data_CE8
# 
_chem_comp.id                                    CE8 
_chem_comp.name                                  CELLOOCTAOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C48 H82 O41" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1315.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CE8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CE8 O2H  O2H  O 0 1 N N N 9.075   41.200 -0.125 -3.151 -0.400  -3.825  O2H  CE8 1   
CE8 C2H  C2H  C 0 1 N N N 8.755   42.592 -0.071 -3.298 0.850   -4.497  C2H  CE8 2   
CE8 C3H  C3H  C 0 1 N N N 9.592   43.361 -1.089 -4.754 1.305   -4.404  C3H  CE8 3   
CE8 O3H  O3H  O 0 1 N N N 9.207   42.971 -2.413 -5.053 1.662   -3.053  O3H  CE8 4   
CE8 C4H  C4H  C 0 1 N N N 9.338   44.860 -0.924 -5.019 2.504   -5.315  C4H  CE8 5   
CE8 O4H  O4H  O 0 1 N N N 10.215  45.589 -1.785 -6.422 2.748   -5.375  O4H  CE8 6   
CE8 C5H  C5H  C 0 1 N N N 9.580   45.270 0.533  -4.490 2.240   -6.727  C5H  CE8 7   
CE8 C6H  C6H  C 0 1 N N N 9.314   46.768 0.702  -4.637 3.465   -7.624  C6H  CE8 8   
CE8 O6H  O6H  O 0 1 N N N 7.955   47.058 0.367  -4.120 3.152   -8.904  O6H  CE8 9   
CE8 O5H  O5H  O 0 1 N N N 8.710   44.523 1.395  -3.101 1.910   -6.673  O5H  CE8 10  
CE8 C1H  C1H  C 0 1 N N N 9.022   43.123 1.342  -2.852 0.706   -5.952  C1H  CE8 11  
CE8 O4G  O4G  O 0 1 N N N 8.193   42.395 2.258  -1.454 0.421   -5.956  O4G  CE8 12  
CE8 C4G  C4G  C 0 1 N N N 8.443   42.795 3.613  -0.962 0.268   -7.278  C4G  CE8 13  
CE8 C5G  C5G  C 0 1 N N N 8.667   41.568 4.482  -0.381 -1.139  -7.442  C5G  CE8 14  
CE8 O5G  O5G  O 0 1 N N N 8.756   41.904 5.875  0.194  -1.279  -8.743  O5G  CE8 15  
CE8 C6G  C6G  C 0 1 N N N 9.951   40.872 4.032  -1.453 -2.214  -7.295  C6G  CE8 16  
CE8 O6G  O6G  O 0 1 N N N 10.191  39.717 4.841  -0.847 -3.482  -7.470  O6G  CE8 17  
CE8 C3G  C3G  C 0 1 N N N 7.273   43.631 4.130  0.105  1.330   -7.546  C3G  CE8 18  
CE8 O3G  O3G  O 0 1 N N N 7.265   44.900 3.471  -0.513 2.616   -7.605  O3G  CE8 19  
CE8 C2G  C2G  C 0 1 N N N 7.402   43.848 5.641  0.837  1.059   -8.860  C2G  CE8 20  
CE8 O2G  O2G  O 0 1 N N N 6.235   44.525 6.123  1.970  1.923   -8.954  O2G  CE8 21  
CE8 C1G  C1G  C 0 1 N N N 7.535   42.501 6.340  1.294  -0.397  -8.953  C1G  CE8 22  
CE8 O4F  O4F  O 0 1 N N N 7.602   42.707 7.762  1.836  -0.603  -10.257 O4F  CE8 23  
CE8 C4F  C4F  C 0 1 N N N 6.483   42.103 8.433  2.289  -1.937  -10.422 C4F  CE8 24  
CE8 C5F  C5F  C 0 1 N N N 6.049   42.985 9.591  3.788  -1.930  -10.730 C5F  CE8 25  
CE8 O5F  O5F  O 0 1 N N N 5.478   42.248 10.684 4.241  -3.261  -10.982 O5F  CE8 26  
CE8 C6F  C6F  C 0 1 N N N 5.125   44.096 9.080  4.602  -1.380  -9.562  C6F  CE8 27  
CE8 O6F  O6F  O 0 1 N N N 4.699   44.900 10.180 5.973  -1.414  -9.914  O6F  CE8 28  
CE8 C3F  C3F  C 0 1 N N N 6.814   40.733 9.019  1.505  -2.599  -11.555 C3F  CE8 29  
CE8 O3F  O3F  O 0 1 N N N 7.340   39.884 7.997  0.151  -2.792  -11.145 O3F  CE8 30  
CE8 C2F  C2F  C 0 1 N N N 5.553   40.098 9.617  2.116  -3.948  -11.936 C2F  CE8 31  
CE8 O2F  O2F  O 0 1 N N N 5.940   39.155 10.615 1.510  -4.416  -13.141 O2F  CE8 32  
CE8 C1F  C1F  C 0 1 N N N 4.646   41.160 10.248 3.628  -3.838  -12.132 C1F  CE8 33  
CE8 O4E  O4E  O 0 1 N N N 3.717   41.680 9.283  4.139  -5.155  -12.342 O4E  CE8 34  
CE8 C4E  C4E  C 0 1 N N N 2.343   41.389 9.596  5.544  -5.137  -12.537 C4E  CE8 35  
CE8 C5E  C5E  C 0 1 N N N 1.488   41.833 8.419  5.871  -5.713  -13.918 C5E  CE8 36  
CE8 O5E  O5E  O 0 1 N N N 0.074   41.751 8.669  7.287  -5.780  -14.095 O5E  CE8 37  
CE8 C6E  C6E  C 0 1 N N N 1.839   40.967 7.208  5.307  -4.846  -15.039 C6E  CE8 38  
CE8 O6E  O6E  O 0 1 N N N 0.931   41.248 6.137  5.656  -5.431  -16.280 O6E  CE8 39  
CE8 C3E  C3E  C 0 1 N N N 1.864   42.103 10.864 6.217  -5.956  -11.435 C3E  CE8 40  
CE8 O3E  O3E  O 0 1 N N N 2.522   41.572 12.013 6.081  -5.273  -10.188 O3E  CE8 41  
CE8 C2E  C2E  C 0 1 N N N 0.347   41.941 11.027 7.700  -6.173  -11.734 C2E  CE8 42  
CE8 O2E  O2E  O 0 1 N N N -0.067  42.626 12.208 8.230  -7.130  -10.817 O2E  CE8 43  
CE8 C1E  C1E  C 0 1 N N N -0.341  42.536 9.797  7.913  -6.663  -13.167 C1E  CE8 44  
CE8 O4D  O4D  O 0 1 N N N -1.778  42.487 9.793  9.318  -6.703  -13.411 O4D  CE8 45  
CE8 C4D  C4D  C 0 1 N N N -2.449  42.346 11.057 9.600  -7.154  -14.727 C4D  CE8 46  
CE8 C5D  C5D  C 0 1 N N N -3.839  41.812 10.751 10.440 -8.432  -14.655 C5D  CE8 47  
CE8 O5D  O5D  O 0 1 N N N -4.588  41.569 11.955 10.802 -8.851  -15.972 O5D  CE8 48  
CE8 C6D  C6D  C 0 1 N N N -3.717  40.516 9.946  9.671  -9.577  -14.003 C6D  CE8 49  
CE8 O6D  O6D  O 0 1 N N N -5.020  40.068 9.565  10.502 -10.723 -13.981 O6D  CE8 50  
CE8 C3D  C3D  C 0 1 N N N -2.666  43.681 11.770 10.346 -6.057  -15.487 C3D  CE8 51  
CE8 O3D  O3D  O 0 1 N N N -1.414  44.264 12.136 9.459  -4.964  -15.731 O3D  CE8 52  
CE8 C2D  C2D  C 0 1 N N N -3.509  43.462 13.030 10.886 -6.577  -16.820 C2D  CE8 53  
CE8 O2D  O2D  O 0 1 N N N -3.775  44.722 13.644 11.768 -5.606  -17.381 O2D  CE8 54  
CE8 C1D  C1D  C 0 1 N N N -4.838  42.781 12.681 11.629 -7.901  -16.640 C1D  CE8 55  
CE8 O4C  O4C  O 0 1 N N N -5.530  42.469 13.900 11.974 -8.389  -17.936 O4C  CE8 56  
CE8 C4C  C4C  C 0 1 N N N -6.956  42.592 13.790 12.674 -9.620  -17.854 C4C  CE8 57  
CE8 C5C  C5C  C 0 1 N N N -7.396  43.850 14.523 14.060 -9.457  -18.483 C5C  CE8 58  
CE8 O5C  O5C  O 0 1 N N N -8.812  43.936 14.747 14.745 -10.711 -18.483 O5C  CE8 59  
CE8 C6C  C6C  C 0 1 N N N -6.933  45.063 13.719 14.920 -8.464  -17.706 C6C  CE8 60  
CE8 O6C  O6C  O 0 1 N N N -7.411  46.264 14.339 16.185 -8.374  -18.336 O6C  CE8 61  
CE8 C3C  C3C  C 0 1 N N N -7.654  41.370 14.401 11.875 -10.704 -18.577 C3C  CE8 62  
CE8 O3C  O3C  O 0 1 N N N -7.438  40.229 13.570 10.686 -10.988 -17.838 O3C  CE8 63  
CE8 C2C  C2C  C 0 1 N N N -9.151  41.640 14.535 12.693 -11.986 -18.731 C2C  CE8 64  
CE8 O2C  O2C  O 0 1 N N N -9.804  40.463 15.031 12.009 -12.879 -19.609 O2C  CE8 65  
CE8 C1C  C1C  C 0 1 N N N -9.347  42.822 15.479 14.088 -11.693 -19.282 C1C  CE8 66  
CE8 O4B  O4B  O 0 1 N N N -10.719 43.171 15.745 14.833 -12.910 -19.260 O4B  CE8 67  
CE8 C4B  C4B  C 0 1 N N N -11.510 42.299 16.571 16.146 -12.721 -19.763 C4B  CE8 68  
CE8 C5B  C5B  C 0 1 N N N -12.405 43.183 17.431 16.352 -13.614 -20.989 C5B  CE8 69  
CE8 O5B  O5B  O 0 1 N N N -13.366 42.409 18.168 17.697 -13.497 -21.456 O5B  CE8 70  
CE8 C6B  C6B  C 0 1 N N N -13.146 44.200 16.561 15.430 -13.218 -22.138 C6B  CE8 71  
CE8 O6B  O6B  O 0 1 N N N -13.911 45.063 17.406 15.683 -14.076 -23.236 O6B  CE8 72  
CE8 C3B  C3B  C 0 1 N N N -10.753 41.462 17.610 17.159 -13.059 -18.669 C3B  CE8 73  
CE8 O3B  O3B  O 0 1 N N N -9.808  40.588 16.990 17.090 -12.072 -17.639 O3B  CE8 74  
CE8 C2B  C2B  C 0 1 N N N -11.766 40.634 18.399 18.581 -13.108 -19.228 C2B  CE8 75  
CE8 O2B  O2B  O 0 1 N N N -11.084 39.782 19.333 19.456 -13.654 -18.242 O2B  CE8 76  
CE8 C1B  C1B  C 0 1 N N N -12.737 41.549 19.137 18.650 -13.954 -20.500 C1B  CE8 77  
CE8 O4A  O4A  O 0 1 N N N -13.697 40.713 19.807 19.968 -13.833 -21.035 O4A  CE8 78  
CE8 C4A  C4A  C 0 1 N N N -14.572 41.391 20.723 20.114 -14.598 -22.221 C4A  CE8 79  
CE8 C3A  C3A  C 0 1 N N N -15.593 42.253 19.971 20.460 -13.666 -23.382 C3A  CE8 80  
CE8 O3A  O3A  O 0 1 N N N -14.942 43.421 19.465 19.327 -12.852 -23.690 O3A  CE8 81  
CE8 C2A  C2A  C 0 1 N N N -16.729 42.697 20.888 20.867 -14.457 -24.625 C2A  CE8 82  
CE8 O2A  O2A  O 0 1 N N N -17.730 43.354 20.101 21.406 -13.562 -25.598 O2A  CE8 83  
CE8 C1A  C1A  C 0 1 N N N -17.342 41.477 21.578 21.903 -15.530 -24.287 C1A  CE8 84  
CE8 O1A  O1A  O 0 1 N N N -18.447 41.851 22.405 22.122 -16.312 -25.460 O1A  CE8 85  
CE8 O5A  O5A  O 0 1 N N N -16.319 40.866 22.376 21.431 -16.364 -23.232 O5A  CE8 86  
CE8 C5A  C5A  C 0 1 N N N -15.301 40.322 21.523 21.214 -15.643 -22.018 C5A  CE8 87  
CE8 C6A  C6A  C 0 1 N N N -14.298 39.534 22.368 20.838 -16.657 -20.941 C6A  CE8 88  
CE8 O6A  O6A  O 0 1 N N N -15.003 38.572 23.156 21.892 -17.594 -20.817 O6A  CE8 89  
CE8 HO2H HO2H H 0 0 N N N 9.146   40.926 -1.032 -2.990 -1.064  -4.513  HO2H CE8 90  
CE8 H2H  H2H  H 0 1 N N N 7.691   42.731 -0.315 -2.648 1.561   -3.973  H2H  CE8 91  
CE8 H3H  H3H  H 0 1 N N N 10.657  43.140 -0.928 -5.433 0.481   -4.652  H3H  CE8 92  
CE8 HO3H HO3H H 0 0 N N N 9.122   43.744 -2.959 -5.918 2.097   -3.071  HO3H CE8 93  
CE8 H4H  H4H  H 0 1 N N N 8.295   45.085 -1.191 -4.545 3.399   -4.894  H4H  CE8 94  
CE8 HO4H HO4H H 0 0 N N N 9.782   45.751 -2.615 -6.672 2.694   -6.310  HO4H CE8 95  
CE8 H5H  H5H  H 0 1 N N N 10.626  45.058 0.800  -5.041 1.415   -7.197  H5H  CE8 96  
CE8 H6H1 1H6H H 0 0 N N N 9.502   47.057 1.747  -4.079 4.303   -7.204  H6H1 CE8 97  
CE8 H6H2 2H6H H 0 0 N N N 9.982   47.334 0.036  -5.690 3.734   -7.716  H6H2 CE8 98  
CE8 HO6H HO6H H 0 0 N N N 7.439   47.122 1.162  -3.171 3.364   -8.888  HO6H CE8 99  
CE8 H1H  H1H  H 0 1 N N N 10.080  42.991 1.611  -3.360 -0.137  -6.439  H1H  CE8 100 
CE8 H4G  H4G  H 0 1 N N N 9.352   43.413 3.652  -1.806 0.412   -7.964  H4G  CE8 101 
CE8 H5G  H5G  H 0 1 N N N 7.803   40.898 4.363  0.388  -1.329  -6.682  H5G  CE8 102 
CE8 H6G1 1H6G H 0 0 N N N 9.848   40.565 2.981  -2.225 -2.076  -8.053  H6G1 CE8 103 
CE8 H6G2 2H6G H 0 0 N N N 10.796  41.569 4.137  -1.899 -2.161  -6.302  H6G2 CE8 104 
CE8 HO6G HO6G H 0 0 N N N 10.244  38.947 4.287  -0.188 -3.388  -8.178  HO6G CE8 105 
CE8 H3G  H3G  H 0 1 N N N 6.335   43.095 3.922  0.814  1.376   -6.710  H3G  CE8 106 
CE8 HO3G HO3G H 0 0 N N N 7.263   45.594 4.120  -1.061 2.620   -8.404  HO3G CE8 107 
CE8 H2G  H2G  H 0 1 N N N 8.294   44.456 5.851  0.188  1.306   -9.709  H2G  CE8 108 
CE8 HO2G HO2G H 0 0 N N N 6.319   44.675 7.057  1.680  2.701   -9.455  HO2G CE8 109 
CE8 H1G  H1G  H 0 1 N N N 6.675   41.851 6.121  2.091  -0.607  -8.229  H1G  CE8 110 
CE8 H4F  H4F  H 0 1 N N N 5.693   41.988 7.676  2.098  -2.470  -9.481  H4F  CE8 111 
CE8 H5F  H5F  H 0 1 N N N 6.951   43.451 10.014 3.998  -1.302  -11.606 H5F  CE8 112 
CE8 H6F1 1H6F H 0 0 N N N 5.668   44.722 8.356  4.442  -1.994  -8.676  H6F1 CE8 113 
CE8 H6F2 2H6F H 0 0 N N N 4.248   43.649 8.590  4.308  -0.351  -9.355  H6F2 CE8 114 
CE8 HO6F HO6F H 0 0 N N N 4.604   44.356 10.953 6.345  -2.228  -9.534  HO6F CE8 115 
CE8 H3F  H3F  H 0 1 N N N 7.565   40.857 9.813  1.462  -1.935  -12.427 H3F  CE8 116 
CE8 HO3F HO3F H 0 0 N N N 7.457   40.384 7.198  -0.238 -1.909  -11.061 HO3F CE8 117 
CE8 H2F  H2F  H 0 1 N N N 4.993   39.600 8.812  1.889  -4.694  -11.165 H2F  CE8 118 
CE8 HO2F HO2F H 0 0 N N N 6.026   38.294 10.222 2.231  -4.724  -13.709 HO2F CE8 119 
CE8 H1F  H1F  H 0 1 N N N 4.087   40.706 11.080 3.869  -3.247  -13.025 H1F  CE8 120 
CE8 H4E  H4E  H 0 1 N N N 2.253   40.308 9.780  5.874  -4.093  -12.474 H4E  CE8 121 
CE8 H5E  H5E  H 0 1 N N N 1.710   42.895 8.238  5.443  -6.718  -14.027 H5E  CE8 122 
CE8 H6E1 1H6E H 0 0 N N N 2.866   41.190 6.884  5.731  -3.843  -14.982 H6E1 CE8 123 
CE8 H6E2 2H6E H 0 0 N N N 1.761   39.905 7.484  4.222  -4.792  -14.959 H6E2 CE8 124 
CE8 HO6E HO6E H 0 0 N N N 0.047   41.310 6.479  6.628  -5.455  -16.321 HO6E CE8 125 
CE8 H3E  H3E  H 0 1 N N N 2.107   43.172 10.769 5.704  -6.917  -11.308 H3E  CE8 126 
CE8 HO3E HO3E H 0 0 N N N 3.445   41.454 11.823 5.524  -4.499  -10.360 HO3E CE8 127 
CE8 H2E  H2E  H 0 1 N N N 0.076   40.879 11.117 8.257  -5.243  -11.567 H2E  CE8 128 
CE8 HO2E HO2E H 0 0 N N N -0.159  42.004 12.920 9.190  -6.997  -10.807 HO2E CE8 129 
CE8 H1E  H1E  H 0 1 N N N -0.056  43.598 9.780  7.528  -7.682  -13.297 H1E  CE8 130 
CE8 H4D  H4D  H 0 1 N N N -1.833  41.698 11.698 8.641  -7.358  -15.219 H4D  CE8 131 
CE8 H5D  H5D  H 0 1 N N N -4.380  42.571 10.166 11.349 -8.263  -14.064 H5D  CE8 132 
CE8 H6D1 1H6D H 0 0 N N N -3.114  40.700 9.044  8.771  -9.796  -14.578 H6D1 CE8 133 
CE8 H6D2 2H6D H 0 0 N N N -3.230  39.746 10.562 9.399  -9.310  -12.982 H6D2 CE8 134 
CE8 HO6D HO6D H 0 0 N N N -5.560  39.969 10.340 10.424 -11.149 -14.852 HO6D CE8 135 
CE8 H3D  H3D  H 0 1 N N N -3.190  44.362 11.084 11.158 -5.653  -14.872 H3D  CE8 136 
CE8 HO3D HO3D H 0 0 N N N -0.885  44.393 11.358 9.199  -4.625  -14.861 HO3D CE8 137 
CE8 H2D  H2D  H 0 1 N N N -2.949  42.814 13.720 10.064 -6.700  -17.536 H2D  CE8 138 
CE8 HO2D HO2D H 0 0 N N N -3.834  44.610 14.585 12.120 -5.994  -18.196 HO2D CE8 139 
CE8 H1D  H1D  H 0 1 N N N -5.447  43.454 12.060 12.564 -7.757  -16.084 H1D  CE8 140 
CE8 H4C  H4C  H 0 1 N N N -7.233  42.653 12.727 12.767 -9.878  -16.792 H4C  CE8 141 
CE8 H5C  H5C  H 0 1 N N N -6.935  43.818 15.521 13.975 -9.089  -19.514 H5C  CE8 142 
CE8 H6C1 1H6C H 0 0 N N N -5.834  45.081 13.686 15.052 -8.809  -16.680 H6C1 CE8 143 
CE8 H6C2 2H6C H 0 0 N N N -7.333  44.997 12.696 14.446 -7.483  -17.706 H6C2 CE8 144 
CE8 HO6C HO6C H 0 0 N N N -7.517  46.119 15.272 16.701 -9.148  -18.052 HO6C CE8 145 
CE8 H3C  H3C  H 0 1 N N N -7.235  41.175 15.399 11.539 -10.341 -19.556 H3C  CE8 146 
CE8 HO3C HO3C H 0 0 N N N -7.390  40.503 12.662 10.391 -10.145 -17.461 HO3C CE8 147 
CE8 H2C  H2C  H 0 1 N N N -9.593  41.888 13.558 12.770 -12.500 -17.765 H2C  CE8 148 
CE8 HO2C HO2C H 0 0 N N N -9.948  39.855 14.315 12.626 -13.081 -20.329 HO2C CE8 149 
CE8 H1C  H1C  H 0 1 N N N -8.885  42.573 16.446 14.038 -11.358 -20.326 H1C  CE8 150 
CE8 H4B  H4B  H 0 1 N N N -11.996 41.616 15.859 16.244 -11.664 -20.043 H4B  CE8 151 
CE8 H5B  H5B  H 0 1 N N N -11.753 43.706 18.146 16.143 -14.663 -20.741 H5B  CE8 152 
CE8 H6B1 1H6B H 0 0 N N N -12.420 44.794 15.986 15.626 -12.187 -22.434 H6B1 CE8 153 
CE8 H6B2 2H6B H 0 0 N N N -13.814 43.675 15.862 14.389 -13.322 -21.833 H6B2 CE8 154 
CE8 HO6B HO6B H 0 0 N N N -14.081 44.628 18.233 16.443 -13.707 -23.717 HO6B CE8 155 
CE8 H3B  H3B  H 0 1 N N N -10.200 42.142 18.275 16.899 -14.011 -18.190 H3B  CE8 156 
CE8 HO3B HO3B H 0 0 N N N -10.089 40.394 16.104 16.420 -11.431 -17.920 HO3B CE8 157 
CE8 H2B  H2B  H 0 1 N N N -12.336 40.009 17.696 18.940 -12.092 -19.432 H2B  CE8 158 
CE8 HO2B HO2B H 0 0 N N N -10.933 38.932 18.936 20.046 -14.266 -18.707 HO2B CE8 159 
CE8 H1B  H1B  H 0 1 N N N -12.232 42.180 19.883 18.482 -15.016 -20.277 H1B  CE8 160 
CE8 H4A  H4A  H 0 1 N N N -13.990 42.056 21.377 19.154 -15.091 -22.418 H4A  CE8 161 
CE8 H3A  H3A  H 0 1 N N N -16.011 41.648 19.153 21.256 -12.971 -23.089 H3A  CE8 162 
CE8 HO3A HO3A H 0 0 N N N -14.798 44.036 20.174 19.592 -12.282 -24.427 HO3A CE8 163 
CE8 H2A  H2A  H 0 1 N N N -16.341 43.386 21.653 19.984 -14.917 -25.084 H2A  CE8 164 
CE8 HO2A HO2A H 0 0 N N N -18.505 43.499 20.631 21.528 -12.711 -25.150 HO2A CE8 165 
CE8 H1A  H1A  H 0 1 N N N -17.720 40.775 20.820 22.864 -15.078 -24.010 H1A  CE8 166 
CE8 HO1A HO1A H 0 0 N N N -18.155 41.934 23.305 22.769 -15.829 -25.995 HO1A CE8 167 
CE8 H5A  H5A  H 0 1 N N N -15.798 39.660 20.798 22.151 -15.161 -21.709 H5A  CE8 168 
CE8 H6A1 1H6A H 0 0 N N N -13.585 39.019 21.708 19.924 -17.178 -21.225 H6A1 CE8 169 
CE8 H6A2 2H6A H 0 0 N N N -13.749 40.222 23.028 20.692 -16.150 -19.988 H6A2 CE8 170 
CE8 HO6A HO6A H 0 0 N N N -15.159 37.791 22.638 22.671 -17.207 -21.253 HO6A CE8 171 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CE8 O2H C2H  SING N N 1   
CE8 O2H HO2H SING N N 2   
CE8 C2H C3H  SING N N 3   
CE8 C2H C1H  SING N N 4   
CE8 C2H H2H  SING N N 5   
CE8 C3H O3H  SING N N 6   
CE8 C3H C4H  SING N N 7   
CE8 C3H H3H  SING N N 8   
CE8 O3H HO3H SING N N 9   
CE8 C4H O4H  SING N N 10  
CE8 C4H C5H  SING N N 11  
CE8 C4H H4H  SING N N 12  
CE8 O4H HO4H SING N N 13  
CE8 C5H C6H  SING N N 14  
CE8 C5H O5H  SING N N 15  
CE8 C5H H5H  SING N N 16  
CE8 C6H O6H  SING N N 17  
CE8 C6H H6H1 SING N N 18  
CE8 C6H H6H2 SING N N 19  
CE8 O6H HO6H SING N N 20  
CE8 O5H C1H  SING N N 21  
CE8 C1H O4G  SING N N 22  
CE8 C1H H1H  SING N N 23  
CE8 O4G C4G  SING N N 24  
CE8 C4G C3G  SING N N 25  
CE8 C4G C5G  SING N N 26  
CE8 C4G H4G  SING N N 27  
CE8 C5G C6G  SING N N 28  
CE8 C5G O5G  SING N N 29  
CE8 C5G H5G  SING N N 30  
CE8 O5G C1G  SING N N 31  
CE8 C6G O6G  SING N N 32  
CE8 C6G H6G1 SING N N 33  
CE8 C6G H6G2 SING N N 34  
CE8 O6G HO6G SING N N 35  
CE8 C3G O3G  SING N N 36  
CE8 C3G C2G  SING N N 37  
CE8 C3G H3G  SING N N 38  
CE8 O3G HO3G SING N N 39  
CE8 C2G O2G  SING N N 40  
CE8 C2G C1G  SING N N 41  
CE8 C2G H2G  SING N N 42  
CE8 O2G HO2G SING N N 43  
CE8 C1G O4F  SING N N 44  
CE8 C1G H1G  SING N N 45  
CE8 O4F C4F  SING N N 46  
CE8 C4F C3F  SING N N 47  
CE8 C4F C5F  SING N N 48  
CE8 C4F H4F  SING N N 49  
CE8 C5F C6F  SING N N 50  
CE8 C5F O5F  SING N N 51  
CE8 C5F H5F  SING N N 52  
CE8 O5F C1F  SING N N 53  
CE8 C6F O6F  SING N N 54  
CE8 C6F H6F1 SING N N 55  
CE8 C6F H6F2 SING N N 56  
CE8 O6F HO6F SING N N 57  
CE8 C3F O3F  SING N N 58  
CE8 C3F C2F  SING N N 59  
CE8 C3F H3F  SING N N 60  
CE8 O3F HO3F SING N N 61  
CE8 C2F C1F  SING N N 62  
CE8 C2F O2F  SING N N 63  
CE8 C2F H2F  SING N N 64  
CE8 O2F HO2F SING N N 65  
CE8 C1F O4E  SING N N 66  
CE8 C1F H1F  SING N N 67  
CE8 O4E C4E  SING N N 68  
CE8 C4E C5E  SING N N 69  
CE8 C4E C3E  SING N N 70  
CE8 C4E H4E  SING N N 71  
CE8 C5E C6E  SING N N 72  
CE8 C5E O5E  SING N N 73  
CE8 C5E H5E  SING N N 74  
CE8 O5E C1E  SING N N 75  
CE8 C6E O6E  SING N N 76  
CE8 C6E H6E1 SING N N 77  
CE8 C6E H6E2 SING N N 78  
CE8 O6E HO6E SING N N 79  
CE8 C3E C2E  SING N N 80  
CE8 C3E O3E  SING N N 81  
CE8 C3E H3E  SING N N 82  
CE8 O3E HO3E SING N N 83  
CE8 C2E C1E  SING N N 84  
CE8 C2E O2E  SING N N 85  
CE8 C2E H2E  SING N N 86  
CE8 O2E HO2E SING N N 87  
CE8 C1E O4D  SING N N 88  
CE8 C1E H1E  SING N N 89  
CE8 O4D C4D  SING N N 90  
CE8 C4D C5D  SING N N 91  
CE8 C4D C3D  SING N N 92  
CE8 C4D H4D  SING N N 93  
CE8 C5D C6D  SING N N 94  
CE8 C5D O5D  SING N N 95  
CE8 C5D H5D  SING N N 96  
CE8 O5D C1D  SING N N 97  
CE8 C6D O6D  SING N N 98  
CE8 C6D H6D1 SING N N 99  
CE8 C6D H6D2 SING N N 100 
CE8 O6D HO6D SING N N 101 
CE8 C3D O3D  SING N N 102 
CE8 C3D C2D  SING N N 103 
CE8 C3D H3D  SING N N 104 
CE8 O3D HO3D SING N N 105 
CE8 C2D C1D  SING N N 106 
CE8 C2D O2D  SING N N 107 
CE8 C2D H2D  SING N N 108 
CE8 O2D HO2D SING N N 109 
CE8 C1D O4C  SING N N 110 
CE8 C1D H1D  SING N N 111 
CE8 O4C C4C  SING N N 112 
CE8 C4C C3C  SING N N 113 
CE8 C4C C5C  SING N N 114 
CE8 C4C H4C  SING N N 115 
CE8 C5C C6C  SING N N 116 
CE8 C5C O5C  SING N N 117 
CE8 C5C H5C  SING N N 118 
CE8 O5C C1C  SING N N 119 
CE8 C6C O6C  SING N N 120 
CE8 C6C H6C1 SING N N 121 
CE8 C6C H6C2 SING N N 122 
CE8 O6C HO6C SING N N 123 
CE8 C3C O3C  SING N N 124 
CE8 C3C C2C  SING N N 125 
CE8 C3C H3C  SING N N 126 
CE8 O3C HO3C SING N N 127 
CE8 C2C O2C  SING N N 128 
CE8 C2C C1C  SING N N 129 
CE8 C2C H2C  SING N N 130 
CE8 O2C HO2C SING N N 131 
CE8 C1C O4B  SING N N 132 
CE8 C1C H1C  SING N N 133 
CE8 O4B C4B  SING N N 134 
CE8 C4B C5B  SING N N 135 
CE8 C4B C3B  SING N N 136 
CE8 C4B H4B  SING N N 137 
CE8 C5B C6B  SING N N 138 
CE8 C5B O5B  SING N N 139 
CE8 C5B H5B  SING N N 140 
CE8 O5B C1B  SING N N 141 
CE8 C6B O6B  SING N N 142 
CE8 C6B H6B1 SING N N 143 
CE8 C6B H6B2 SING N N 144 
CE8 O6B HO6B SING N N 145 
CE8 C3B O3B  SING N N 146 
CE8 C3B C2B  SING N N 147 
CE8 C3B H3B  SING N N 148 
CE8 O3B HO3B SING N N 149 
CE8 C2B C1B  SING N N 150 
CE8 C2B O2B  SING N N 151 
CE8 C2B H2B  SING N N 152 
CE8 O2B HO2B SING N N 153 
CE8 C1B O4A  SING N N 154 
CE8 C1B H1B  SING N N 155 
CE8 O4A C4A  SING N N 156 
CE8 C4A C3A  SING N N 157 
CE8 C4A C5A  SING N N 158 
CE8 C4A H4A  SING N N 159 
CE8 C3A O3A  SING N N 160 
CE8 C3A C2A  SING N N 161 
CE8 C3A H3A  SING N N 162 
CE8 O3A HO3A SING N N 163 
CE8 C2A O2A  SING N N 164 
CE8 C2A C1A  SING N N 165 
CE8 C2A H2A  SING N N 166 
CE8 O2A HO2A SING N N 167 
CE8 C1A O5A  SING N N 168 
CE8 C1A O1A  SING N N 169 
CE8 C1A H1A  SING N N 170 
CE8 O1A HO1A SING N N 171 
CE8 O5A C5A  SING N N 172 
CE8 C5A C6A  SING N N 173 
CE8 C5A H5A  SING N N 174 
CE8 C6A O6A  SING N N 175 
CE8 C6A H6A1 SING N N 176 
CE8 C6A H6A2 SING N N 177 
CE8 O6A HO6A SING N N 178 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CE8 SMILES           ACDLabs              10.04 OC8C(O)C(O)OC(CO)C8OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(OC4OC(C(OC3OC(CO)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)C(O)C3O)C(O)C4O)CO)C(O)C5O)CO)C(O)C6O)C(O)C7O 
CE8 InChI            InChI                1.02b 
;InChI=1/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37)62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4-52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+/m1/s1
;
CE8 InChIKey         InChI                1.02b RUJILUJOOCOSRO-UNLXIWHUBV 
CE8 SMILES_CANONICAL CACTVS               3.341 
;OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H](O)[C@@H](O)[C@@H]1O
;
CE8 SMILES           CACTVS               3.341 
;OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O)O[CH]8CO)[CH](O)[CH](O)[CH]1O
;
CE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O
;
CE8 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CE8 "SYSTEMATIC NAME" ACDLabs              10.04 
beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 
CE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
;
# 
