DUPC molecules in water
    1DUPC   NC3    1   1.725   1.190   5.114
    1DUPC   PO4    2   1.258   1.102   5.026
    1DUPC   GL1    3   1.093   1.197   4.585
    1DUPC   GL2    4   1.364   1.229   4.316
    1DUPC   C1A    5   0.867   1.123   4.152
    1DUPC   D2A    6   0.677   1.200   3.713
    1DUPC   D3A    7   0.543   0.836   3.473
    1DUPC   C4A    8   0.851   0.566   3.256
    1DUPC   C1B    9   1.706   1.109   4.005
    1DUPC   D2B   10   1.765   0.765   3.706
    1DUPC   D3B   11   1.504   1.060   3.469
    1DUPC   C4B   12   1.455   1.101   2.991
    2DUPC   NC3   13   1.803   2.055   1.541
    2DUPC   PO4   14   2.211   2.293   1.502
    2DUPC   GL1   15   2.396   2.317   1.883
    2DUPC   GL2   16   2.670   2.095   1.930
    2DUPC   C1A   17   2.175   2.508   2.239
    2DUPC   D2A   18   2.194   2.726   2.620
    2DUPC   D3A   19   2.207   2.705   3.077
    2DUPC   C4A   20   2.120   3.107   3.332
    2DUPC   C1B   21   2.661   1.980   2.364
    2DUPC   D2B   22   2.732   1.882   2.797
    2DUPC   D3B   23   2.400   2.068   3.097
    2DUPC   C4B   24   1.973   1.855   3.067
    3DUPC   NC3   25   0.376   1.905   5.439
    3DUPC   PO4   26   0.392   1.497   5.264
    3DUPC   GL1   27   0.385   1.347   4.834
    3DUPC   GL2   28   0.621   1.417   4.590
    3DUPC   C1A   29   0.186   1.135   4.486
    3DUPC   D2A   30   0.380   0.994   4.098
    3DUPC   D3A   31   0.263   0.600   3.874
    3DUPC   C4A   32   0.493   0.325   3.587
    3DUPC   C1B   33   0.475   1.492   4.179
    3DUPC   D2B   34   0.290   1.545   3.786
    3DUPC   D3B   35   0.329   1.565   3.358
    3DUPC   C4B   36   0.750   1.690   3.259
    4DUPC   NC3   37   2.839   2.430   1.579
    4DUPC   PO4   38   3.118   2.014   1.678
    4DUPC   GL1   39   0.092   2.027   2.020
    4DUPC   GL2   40   0.212   1.707   2.146
    4DUPC   C1A   41   3.132   2.262   2.325
    4DUPC   D2A   42   3.040   2.291   2.765
    4DUPC   D3A   43   2.900   2.224   3.163
    4DUPC   C4A   44   0.074   2.201   3.332
    4DUPC   C1B   45   0.196   1.301   2.365
    4DUPC   D2B   46   0.532   1.055   2.606
    4DUPC   D3B   47   0.926   0.909   2.870
    4DUPC   C4B   48   1.016   1.040   3.328
    5DUPC   NC3   49   2.863   2.271   5.265
    5DUPC   PO4   50   3.077   1.942   5.523
    5DUPC   GL1   51   3.241   1.951   5.097
    5DUPC   GL2   52   3.232   1.622   4.961
    5DUPC   C1A   53   0.107   2.132   4.695
    5DUPC   D2A   54   0.172   2.270   4.256
    5DUPC   D3A   55   0.413   2.017   3.943
    5DUPC   C4A   56   0.546   2.115   3.499
    5DUPC   C1B   57   0.043   1.644   4.483
    5DUPC   D2B   58   3.181   1.832   4.046
    5DUPC   D3B   59   3.149   1.815   3.606
    5DUPC   C4B   60   3.092   1.416   3.472
    6DUPC   NC3   61   2.850   1.224   1.512
    6DUPC   PO4   62   2.466   1.518   1.483
    6DUPC   GL1   63   2.248   1.820   1.756
    6DUPC   GL2   64   2.426   1.637   2.013
    6DUPC   C1A   65   2.132   1.992   2.193
    6DUPC   D2A   66   2.228   1.851   2.635
    6DUPC   D3A   67   2.403   1.554   2.996
    6DUPC   C4A   68   2.706   1.762   3.352
    6DUPC   C1B   69   2.491   1.466   2.441
    6DUPC   D2B   70   2.766   1.173   2.623
    6DUPC   D3B   71   2.563   1.050   3.021
    6DUPC   C4B   72   2.557   1.267   3.420
    7DUPC   NC3   73   2.334   2.477   5.306
    7DUPC   PO4   74   2.356   2.850   5.024
    7DUPC   GL1   75   2.326   2.585   4.690
    7DUPC   GL2   76   2.464   2.745   4.404
    7DUPC   C1A   77   2.439   2.172   4.438
    7DUPC   D2A   78   2.608   1.965   4.017
    7DUPC   D3A   79   2.298   1.599   3.953
    7DUPC   C4A   80   1.892   1.555   4.123
    7DUPC   C1B   81   2.435   3.205   4.280
    7DUPC   D2B   82   2.352   0.412   4.324
    7DUPC   D3B   83   2.637   0.792   4.230
    7DUPC   C4B   84   2.444   1.094   3.900
    8DUPC   NC3   85   2.089   3.060   1.851
    8DUPC   PO4   86   2.028   0.274   1.944
    8DUPC   GL1   87   1.709   0.074   2.152
    8DUPC   GL2   88   1.789   0.225   2.482
    8DUPC   C1A   89   1.329   3.073   2.295
    8DUPC   D2A   90   1.261   2.697   2.576
    8DUPC   D3A   91   1.142   2.378   2.852
    8DUPC   C4A   92   0.906   2.437   3.234
    8DUPC   C1B   93   1.981   0.349   2.903
    8DUPC   D2B   94   2.294   0.626   3.053
    8DUPC   D3B   95   2.272   0.798   3.482
    8DUPC   C4B   96   2.461   0.571   3.813
   73DUPC   NC3  161   0.455   0.764   5.629
   73DUPC   PO4  162   0.575   0.999   5.244
   73DUPC   GL1  163   0.417   0.851   4.896
   73DUPC   GL2  164   0.088   0.936   4.957
   73DUPC   C1A  165   0.630   0.899   4.536
   73DUPC   D2A  166   0.687   0.608   4.202
   73DUPC   D3A  167   0.906   0.206   4.106
   73DUPC   C4A  168   0.988   3.125   4.403
   73DUPC   C1B  169   3.078   0.761   4.597
   73DUPC   D2B  170   3.147   0.801   4.159
   73DUPC   D3B  171   2.970   0.529   3.840
   73DUPC   C4B  172   3.000   0.230   3.464
   74DUPC   NC3  173   2.437   0.543   1.800
   74DUPC   PO4  174   2.894   0.758   1.766
   74DUPC   GL1  175   3.027   1.051   2.177
   74DUPC   GL2  176   3.176   0.892   2.516
   74DUPC   C1A  177   3.005   1.545   2.379
   74DUPC   D2A  178   0.036   1.861   2.617
   74DUPC   D3A  179   3.148   1.784   3.067
   74DUPC   C4A  180   2.904   1.425   3.019
   74DUPC   C1B  181   3.007   0.793   2.959
   74DUPC   D2B  182   2.762   0.719   3.371
   74DUPC   D3B  183   2.900   1.016   3.731
   74DUPC   C4B  184   2.776   1.491   3.851
   75DUPC   NC3  185   0.850   1.424   5.048
   75DUPC   PO4  186   0.917   1.665   5.467
   75DUPC   GL1  187   0.797   1.966   5.119
   75DUPC   GL2  188   0.497   1.851   4.919
   75DUPC   C1A  189   1.026   2.360   4.930
   75DUPC   D2A  190   1.252   2.813   4.893
   75DUPC   D3A  191   1.480   3.020   4.502
   75DUPC   C4A  192   1.330   3.131   4.022
   75DUPC   C1B  193   0.510   1.914   4.474
   75DUPC   D2B  194   0.751   2.209   4.271
   75DUPC   D3B  195   1.050   2.075   4.011
   75DUPC   C4B  196   1.064   2.028   3.525
   76DUPC   NC3  197   0.146   0.766   1.626
   76DUPC   PO4  198   0.416   1.135   1.710
   76DUPC   GL1  199   0.322   0.889   2.116
   76DUPC   GL2  200   0.436   0.596   2.016
   76DUPC   C1A  201   0.358   0.591   2.513
   76DUPC   D2A  202   0.437   0.170   2.725
   76DUPC   D3A  203   0.649   0.130   3.136
   76DUPC   C4A  204   1.116   0.141   3.092
   76DUPC   C1B  205   0.494   0.206   2.218
   76DUPC   D2B  206   0.865   0.059   2.406
   76DUPC   D3B  207   0.875   3.077   2.767
   76DUPC   C4B  208   0.471   2.942   2.962
   77DUPC   NC3  209   0.122   2.855   5.371
   77DUPC   PO4  210   0.279   0.046   5.333
   77DUPC   GL1  211   0.126   3.134   4.915
   77DUPC   GL2  212   0.276   2.861   4.828
   77DUPC   C1A  213   0.056   3.189   4.432
   77DUPC   D2A  214   3.201   0.081   3.969
   77DUPC   D3A  215   3.040   2.999   3.715
   77DUPC   C4A  216   2.679   3.050   3.423
   77DUPC   C1B  217   0.500   2.548   4.568
   77DUPC   D2B  218   0.950   2.621   4.497
   77DUPC   D3B  219   1.175   2.561   4.139
   77DUPC   C4B  220   1.614   2.718   4.104
   78DUPC   NC3  221   2.032   1.344   1.706
   78DUPC   PO4  222   1.650   1.623   1.769
   78DUPC   GL1  223   1.657   1.657   2.247
   78DUPC   GL2  224   1.999   1.506   2.283
   78DUPC   C1A  225   1.494   1.646   2.736
   78DUPC   D2A  226   1.143   1.882   2.988
   78DUPC   D3A  227   0.759   2.044   2.794
   78DUPC   C4A  228   0.378   1.931   2.999
   78DUPC   C1B  229   2.142   1.044   2.381
   78DUPC   D2B  230   2.221   0.557   2.327
   78DUPC   D3B  231   2.390   0.262   2.639
   78DUPC   C4B  232   2.737   0.347   2.964
   79DUPC   NC3  233   0.529   0.473   5.209
   79DUPC   PO4  234   0.057   0.572   5.336
   79DUPC   GL1  235   0.118   0.416   4.908
   79DUPC   GL2  236   3.075   0.271   4.756
   79DUPC   C1A  237   0.248   0.489   4.467
   79DUPC   D2A  238   0.405   0.197   4.136
   79DUPC   D3A  239   0.437   3.098   3.824
   79DUPC   C4A  240   0.873   2.957   3.879
   79DUPC   C1B  241   2.867   0.276   4.314
   79DUPC   D2B  242   2.694   0.114   3.873
   79DUPC   D3B  243   2.241   0.061   3.804
   79DUPC   C4B  244   2.005   0.403   3.958
   80DUPC   NC3  245   2.869   0.312   1.459
   80DUPC   PO4  246   2.512   0.048   1.658
   80DUPC   GL1  247   2.476   0.106   2.147
   80DUPC   GL2  248   2.177   3.160   2.347
   80DUPC   C1A  249   2.855   0.164   2.476
   80DUPC   D2A  250   3.186   0.376   2.704
   80DUPC   D3A  251   0.141   0.285   3.124
   80DUPC   C4A  252   0.148   3.107   3.340
   80DUPC   C1B  253   1.953   3.110   2.814
   80DUPC   D2B  254   1.671   0.070   3.188
   80DUPC   D3B  255   1.344   3.137   3.450
   80DUPC   C4B  256   1.000   0.148   3.600
  145DUPC   NC3  321   3.007   3.242   5.282
  145DUPC   PO4  322   2.758   2.765   5.374
  145DUPC   GL1  323   2.980   2.790   5.008
  145DUPC   GL2  324   3.214   2.505   5.008
  145DUPC   C1A  325   2.853   3.032   4.636
  145DUPC   D2A  326   2.879   2.980   4.198
  145DUPC   D3A  327   2.558   2.869   3.890
  145DUPC   C4A  328   2.122   2.870   4.042
  145DUPC   C1B  329   0.415   2.384   5.027
  145DUPC   D2B  330   0.726   2.671   5.190
  145DUPC   D3B  331   0.770   2.953   4.842
  145DUPC   C4B  332   1.071   0.085   4.868
  146DUPC   NC3  333   1.396   0.273   1.320
  146DUPC   PO4  334   1.719   0.024   1.576
  146DUPC   GL1  335   1.422   3.065   1.776
  146DUPC   GL2  336   1.624   2.834   1.942
  146DUPC   C1A  337   1.055   0.055   1.938
  146DUPC   D2A  338   0.933   0.449   2.070
  146DUPC   D3A  339   0.852   0.670   2.416
  146DUPC   C4A  340   0.852   0.430   2.767
  146DUPC   C1B  341   1.752   2.826   2.393
  146DUPC   D2B  342   1.710   2.663   2.819
  146DUPC   D3B  343   1.697   2.773   3.238
  146DUPC   C4B  344   1.415   2.424   3.290
  147DUPC   NC3  345   2.244   1.614   5.442
  147DUPC   PO4  346   2.471   1.980   5.348
  147DUPC   GL1  347   2.484   2.169   4.937
  147DUPC   GL2  348   2.118   2.148   4.900
  147DUPC   C1A  349   2.805   2.459   4.661
  147DUPC   D2A  350   3.191   2.659   4.509
  147DUPC   D3A  351   0.080   2.782   4.089
  147DUPC   C4A  352   0.116   2.442   3.781
  147DUPC   C1B  353   1.771   2.117   4.585
  147DUPC   D2B  354   1.589   2.193   4.167
  147DUPC   D3B  355   1.439   2.285   3.764
  147DUPC   C4B  356   1.299   2.713   3.681
  148DUPC   NC3  357   1.044   2.764   1.595
  148DUPC   PO4  358   1.390   2.435   1.656
  148DUPC   GL1  359   1.185   2.553   2.022
  148DUPC   GL2  360   1.435   2.428   2.192
  148DUPC   C1A  361   0.890   2.797   2.277
  148DUPC   D2A  362   0.721   2.603   2.689
  148DUPC   D3A  363   0.450   2.426   3.040
  148DUPC   C4A  364   0.434   2.659   3.439
  148DUPC   C1B  365   1.772   2.285   2.452
  148DUPC   D2B  366   2.052   2.289   2.821
  148DUPC   D3B  367   1.922   2.303   3.303
  148DUPC   C4B  368   1.856   1.957   3.660
  149DUPC   NC3  369   1.442   1.963   5.433
  149DUPC   PO4  370   1.813   1.697   5.201
  149DUPC   GL1  371   1.786   1.644   4.735
  149DUPC   GL2  372   2.110   1.757   4.523
  149DUPC   C1A  373   1.487   1.724   4.377
  149DUPC   D2A  374   1.424   1.775   3.906
  149DUPC   D3A  375   1.645   1.500   3.681
  149DUPC   C4A  376   1.716   1.466   3.243
  149DUPC   C1B  377   2.071   2.030   4.115
  149DUPC   D2B  378   1.917   2.418   3.830
  149DUPC   D3B  379   2.168   2.671   3.583
  149DUPC   C4B  380   2.568   2.549   3.447
  150DUPC   NC3  381   0.367   2.132   1.570
  150DUPC   PO4  382   0.089   2.512   1.539
  150DUPC   GL1  383   0.262   2.511   1.938
  150DUPC   GL2  384   0.615   2.478   2.020
  150DUPC   C1A  385   0.040   2.765   2.207
  150DUPC   D2A  386   2.990   2.746   2.556
  150DUPC   D3A  387   2.614   2.982   2.571
  150DUPC   C4A  388   2.458   3.142   2.966
  150DUPC   C1B  389   0.923   2.288   2.363
  150DUPC   D2B  390   1.309   2.052   2.497
  150DUPC   D3B  391   1.579   2.139   2.896
  150DUPC   C4B  392   1.518   1.928   3.308
  151DUPC   NC3  393   1.673   3.025   5.486
  151DUPC   PO4  394   1.869   2.651   5.204
  151DUPC   GL1  395   1.808   2.610   4.735
  151DUPC   GL2  396   1.485   2.519   4.561
  151DUPC   C1A  397   2.010   2.481   4.329
  151DUPC   D2A  398   2.387   2.416   4.001
  151DUPC   D3A  399   2.331   2.131   3.609
  151DUPC   C4A  400   2.222   1.675   3.465
  151DUPC   C1B  401   1.213   2.153   4.501
  151DUPC   D2B  402   0.976   1.791   4.646
  151DUPC   D3B  403   1.000   1.606   4.221
  151DUPC   C4B  404   0.789   1.692   3.800
  152DUPC   NC3  405   1.306   1.975   1.943
  152DUPC   PO4  406   0.892   2.173   1.700
  152DUPC   GL1  407   0.624   1.976   1.993
  152DUPC   GL2  408   0.862   1.827   2.159
  152DUPC   C1A  409   0.426   2.133   2.394
  152DUPC   D2A  410   0.232   2.516   2.596
  152DUPC   D3A  411   0.026   2.716   2.976
  152DUPC   C4A  412   3.089   2.648   3.375
  152DUPC   C1B  413   1.010   1.657   2.538
  152DUPC   D2B  414   1.005   1.397   2.918
  152DUPC   D3B  415   0.591   1.214   3.091
  152DUPC   C4B  416   0.433   0.735   2.995
  217DUPC   NC3  481   2.419   0.770   5.292
  217DUPC   PO4  482   2.227   1.154   5.208
  217DUPC   GL1  483   2.180   1.356   4.848
  217DUPC   GL2  484   2.400   1.642   4.934
  217DUPC   C1A  485   1.873   1.182   4.504
  217DUPC   D2A  486   1.542   0.866   4.650
  217DUPC   D3A  487   1.685   0.675   4.268
  217DUPC   C4A  488   2.110   0.844   4.174
  217DUPC   C1B  489   2.813   1.826   4.781
  217DUPC   D2B  490   2.942   2.052   4.415
  217DUPC   D3B  491   2.901   2.418   4.126
  217DUPC   C4B  492   2.890   2.247   3.688
  218DUPC   NC3  493   0.860   1.663   1.648
  218DUPC   PO4  494   1.202   1.413   1.904
  218DUPC   GL1  495   1.366   1.011   2.085
  218DUPC   GL2  496   1.693   1.154   2.066
  218DUPC   C1A  497   1.336   0.803   2.562
  218DUPC   D2A  498   1.320   0.596   2.994
  218DUPC   D3A  499   1.314   0.577   3.476
  218DUPC   C4A  500   0.906   0.624   3.752
  218DUPC   C1B  501   1.645   1.208   2.502
  218DUPC   D2B  502   1.953   1.401   2.789
  218DUPC   D3B  503   2.078   1.127   3.140
  218DUPC   C4B  504   2.040   1.219   3.606
  219DUPC   NC3  505   1.438   0.626   5.116
  219DUPC   PO4  506   1.706   0.268   5.272
  219DUPC   GL1  507   1.589   0.210   4.815
  219DUPC   GL2  508   1.865   0.295   4.584
  219DUPC   C1A  509   1.363   0.266   4.411
  219DUPC   D2A  510   1.349   0.406   3.973
  219DUPC   D3A  511   1.627   0.215   3.700
  219DUPC   C4A  512   1.766   3.010   3.703
  219DUPC   C1B  513   2.056   0.705   4.673
  219DUPC   D2B  514   2.446   0.954   4.685
  219DUPC   D3B  515   2.356   1.268   4.367
  219DUPC   C4B  516   2.598   1.630   4.378
  220DUPC   NC3  517   1.616   0.490   1.739
  220DUPC   PO4  518   1.956   0.807   1.752
  220DUPC   GL1  519   1.751   0.672   2.207
  220DUPC   GL2  520   1.420   0.491   2.198
  220DUPC   C1A  521   1.825   0.769   2.694
  220DUPC   D2A  522   1.782   0.715   3.190
  220DUPC   D3A  523   2.019   0.368   3.426
  220DUPC   C4A  524   2.469   0.274   3.390
  220DUPC   C1B  525   1.298   0.269   2.581
  220DUPC   D2B  526   1.441   3.124   2.785
  220DUPC   D3B  527   1.212   2.837   3.067
  220DUPC   C4B  528   0.862   2.949   3.347
  221DUPC   NC3  529   2.955   1.436   5.380
  221DUPC   PO4  530   2.870   0.954   5.454
  221DUPC   GL1  531   2.844   0.818   5.031
  221DUPC   GL2  532   2.865   1.175   4.898
  221DUPC   C1A  533   2.625   0.482   4.744
  221DUPC   D2A  534   2.367   0.067   4.764
  221DUPC   D3A  535   2.027   3.037   4.536
  221DUPC   C4A  536   1.802   3.242   4.173
  221DUPC   C1B  537   2.905   1.215   4.423
  221DUPC   D2B  538   3.194   1.301   4.059
  221DUPC   D3B  539   0.150   1.073   3.670
  221DUPC   C4B  540   0.027   0.683   3.432
  222DUPC   NC3  541   1.556   1.096   1.590
  222DUPC   PO4  542   1.245   0.757   1.471
  222DUPC   GL1  543   0.804   0.691   1.663
  222DUPC   GL2  544   0.821   0.961   1.996
  222DUPC   C1A  545   0.608   0.225   1.714
  222DUPC   D2A  546   0.539   3.015   1.946
  222DUPC   D3A  547   0.450   2.977   2.428
  222DUPC   C4A  548   0.059   3.121   2.604
  222DUPC   C1B  549   0.661   1.381   2.241
  222DUPC   D2B  550   0.528   1.585   2.654
  222DUPC   D3B  551   0.152   1.405   2.846
  222DUPC   C4B  552   0.105   1.108   3.161
  223DUPC   NC3  553   0.992   1.149   5.464
  223DUPC   PO4  554   0.981   0.672   5.341
  223DUPC   GL1  555   0.981   0.696   4.851
  223DUPC   GL2  556   0.736   0.456   4.726
  223DUPC   C1A  557   1.141   0.733   4.371
  223DUPC   D2A  558   1.273   0.898   3.923
  223DUPC   D3A  559   1.177   1.331   3.807
  223DUPC   C4A  560   1.217   1.515   3.385
  223DUPC   C1B  561   0.522   0.082   4.623
  223DUPC   D2B  562   0.516   2.974   4.319
  223DUPC   D3B  563   0.540   2.596   4.039
  223DUPC   C4B  564   0.850   2.462   3.740
  224DUPC   NC3  565   3.055   2.696   1.154
  224DUPC   PO4  566   2.968   2.942   1.546
  224DUPC   GL1  567   2.822   2.773   1.945
  224DUPC   GL2  568   2.861   3.023   2.129
  224DUPC   C1A  569   2.675   2.498   2.272
  224DUPC   D2A  570   2.551   2.381   2.703
  224DUPC   D3A  571   2.736   2.703   3.000
  224DUPC   C4A  572   2.971   3.130   2.990
  224DUPC   C1B  573   3.223   0.062   2.121
  224DUPC   D2B  574   3.200   0.512   2.179
  224DUPC   D3B  575   2.743   0.593   2.233
  224DUPC   C4B  576   2.594   0.714   2.635
