098846   -2.758264    0.782160
 C          -5.091953   -2.918363   -0.180916
 C          -6.246167   -3.623227    0.150126
 C          -6.387688   -4.178490    1.420915
 C          -5.375730   -4.026385    2.367775
 C          -4.224648   -3.309643    2.054260
 H          -5.555093   -0.446560    0.315500
 H          -6.782818    1.596515   -0.290920
 H          -5.599615    3.527076   -1.303935
 H          -3.144373    3.422983   -1.687761
 H           0.261549   -2.128996    0.156781
 H          -4.956943   -2.497280   -1.173464
 H          -7.027404   -3.749946   -0.592712
 H          -7.285406   -4.734832    1.672328
 H          -5.484116   -4.460852    3.356676
 H          -3.429610   -3.173749    2.780641
79
F_Cat4_a
 C             -1.728500    1.855436   -0.075678
 C             -1.137207    1.804358   -1.340637
 C             -0.305942    2.833178   -1.762581
 C             -0.042785    3.932814   -0.933646
 C             -0.647351    3.974888    0.323799
 C             -1.488037    2.946880    0.751660
 C             -2.520199    0.666117    0.437467
 N             -1.700722   -0.521589    0.493976
 C             -2.336787   -1.631826    0.958281
 C             -1.613343   -2.850620    1.106193
 C             -2.274943   -3.976393    1.540325
 C             -3.649053   -3.913488    1.827634
 C             -4.276553   -2.694368    1.654748
 N             -3.658251   -1.576914    1.240016
 C              0.857875    5.042982   -1.406417
 H             -1.317386    0.947578   -1.987303
 H              0.152547    2.785728   -2.747670
 H             -0.455440    4.819652    0.981044
 H             -1.939989    2.987457    1.739916
 H             -3.010663    0.922304    1.390392
 H             -0.554441   -2.876994    0.865672
 H             -1.733397   -4.912038    1.654404
 H             -4.202580   -4.781533    2.167412
 H             -5.341728   -2.591455    1.860326
 H              1.803412    4.646625   -1.790316
 H              1.081761    5.744234   -0.598251
 H              0.387248    5.604940   -2.220989
 O              1.250274    1.381019    3.599468
 C              1.419085    2.764412    3.309422
 H              0.709005    1.296861    4.399956
 H              1.916723    2.830713    2.337589
 H              0.456460    3.284452    3.255166
 H              2.048507    3.252614    4.062517
 N             -4.481322    0.240795   -1.274848
 C             -3.661968    0.427428   -0.493419
 C             -5.591549   -0.116399   -2.135806
 C             -6.529410    1.088391   -2.270578
 C             -7.229965    1.418167   -0.952098
 C             -7.950263    0.193377   -0.384767
 C             -6.983887   -0.979105   -0.202357
 C             -6.287639   -1.335100   -1.516632
 H             -5.138829   -0.366178   -3.098627
 H             -7.269300    0.807246   -3.029073
 H             -5.971797    1.947575   -2.656040
 H             -7.936052    2.238331   -1.117001
 H             -6.491193    1.780005   -0.223478
 H             -8.753729   -0.104256   -1.072558
 H             -8.422531    0.443880    0.571169
 H             -7.514320   -1.860829    0.172515
 H             -6.227166   -0.718029    0.550740
 H             -5.559911   -2.141663   -1.378773
 H             -7.023561   -1.674268   -2.255099
 C              3.463458   -0.388478    0.196712
 C              2.679264   -1.003606   -0.870049
 C              1.289940   -0.968932   -0.660898
 I              0.725433   -0.062600    1.202045
 C              2.825030    0.096737    1.318097
 C              3.141563   -1.639051   -2.029033
 C              2.239135   -2.181735   -2.936771
 C              0.866738   -2.105692   -2.709465
 C              0.376849   -1.497329   -1.553658
 C              3.837534    0.552967    2.175680
 N              5.026914    0.366061    1.618264
 N              4.795506   -0.201422    0.414529
 C              5.910341   -0.440021   -0.447778
 C              5.917400    0.109032   -1.725804
 C              7.028257   -0.143346   -2.523842
 C              8.072364   -0.900564   -2.002426
 C              7.960880   -1.376408   -0.699184
 H              4.205877   -1.721455   -2.218358
 H              2.615039   -2.670543   -3.830042
 H              0.168423   -2.527350   -3.425500
 H             -0.686106   -1.432449   -1.344352
 H              3.759442    1.002696    3.155451
 H              5.084920    0.714388   -2.070467
 H              7.080722    0.259892   -3.530214
 H              8.959999   -1.117041   -2.586611
 H              8.760950   -1.962649   -0.254729
 N              6.893153   -1.160791    0.074934
79
F_Cat4_b
 C             1.691269    1.460022    1.098870
 C             0.987187    0.782368    2.098132
 C             0.269526    1.495496    3.048841
 C             0.238157    2.897043    3.027581
 C             0.954204    3.560596    2.029867
 C             1.676510    2.850443    1.070279
 C             2.389035    0.679352   -0.000930
 N             1.474064   -0.197152   -0.696302
 C             2.043033   -0.904100   -1.713188
 C             1.234621   -1.762012   -2.514163
 C             1.823020   -2.497032   -3.517504
 C             3.207964   -2.399755   -3.736528
 C             3.920351   -1.548731   -2.913046
 N             3.373710   -0.810468   -1.933807
 C            -0.543024    3.655962    4.067575
 H             0.992166   -0.305533    2.119998
 H            -0.278022    0.961752    3.822261
 H             0.942567    4.647348    1.996070
 H             2.212446    3.382208    0.287543
 H             2.942472    1.370973   -0.656510
 H             0.169037   -1.832003   -2.314664
 H             1.214751   -3.154388   -4.133527
 H             3.705140   -2.965680   -4.516163
 H             4.997386   -1.438140   -3.037638
 H            -1.579164    3.304909    4.114001
 H            -0.553077    4.727658    3.852107
 H            -0.107845    3.514179    5.063176
 O            -0.519079    3.676490   -1.936940
 C            -0.948129    4.562992   -0.909863
 H            -0.433806    4.177891   -2.762912
 H            -1.169793    3.954233   -0.028903
 H            -0.163547    5.284920   -0.654706
 H            -1.853913    5.107680   -1.198517
 N             4.212675   -0.833109    1.155375
 C             3.459022   -0.149443    0.624980
 C             5.242179   -1.722657    1.653930
 C             6.237147   -0.912351    2.490716
 C             7.033824    0.070540    1.631765
 C             7.718821   -0.642194    0.463253
 C             6.702554   -1.400787   -0.393993
 C             5.904292   -2.398367    0.446379
 H             4.715717   -2.452529    2.273978
 H             6.913099   -1.645431    2.946021
 H             5.708044   -0.402743    3.301658
 H             7.773235    0.577632    2.260011
 H             6.362263    0.849270    1.243635
 H             8.459466   -1.351584    0.857719
 H             8.263875    0.082062   -0.151530
 H             7.206669   -1.936873   -1.204953
 H             6.012100   -0.687027   -0.865104
 H             5.141553   -2.906948   -0.152654
 H             6.571083   -3.166144    0.856366
 C            -2.869825   -0.754238   -0.031637
 C            -3.673654    0.358462   -0.543091
 C            -2.905570    1.342215   -1.190158
 I            -0.780273    0.953647   -1.152522
 C            -1.496349   -0.719337   -0.166338
 C            -5.054952    0.565188   -0.439827
 C            -5.629167    1.702788   -0.995971
 C            -4.849742    2.644603   -1.665979
 C            -3.470304    2.468486   -1.763972
 C            -0.982713   -1.851266    0.476288
 N            -1.981651   -2.560873    0.980162
 N            -3.120006   -1.896721    0.670615
 C            -4.358835   -2.503971    1.028888
 C            -6.472839   -3.059399    0.416885
 C            -6.706014   -3.701838    1.627252
 C            -5.683533   -3.725695    2.572912
 C            -4.475398   -3.107475    2.278282
 H            -5.678179   -0.160515    0.066831
 H            -6.700976    1.851473   -0.908686
 H            -5.311887    3.521903   -2.108259
 H            -2.846461    3.195587   -2.273891
 H             0.042918   -2.175073    0.579885
 H            -7.244666   -3.016550   -0.347341
 H            -7.665316   -4.169349    1.820084
 H            -5.826597   -4.210469    3.533548
 H            -3.651082   -3.081829    2.981418
 N            -5.308872   -2.476469    0.106802
6
MeOH
 O               -0.748181    0.124249    0.000001
 C                0.664015   -0.019392    0.000001
 H               -1.131998   -0.765540   -0.000006
 H                1.090974    0.986360   -0.000115
 H                1.021204   -0.549138    0.891814
 H                1.021182   -0.549323   -0.891710













































