*HEADER    CARBOHYDRATE                            21-NOV-20   7KS6              
*TITLE     STRUCTURE OF TETRASACCHARIDE BUILDING BLOCK OF A SULFATED FUCAN FROM  
*TITLE    2 LYTECHINUS VARIEGATUS                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 4-O-SULFO-ALPHA-L-FUCOPYRANOSE-(1-3)-2,4-DI-O-SULFO-ALPHA- 
*COMPND   3 L-FUCOPYRANOSE-(1-3)-2-O-SULFO-ALPHA-L-FUCOPYRANOSE-(1-3)-2-O-SULFO- 
*COMPND   4 ALPHA-L-FUCOPYRANOSE;                                                
*COMPND   5 CHAIN: B                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: LYTECHINUS VARIEGATUS;                          
*SOURCE   3 ORGANISM_TAXID: 7654                                                 
*KEYWDS    SULFATED FUCAN, TETRASACCHARIDE, CARBOHYDRATE, CARBOHYDRATE UNIT      
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.B.KIM,R.THARA,A.O.ADERIBIGBE,R.J.DOERKSEN,V.H.POMIN                 
*REVDAT   1   16-DEC-20 7KS6    0                                                
# Restraints file 1: fucana-NOE_restraints.sbc
 FXDI      11      9      0      0  1000.0000     2.4287     0.0000     0.0000
 FXDI      13     11      0      0  1000.0000     3.0491     0.0000     0.0000
 FXDI      13     30      0      0  1000.0000     2.4297     0.0000     0.0000
 FXDI      18      9      0      0  1000.0000     3.5633     0.0000     0.0000
 FXDI      28     31      0      0  1000.0000     2.7000     0.0000     0.0000
 FXDI      29     28      0      0  1000.0000     2.4000     0.0000     0.0000
 FXDI      30     31      0      0  1000.0000     2.4000     0.0000     0.0000
 FXDI      31     27      0      0  1000.0000     2.6000     0.0000     0.0000
 FXDI      46     49      0      0  1000.0000     2.8000     0.0000     0.0000
 FXDI      47     46      0      0  1000.0000     2.5000     0.0000     0.0000
 FXDI      47     63      0      0  1000.0000     2.6000     0.0000     0.0000
 FXDI      64     65      0      0  1000.0000     2.4301     0.0000     0.0000
 FXDI      64     68      0      0  1000.0000     2.6000     0.0000     0.0000
 FXDI      65     70      0      0  1000.0000     2.1000     0.0000     0.0000
 FXDI      68     47      0      0  1000.0000     2.6039     0.0000     0.0000
 FXDI      68     63      0      0  1000.0000     2.4000     0.0000     0.0000
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H5   X6Y   1           H5         A   4   7.410  -9.817   2.448
    2    H61  X6Y   1           H6         A   4   6.799 -10.081   5.420
    3    H63  X6Y   1           H8         A   4   7.762  -8.830   4.642
    4    H62  X6Y   1           H7         A   4   8.335 -10.494   4.660
    5    H2   X6Y   1           H2         A   4   3.815 -11.083   2.349
    6    H4   X6Y   1           H4         A   4   7.295 -12.146   2.843
    7    H3   X6Y   1           H3         A   4   6.081 -11.492   0.861
    8    H1   X6Y   1           H1         A   4   4.006  -8.657   2.188
    9    HO4  X6Y   1           HO4        A   4   5.873 -13.215   4.001
   10    HO1  X6Y   1           HO1        A   4   5.628  -7.799   1.119
   11    H5   X6Y   2           H5         C   3   3.995 -12.887  -0.921
   12    H61  X6Y   2           H6         C   3   5.876 -13.470  -3.247
   13    H63  X6Y   2           H8         C   3   5.438 -11.888  -2.610
   14    H62  X6Y   2           H7         C   3   4.222 -12.879  -3.406
   15    H2   X6Y   2           H2         C   3   5.675 -16.127   0.401
   16    H4   X6Y   2           H4         C   3   3.148 -14.856  -2.037
   17    H3   X6Y   2           H3         C   3   3.125 -14.807   0.436
   18    H1   X6Y   2           H1         C   3   6.745 -14.007   1.142
   19    HO4  X6Y   2           HO4        C   3   4.314 -16.630  -2.505
   20    H5   X2Y   3           H5         B   2   2.040 -16.644   2.238
   21    H4   X2Y   3           H4         B   2   0.400 -18.382   2.940
   22    H3   X2Y   3           H3         B   2   2.361 -19.007   1.389
   23    H2   X2Y   3           H2         B   2   0.617 -18.607  -0.778
   24    H1   X2Y   3           H1         B   2   1.715 -16.542  -1.370
   25    H61  X2Y   3           H6         B   2  -0.785 -15.489   2.228
   26    H63  X2Y   3           H8         B   2   0.705 -14.616   2.566
   27    H62  X2Y   3           H7         B   2   0.153 -15.870   3.670
   28    H5   X34   4           H5         D   1  -1.015 -21.129  -0.249
   29    H4   X34   4           H4         D   1  -1.814 -23.407   0.096
   30    H3   X34   4           H3         D   1  -0.738 -22.286   1.965
   31    H2   X34   4           H2         D   1   1.872 -23.468   0.920
   32    H1   X34   4           H1         D   1   2.552 -21.193   0.414
   33    H63  X34   4           H8         D   1  -0.347 -22.715  -2.763
   34    H62  X34   4           H7         D   1  -0.764 -21.008  -2.671
   35    H61  X34   4           H6         D   1  -1.968 -22.225  -2.271
   36    HO3  X34   4           HO3        D   1  -0.224 -24.021   3.220
   37    HO2  X34   4           HO2        D   1   1.929 -23.411   3.137
  Start of MODEL    2
    1    H5   X6Y   1           H5         A   4   7.881 -10.599   2.402
    2    H61  X6Y   1           H6         A   4   7.261 -10.989   5.360
    3    H63  X6Y   1           H8         A   4   8.440  -9.885   4.662
    4    H62  X6Y   1           H7         A   4   8.680 -11.623   4.529
    5    H2   X6Y   1           H2         A   4   4.113 -11.151   2.302
    6    H4   X6Y   1           H4         A   4   7.293 -12.904   2.629
    7    H3   X6Y   1           H3         A   4   6.268 -11.796   0.735
    8    H1   X6Y   1           H1         A   4   4.749  -8.795   2.337
    9    HO4  X6Y   1           HO4        A   4   5.376 -13.600   3.623
   10    HO1  X6Y   1           HO1        A   4   6.485  -8.161   1.292
   11    H5   X6Y   2           H5         C   3   3.727 -12.761  -0.975
   12    H61  X6Y   2           H6         C   3   5.170 -13.443  -3.570
   13    H63  X6Y   2           H8         C   3   5.046 -11.860  -2.810
   14    H62  X6Y   2           H7         C   3   3.608 -12.632  -3.465
   15    H2   X6Y   2           H2         C   3   5.124 -16.274  -0.120
   16    H4   X6Y   2           H4         C   3   2.443 -14.508  -2.011
   17    H3   X6Y   2           H3         C   3   2.803 -14.671   0.425
   18    H1   X6Y   2           H1         C   3   6.538 -14.377   0.642
   19    HO4  X6Y   2           HO4        C   3   3.219 -16.362  -2.789
   20    H5   X2Y   3           H5         B   2   1.839 -16.634   2.324
   21    H4   X2Y   3           H4         B   2   0.133 -18.281   3.100
   22    H3   X2Y   3           H3         B   2   1.743 -18.796   1.139
   23    H2   X2Y   3           H2         B   2  -0.356 -18.000  -0.542
   24    H1   X2Y   3           H1         B   2   0.884 -16.021  -1.140
   25    H61  X2Y   3           H6         B   2  -0.787 -15.214   2.965
   26    H63  X2Y   3           H8         B   2   0.833 -14.550   3.135
   27    H62  X2Y   3           H7         B   2   0.321 -15.888   4.158
   28    H5   X34   4           H5         D   1   0.761 -21.283  -1.074
   29    H4   X34   4           H4         D   1  -0.032 -23.584  -1.248
   30    H3   X34   4           H3         D   1  -1.292 -22.048   0.145
   31    H2   X34   4           H2         D   1   0.519 -23.009   2.400
   32    H1   X34   4           H1         D   1   1.378 -20.741   2.484
   33    H63  X34   4           H8         D   1   3.240 -23.053  -0.959
   34    H62  X34   4           H7         D   1   3.133 -21.431  -1.636
   35    H61  X34   4           H6         D   1   2.264 -22.756  -2.398
   36    HO3  X34   4           HO3        D   1  -2.180 -23.616   1.617
   37    HO2  X34   4           HO2        D   1  -1.571 -21.110   2.613
  Start of MODEL    3
    1    H5   X6Y   1           H5         A   4   7.948 -10.493   2.117
    2    H61  X6Y   1           H6         A   4   7.749 -10.940   5.123
    3    H63  X6Y   1           H8         A   4   8.751  -9.756   4.290
    4    H62  X6Y   1           H7         A   4   9.085 -11.474   4.105
    5    H2   X6Y   1           H2         A   4   4.240 -11.283   2.498
    6    H4   X6Y   1           H4         A   4   7.572 -12.816   2.367
    7    H3   X6Y   1           H3         A   4   6.186 -11.838   0.648
    8    H1   X6Y   1           H1         A   4   4.736  -8.895   2.475
    9    HO4  X6Y   1           HO4        A   4   6.191 -13.790   3.659
   10    HO1  X6Y   1           HO1        A   4   6.285  -8.157   1.224
   11    H5   X6Y   2           H5         C   3   3.699 -12.784  -0.878
   12    H61  X6Y   2           H6         C   3   5.116 -13.388  -3.507
   13    H63  X6Y   2           H8         C   3   5.006 -11.828  -2.698
   14    H62  X6Y   2           H7         C   3   3.558 -12.577  -3.360
   15    H2   X6Y   2           H2         C   3   5.084 -16.322  -0.077
   16    H4   X6Y   2           H4         C   3   2.420 -14.507  -1.973
   17    H3   X6Y   2           H3         C   3   2.772 -14.707   0.462
   18    H1   X6Y   2           H1         C   3   6.533 -14.431   0.643
   19    HO4  X6Y   2           HO4        C   3   3.213 -16.350  -2.777
   20    H5   X2Y   3           H5         B   2   1.695 -16.635   2.301
   21    H4   X2Y   3           H4         B   2  -0.051 -18.270   3.013
   22    H3   X2Y   3           H3         B   2   1.644 -18.803   1.132
   23    H2   X2Y   3           H2         B   2  -0.375 -18.023  -0.651
   24    H1   X2Y   3           H1         B   2   0.888 -16.046  -1.204
   25    H61  X2Y   3           H6         B   2  -0.954 -15.204   2.815
   26    H63  X2Y   3           H8         B   2   0.659 -14.541   3.049
   27    H62  X2Y   3           H7         B   2   0.100 -15.869   4.060
   28    H5   X34   4           H5         D   1   0.791 -21.313  -1.088
   29    H4   X34   4           H4         D   1   0.021 -23.621  -1.278
   30    H3   X34   4           H3         D   1  -1.322 -22.076   0.024
   31    H2   X34   4           H2         D   1   0.366 -22.998   2.387
   32    H1   X34   4           H1         D   1   1.210 -20.724   2.489
   33    H63  X34   4           H8         D   1   3.270 -23.065  -0.818
   34    H62  X34   4           H7         D   1   3.190 -21.452  -1.521
   35    H61  X34   4           H6         D   1   2.371 -22.792  -2.311
   36    HO3  X34   4           HO3        D   1  -2.281 -23.631   1.464
   37    HO2  X34   4           HO2        D   1  -1.737 -21.104   2.463
  Start of MODEL    4
    1    H5   X6Y   1           H5         A   4   7.925 -10.462   2.132
    2    H61  X6Y   1           H6         A   4   7.723 -10.927   5.135
    3    H63  X6Y   1           H8         A   4   8.714  -9.728   4.312
    4    H62  X6Y   1           H7         A   4   9.068 -11.441   4.117
    5    H2   X6Y   1           H2         A   4   4.223 -11.291   2.502
    6    H4   X6Y   1           H4         A   4   7.572 -12.788   2.369
    7    H3   X6Y   1           H3         A   4   6.177 -11.819   0.652
    8    H1   X6Y   1           H1         A   4   4.696  -8.897   2.491
    9    HO4  X6Y   1           HO4        A   4   6.207 -13.787   3.652
   10    HO1  X6Y   1           HO1        A   4   6.241  -8.138   1.248
   11    H5   X6Y   2           H5         C   3   3.702 -12.783  -0.879
   12    H61  X6Y   2           H6         C   3   5.122 -13.378  -3.508
   13    H63  X6Y   2           H8         C   3   5.002 -11.819  -2.700
   14    H62  X6Y   2           H7         C   3   3.558 -12.577  -3.361
   15    H2   X6Y   2           H2         C   3   5.115 -16.311  -0.086
   16    H4   X6Y   2           H4         C   3   2.434 -14.514  -1.972
   17    H3   X6Y   2           H3         C   3   2.793 -14.713   0.463
   18    H1   X6Y   2           H1         C   3   6.547 -14.410   0.641
   19    HO4  X6Y   2           HO4        C   3   3.238 -16.353  -2.778
   20    H5   X2Y   3           H5         B   2   1.716 -16.638   2.299
   21    H4   X2Y   3           H4         B   2  -0.035 -18.270   3.012
   22    H3   X2Y   3           H3         B   2   1.667 -18.809   1.137
   23    H2   X2Y   3           H2         B   2  -0.348 -18.034  -0.653
   24    H1   X2Y   3           H1         B   2   0.914 -16.057  -1.208
   25    H61  X2Y   3           H6         B   2  -0.933 -15.204   2.806
   26    H63  X2Y   3           H8         B   2   0.681 -14.541   3.040
   27    H62  X2Y   3           H7         B   2   0.120 -15.866   4.054
   28    H5   X34   4           H5         D   1   0.772 -21.321  -1.092
   29    H4   X34   4           H4         D   1  -0.034 -23.617  -1.272
   30    H3   X34   4           H3         D   1  -1.338 -22.058   0.053
   31    H2   X34   4           H2         D   1   0.376 -23.006   2.387
   32    H1   X34   4           H1         D   1   1.242 -20.740   2.481
   33    H63  X34   4           H8         D   1   3.229 -23.109  -0.852
   34    H62  X34   4           H7         D   1   3.164 -21.494  -1.553
   35    H61  X34   4           H6         D   1   2.316 -22.822  -2.334
   36    HO3  X34   4           HO3        D   1  -2.295 -23.602   1.504
   37    HO2  X34   4           HO2        D   1  -1.711 -21.096   2.497
  Start of MODEL    5
    1    H5   X6Y   1           H5         A   4   7.954 -10.498   2.116
    2    H61  X6Y   1           H6         A   4   7.761 -10.960   5.120
    3    H63  X6Y   1           H8         A   4   8.761  -9.772   4.292
    4    H62  X6Y   1           H7         A   4   9.095 -11.489   4.097
    5    H2   X6Y   1           H2         A   4   4.246 -11.290   2.502
    6    H4   X6Y   1           H4         A   4   7.579 -12.820   2.354
    7    H3   X6Y   1           H3         A   4   6.187 -11.837   0.644
    8    H1   X6Y   1           H1         A   4   4.742  -8.902   2.489
    9    HO4  X6Y   1           HO4        A   4   6.211 -13.806   3.643
   10    HO1  X6Y   1           HO1        A   4   6.289  -8.158   1.239
   11    H5   X6Y   2           H5         C   3   3.692 -12.781  -0.875
   12    H61  X6Y   2           H6         C   3   5.098 -13.380  -3.512
   13    H63  X6Y   2           H8         C   3   4.991 -11.822  -2.699
   14    H62  X6Y   2           H7         C   3   3.540 -12.569  -3.357
   15    H2   X6Y   2           H2         C   3   5.082 -16.320  -0.089
   16    H4   X6Y   2           H4         C   3   2.410 -14.503  -1.969
   17    H3   X6Y   2           H3         C   3   2.771 -14.707   0.465
   18    H1   X6Y   2           H1         C   3   6.533 -14.431   0.630
   19    HO4  X6Y   2           HO4        C   3   3.203 -16.346  -2.779
   20    H5   X2Y   3           H5         B   2   1.679 -16.628   2.301
   21    H4   X2Y   3           H4         B   2  -0.070 -18.263   3.007
   22    H3   X2Y   3           H3         B   2   1.637 -18.794   1.135
   23    H2   X2Y   3           H2         B   2  -0.378 -18.023  -0.656
   24    H1   X2Y   3           H1         B   2   0.886 -16.047  -1.210
   25    H61  X2Y   3           H6         B   2  -0.972 -15.197   2.798
   26    H63  X2Y   3           H8         B   2   0.639 -14.533   3.039
   27    H62  X2Y   3           H7         B   2   0.075 -15.859   4.050
   28    H5   X34   4           H5         D   1   0.797 -21.314  -1.081
   29    H4   X34   4           H4         D   1   0.031 -23.624  -1.266
   30    H3   X34   4           H3         D   1  -1.317 -22.078   0.031
   31    H2   X34   4           H2         D   1   0.371 -22.991   2.398
   32    H1   X34   4           H1         D   1   1.207 -20.714   2.496
   33    H63  X34   4           H8         D   1   3.278 -23.061  -0.801
   34    H62  X34   4           H7         D   1   3.196 -21.450  -1.509
   35    H61  X34   4           H6         D   1   2.382 -22.794  -2.297
   36    HO3  X34   4           HO3        D   1  -2.275 -23.629   1.474
   37    HO2  X34   4           HO2        D   1  -1.737 -21.102   2.470
  Start of MODEL    6
    1    H5   X6Y   1           H5         A   4   7.742 -10.953   3.119
    2    H61  X6Y   1           H6         A   4   6.897 -11.750   5.937
    3    H63  X6Y   1           H8         A   4   8.149 -10.595   5.493
    4    H62  X6Y   1           H7         A   4   8.359 -12.303   5.122
    5    H2   X6Y   1           H2         A   4   3.982 -11.362   2.679
    6    H4   X6Y   1           H4         A   4   7.089 -13.245   2.960
    7    H3   X6Y   1           H3         A   4   6.230 -11.842   1.184
    8    H1   X6Y   1           H1         A   4   4.663  -9.058   3.104
    9    HO4  X6Y   1           HO4        A   4   5.081 -14.013   3.700
   10    HO1  X6Y   1           HO1        A   4   6.485  -8.335   2.287
   11    H5   X6Y   2           H5         C   3   3.800 -12.459  -0.821
   12    H61  X6Y   2           H6         C   3   5.422 -12.786  -3.378
   13    H63  X6Y   2           H8         C   3   5.272 -11.332  -2.396
   14    H62  X6Y   2           H7         C   3   3.873 -11.953  -3.264
   15    H2   X6Y   2           H2         C   3   5.048 -16.100  -0.407
   16    H4   X6Y   2           H4         C   3   2.564 -13.996  -2.206
   17    H3   X6Y   2           H3         C   3   2.718 -14.530   0.201
   18    H1   X6Y   2           H1         C   3   6.446 -14.391   0.733
   19    HO4  X6Y   2           HO4        C   3   3.388 -15.758  -3.177
   20    H5   X2Y   3           H5         B   2   1.573 -16.540   1.712
   21    H4   X2Y   3           H4         B   2   0.055 -18.422   2.174
   22    H3   X2Y   3           H3         B   2   1.814 -18.514   0.295
   23    H2   X2Y   3           H2         B   2  -0.261 -17.774  -1.448
   24    H1   X2Y   3           H1         B   2   0.944 -15.703  -1.785
   25    H61  X2Y   3           H6         B   2  -1.239 -15.440   2.145
   26    H63  X2Y   3           H8         B   2   0.277 -14.647   2.558
   27    H62  X2Y   3           H7         B   2  -0.207 -16.111   3.406
   28    H5   X34   4           H5         D   1  -0.963 -22.094  -0.025
   29    H4   X34   4           H4         D   1  -0.410 -23.827   1.641
   30    H3   X34   4           H3         D   1   0.063 -21.505   2.160
   31    H2   X34   4           H2         D   1   2.831 -21.982   0.980
   32    H1   X34   4           H1         D   1   2.183 -20.560  -0.879
   33    H63  X34   4           H8         D   1   0.147 -24.500  -1.533
   34    H62  X34   4           H7         D   1  -1.063 -23.360  -2.113
   35    H61  X34   4           H6         D   1  -1.437 -24.424  -0.763
   36    HO3  X34   4           HO3        D   1   1.816 -21.845   3.624
   37    HO2  X34   4           HO2        D   1   3.185 -19.801   1.519
  Start of MODEL    7
    1    H5   X6Y   1           H5         A   4   7.321  -9.931   2.711
    2    H61  X6Y   1           H6         A   4   6.375 -10.223   5.593
    3    H63  X6Y   1           H8         A   4   7.478  -9.007   4.958
    4    H62  X6Y   1           H7         A   4   7.963 -10.699   4.994
    5    H2   X6Y   1           H2         A   4   3.709 -11.020   2.196
    6    H4   X6Y   1           H4         A   4   7.024 -12.278   3.046
    7    H3   X6Y   1           H3         A   4   6.118 -11.446   0.960
    8    H1   X6Y   1           H1         A   4   4.013  -8.600   2.121
    9    HO4  X6Y   1           HO4        A   4   5.120 -13.185   3.859
   10    HO1  X6Y   1           HO1        A   4   5.771  -7.790   1.250
   11    H5   X6Y   2           H5         C   3   3.989 -12.866  -0.987
   12    H61  X6Y   2           H6         C   3   5.873 -13.476  -3.302
   13    H63  X6Y   2           H8         C   3   5.425 -11.887  -2.690
   14    H62  X6Y   2           H7         C   3   4.216 -12.898  -3.472
   15    H2   X6Y   2           H2         C   3   5.700 -16.085   0.328
   16    H4   X6Y   2           H4         C   3   3.131 -14.846  -2.061
   17    H3   X6Y   2           H3         C   3   3.140 -14.785   0.412
   18    H1   X6Y   2           H1         C   3   6.735 -13.965   1.108
   19    HO4  X6Y   2           HO4        C   3   4.285 -16.620  -2.537
   20    H5   X2Y   3           H5         B   2   2.128 -16.635   2.259
   21    H4   X2Y   3           H4         B   2   0.515 -18.378   3.008
   22    H3   X2Y   3           H3         B   2   2.426 -18.999   1.394
   23    H2   X2Y   3           H2         B   2   0.615 -18.592  -0.716
   24    H1   X2Y   3           H1         B   2   1.692 -16.524  -1.336
   25    H61  X2Y   3           H6         B   2  -0.696 -15.483   2.344
   26    H63  X2Y   3           H8         B   2   0.803 -14.609   2.634
   27    H62  X2Y   3           H7         B   2   0.289 -15.867   3.754
   28    H5   X34   4           H5         D   1  -1.011 -21.109  -0.138
   29    H4   X34   4           H4         D   1  -1.778 -23.422   0.199
   30    H3   X34   4           H3         D   1  -0.665 -22.296   2.036
   31    H2   X34   4           H2         D   1   1.926 -23.462   0.934
   32    H1   X34   4           H1         D   1   2.578 -21.182   0.402
   33    H63  X34   4           H8         D   1  -0.422 -22.634  -2.708
   34    H62  X34   4           H7         D   1  -0.840 -20.931  -2.564
   35    H61  X34   4           H6         D   1  -2.027 -22.162  -2.152
   36    HO3  X34   4           HO3        D   1   0.164 -24.134   3.120
   37    HO2  X34   4           HO2        D   1   2.918 -22.509   2.640
  Start of MODEL    8
    1    H5   X6Y   1           H5         A   4   7.818 -10.387   2.479
    2    H61  X6Y   1           H6         A   4   7.318 -10.965   5.427
    3    H63  X6Y   1           H8         A   4   8.307  -9.671   4.761
    4    H62  X6Y   1           H7         A   4   8.795 -11.348   4.546
    5    H2   X6Y   1           H2         A   4   4.140 -11.377   2.445
    6    H4   X6Y   1           H4         A   4   7.568 -12.697   2.628
    7    H3   X6Y   1           H3         A   4   6.272 -11.827   0.777
    8    H1   X6Y   1           H1         A   4   4.513  -8.966   2.518
    9    HO4  X6Y   1           HO4        A   4   6.096 -13.834   3.695
   10    HO1  X6Y   1           HO1        A   4   6.079  -8.115   1.376
   11    H5   X6Y   2           H5         C   3   3.712 -12.765  -0.844
   12    H61  X6Y   2           H6         C   3   5.091 -13.216  -3.525
   13    H63  X6Y   2           H8         C   3   5.006 -11.699  -2.634
   14    H62  X6Y   2           H7         C   3   3.539 -12.411  -3.294
   15    H2   X6Y   2           H2         C   3   5.185 -16.294  -0.214
   16    H4   X6Y   2           H4         C   3   2.477 -14.461  -2.011
   17    H3   X6Y   2           H3         C   3   2.854 -14.742   0.418
   18    H1   X6Y   2           H1         C   3   6.612 -14.410   0.546
   19    HO4  X6Y   2           HO4        C   3   3.346 -16.302  -2.840
   20    H5   X2Y   3           H5         B   2   1.811 -16.558   2.137
   21    H4   X2Y   3           H4         B   2   0.127 -18.219   2.927
   22    H3   X2Y   3           H3         B   2   1.786 -18.814   1.040
   23    H2   X2Y   3           H2         B   2  -0.246 -18.074  -0.753
   24    H1   X2Y   3           H1         B   2   1.011 -16.108  -1.369
   25    H61  X2Y   3           H6         B   2  -0.875 -15.194   2.639
   26    H63  X2Y   3           H8         B   2   0.716 -14.461   2.805
   27    H62  X2Y   3           H7         B   2   0.231 -15.762   3.887
   28    H5   X34   4           H5         D   1   0.433 -21.452  -1.160
   29    H4   X34   4           H4         D   1  -0.445 -23.738  -0.996
   30    H3   X34   4           H3         D   1  -1.402 -22.082   0.496
   31    H2   X34   4           H2         D   1   0.797 -22.882   2.450
   32    H1   X34   4           H1         D   1   1.683 -20.636   2.141
   33    H63  X34   4           H8         D   1   2.807 -23.360  -1.342
   34    H62  X34   4           H7         D   1   2.701 -21.765  -2.070
   35    H61  X34   4           H6         D   1   1.633 -23.050  -2.620
   36    HO3  X34   4           HO3        D   1  -2.075 -23.474   2.179
   37    HO2  X34   4           HO2        D   1  -1.235 -20.945   2.839
  Start of MODEL    9
    1    H5   X6Y   1           H5         A   4   7.622 -10.289   2.882
    2    H61  X6Y   1           H6         A   4   7.049 -10.947   5.800
    3    H63  X6Y   1           H8         A   4   8.086  -9.665   5.186
    4    H62  X6Y   1           H7         A   4   8.536 -11.349   4.944
    5    H2   X6Y   1           H2         A   4   3.946 -11.277   2.714
    6    H4   X6Y   1           H4         A   4   7.346 -12.636   2.935
    7    H3   X6Y   1           H3         A   4   6.145 -11.610   1.109
    8    H1   X6Y   1           H1         A   4   4.306  -8.871   2.897
    9    HO4  X6Y   1           HO4        A   4   5.867 -13.764   3.964
   10    HO1  X6Y   1           HO1        A   4   5.963  -7.981   1.912
   11    H5   X6Y   2           H5         C   3   3.936 -12.569  -0.795
   12    H61  X6Y   2           H6         C   3   5.724 -12.909  -3.239
   13    H63  X6Y   2           H8         C   3   5.415 -11.420  -2.352
   14    H62  X6Y   2           H7         C   3   4.114 -12.189  -3.254
   15    H2   X6Y   2           H2         C   3   5.410 -16.083  -0.035
   16    H4   X6Y   2           H4         C   3   2.922 -14.272  -2.165
   17    H3   X6Y   2           H3         C   3   2.952 -14.632   0.276
   18    H1   X6Y   2           H1         C   3   6.637 -14.177   0.988
   19    HO4  X6Y   2           HO4        C   3   3.923 -16.001  -2.978
   20    H5   X2Y   3           H5         B   2   1.781 -16.770   1.803
   21    H4   X2Y   3           H4         B   2   0.077 -18.544   2.181
   22    H3   X2Y   3           H3         B   2   1.990 -18.877   0.490
   23    H2   X2Y   3           H2         B   2   0.198 -18.009  -1.490
   24    H1   X2Y   3           H1         B   2   1.398 -15.931  -1.713
   25    H61  X2Y   3           H6         B   2  -0.986 -15.513   2.084
   26    H63  X2Y   3           H8         B   2   0.547 -14.795   2.564
   27    H62  X2Y   3           H7         B   2  -0.054 -16.222   3.400
   28    H5   X34   4           H5         D   1  -1.267 -21.940  -0.373
   29    H4   X34   4           H4         D   1  -1.207 -23.856   1.139
   30    H3   X34   4           H3         D   1  -0.361 -21.730   1.956
   31    H2   X34   4           H2         D   1   2.357 -22.620   0.903
   32    H1   X34   4           H1         D   1   2.156 -20.893  -0.791
   33    H63  X34   4           H8         D   1  -0.426 -24.372  -2.006
   34    H62  X34   4           H7         D   1  -1.364 -22.994  -2.573
   35    H61  X34   4           H6         D   1  -2.045 -24.082  -1.370
   36    HO3  X34   4           HO3        D   1   0.870 -22.430   3.655
   37    HO2  X34   4           HO2        D   1   2.689 -21.467   2.734
  Start of MODEL   10
    1    H5   X6Y   1           H5         A   4   7.421  -9.824   2.438
    2    H61  X6Y   1           H6         A   4   6.791 -10.052   5.409
    3    H63  X6Y   1           H8         A   4   7.769  -8.817   4.624
    4    H62  X6Y   1           H7         A   4   8.328 -10.486   4.662
    5    H2   X6Y   1           H2         A   4   3.819 -11.062   2.341
    6    H4   X6Y   1           H4         A   4   7.285 -12.148   2.857
    7    H3   X6Y   1           H3         A   4   6.087 -11.498   0.863
    8    H1   X6Y   1           H1         A   4   4.027  -8.639   2.149
    9    HO4  X6Y   1           HO4        A   4   5.840 -13.192   4.017
   10    HO1  X6Y   1           HO1        A   4   5.659  -7.809   1.074
   11    H5   X6Y   2           H5         C   3   4.002 -12.893  -0.924
   12    H61  X6Y   2           H6         C   3   5.897 -13.487  -3.235
   13    H63  X6Y   2           H8         C   3   5.459 -11.902  -2.606
   14    H62  X6Y   2           H7         C   3   4.245 -12.893  -3.406
   15    H2   X6Y   2           H2         C   3   5.665 -16.134   0.424
   16    H4   X6Y   2           H4         C   3   3.159 -14.865  -2.038
   17    H3   X6Y   2           H3         C   3   3.118 -14.808   0.433
   18    H1   X6Y   2           H1         C   3   6.738 -14.014   1.160
   19    HO4  X6Y   2           HO4        C   3   4.321 -16.639  -2.496
   20    H5   X2Y   3           H5         B   2   2.047 -16.655   2.246
   21    H4   X2Y   3           H4         B   2   0.414 -18.394   2.952
   22    H3   X2Y   3           H3         B   2   2.363 -19.017   1.388
   23    H2   X2Y   3           H2         B   2   0.610 -18.607  -0.769
   24    H1   X2Y   3           H1         B   2   1.707 -16.541  -1.359
   25    H61  X2Y   3           H6         B   2  -0.777 -15.498   2.254
   26    H63  X2Y   3           H8         B   2   0.715 -14.627   2.587
   27    H62  X2Y   3           H7         B   2   0.169 -15.885   3.690
   28    H5   X34   4           H5         D   1  -1.017 -21.136  -0.262
   29    H4   X34   4           H4         D   1  -1.814 -23.416   0.073
   30    H3   X34   4           H3         D   1  -0.747 -22.297   1.948
   31    H2   X34   4           H2         D   1   1.867 -23.476   0.913
   32    H1   X34   4           H1         D   1   2.549 -21.201   0.411
   33    H63  X34   4           H8         D   1  -0.337 -22.713  -2.778
   34    H62  X34   4           H7         D   1  -0.757 -21.007  -2.682
   35    H61  X34   4           H6         D   1  -1.961 -22.228  -2.291
   36    HO3  X34   4           HO3        D   1  -0.235 -24.036   3.202
   37    HO2  X34   4           HO2        D   1   1.919 -23.424   3.129