data_PRDCC_900012
# 
_chem_comp.id                                    PRD_900012 
_chem_comp.name                                  BETA-CYCLODEXTRIN 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C42 H70 O35" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        1134.984 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900012 C11  C1  C 0 1 N N R -11.498 -15.596 -2.625 -11.498 -15.596 -2.625 GLC 1 C1  polymer 1 1 1   ? ? ? 
PRD_900012 C21  C2  C 0 1 N N R -12.123 -14.686 -3.641 -12.123 -14.686 -3.641 GLC 1 C2  polymer 1 1 2   ? ? ? 
PRD_900012 C31  C3  C 0 1 N N R -12.998 -13.659 -2.934 -12.998 -13.659 -2.934 GLC 1 C3  polymer 1 1 3   ? ? ? 
PRD_900012 C41  C4  C 0 1 N N S -13.944 -14.373 -1.989 -13.944 -14.373 -1.989 GLC 1 C4  polymer 1 1 4   ? ? ? 
PRD_900012 C51  C5  C 0 1 N N R -13.159 -15.251 -1.048 -13.159 -15.251 -1.048 GLC 1 C5  polymer 1 1 5   ? ? ? 
PRD_900012 C61  C6  C 0 1 N N N -14.114 -16.062 -0.140 -14.114 -16.062 -0.140 GLC 1 C6  polymer 1 1 6   ? ? ? 
PRD_900012 O21  O1  O 0 1 N N N -11.103 -14.074 -4.401 -11.103 -14.074 -4.401 GLC 1 O2  polymer 1 1 7   ? ? ? 
PRD_900012 O31  O2  O 0 1 N N N -13.708 -12.927 -3.900 -13.708 -12.927 -3.900 GLC 1 O3  polymer 1 1 8   ? ? ? 
PRD_900012 O41  O3  O 0 1 N N N -14.644 -13.362 -1.240 -14.644 -13.362 -1.240 GLC 1 O4  polymer 1 1 9   ? ? ? 
PRD_900012 O51  O4  O 0 1 N N N -12.393 -16.190 -1.763 -12.393 -16.190 -1.763 GLC 1 O5  polymer 1 1 10  ? ? ? 
PRD_900012 O61  O5  O 0 1 N N N -14.929 -16.940 -0.925 -14.929 -16.940 -0.925 GLC 1 O6  polymer 1 1 11  ? ? ? 
PRD_900012 C12  C7  C 0 1 N N R -16.042 -13.206 -1.578 -16.042 -13.206 -1.578 GLC 2 C1  polymer 1 1 12  ? ? ? 
PRD_900012 C22  C8  C 0 1 N N R -16.388 -11.743 -1.732 -16.388 -11.743 -1.732 GLC 2 C2  polymer 1 1 13  ? ? ? 
PRD_900012 C32  C9  C 0 1 N N R -16.253 -11.024 -0.404 -16.253 -11.024 -0.404 GLC 2 C3  polymer 1 1 14  ? ? ? 
PRD_900012 C42  C10 C 0 1 N N S -16.985 -11.731 0.712  -16.985 -11.731 0.712  GLC 2 C4  polymer 1 1 15  ? ? ? 
PRD_900012 C52  C11 C 0 1 N N R -16.688 -13.221 0.727  -16.688 -13.221 0.727  GLC 2 C5  polymer 1 1 16  ? ? ? 
PRD_900012 C62  C12 C 0 1 N N N -17.645 -14.068 1.568  -17.645 -14.068 1.568  GLC 2 C6  polymer 1 1 17  ? ? ? 
PRD_900012 O22  O6  O 0 1 N N N -15.520 -11.155 -2.715 -15.520 -11.155 -2.715 GLC 2 O2  polymer 1 1 18  ? ? ? 
PRD_900012 O32  O7  O 0 1 N N N -16.750 -9.695  -0.554 -16.750 -9.695  -0.554 GLC 2 O3  polymer 1 1 19  ? ? ? 
PRD_900012 O42  O8  O 0 1 N N N -16.507 -11.027 1.897  -16.507 -11.027 1.897  GLC 2 O4  polymer 1 1 20  ? ? ? 
PRD_900012 O52  O9  O 0 1 N N N -16.838 -13.769 -0.587 -16.838 -13.769 -0.587 GLC 2 O5  polymer 1 1 21  ? ? ? 
PRD_900012 O62  O10 O 0 1 N N N -17.570 -15.430 1.210  -17.570 -15.430 1.210  GLC 2 O6  polymer 1 1 22  ? ? ? 
PRD_900012 C13  C13 C 0 1 N N R -17.158 -11.346 3.141  -17.158 -11.346 3.141  GLC 3 C1  polymer 1 1 23  ? ? ? 
PRD_900012 C23  C14 C 0 1 N N R -17.172 -10.115 4.020  -17.172 -10.115 4.020  GLC 3 C2  polymer 1 1 24  ? ? ? 
PRD_900012 C33  C15 C 0 1 N N R -15.794 -9.768  4.548  -15.794 -9.768  4.548  GLC 3 C3  polymer 1 1 25  ? ? ? 
PRD_900012 C43  C16 C 0 1 N N S -15.154 -11.021 5.148  -15.154 -11.021 5.148  GLC 3 C4  polymer 1 1 26  ? ? ? 
PRD_900012 C53  C17 C 0 1 N N R -15.164 -12.148 4.139  -15.164 -12.148 4.139  GLC 3 C5  polymer 1 1 27  ? ? ? 
PRD_900012 C63  C18 C 0 1 N N N -14.590 -13.455 4.695  -14.590 -13.455 4.695  GLC 3 C6  polymer 1 1 28  ? ? ? 
PRD_900012 O23  O11 O 0 1 N N N -17.805 -9.000  3.387  -17.805 -9.000  3.387  GLC 3 O2  polymer 1 1 29  ? ? ? 
PRD_900012 O33  O12 O 0 1 N N N -15.935 -8.749  5.521  -15.935 -8.749  5.521  GLC 3 O3  polymer 1 1 30  ? ? ? 
PRD_900012 O43  O13 O 0 1 N N N -13.809 -10.682 5.540  -13.809 -10.682 5.540  GLC 3 O4  polymer 1 1 31  ? ? ? 
PRD_900012 O53  O14 O 0 1 N N N -16.517 -12.409 3.781  -16.517 -12.409 3.781  GLC 3 O5  polymer 1 1 32  ? ? ? 
PRD_900012 O63  O15 O 0 1 N N N -14.509 -14.403 3.641  -14.509 -14.403 3.641  GLC 3 O6  polymer 1 1 33  ? ? ? 
PRD_900012 C14  C19 C 0 1 N N R -13.510 -10.857 6.902  -13.510 -10.857 6.902  GLC 4 C1  polymer 1 1 34  ? ? ? 
PRD_900012 C24  C20 C 0 1 N N R -12.803 -9.614  7.433  -12.803 -9.614  7.433  GLC 4 C2  polymer 1 1 35  ? ? ? 
PRD_900012 C34  C21 C 0 1 N N R -11.391 -9.504  6.875  -11.391 -9.504  6.875  GLC 4 C3  polymer 1 1 36  ? ? ? 
PRD_900012 C44  C22 C 0 1 N N S -10.629 -10.790 7.022  -10.629 -10.790 7.022  GLC 4 C4  polymer 1 1 37  ? ? ? 
PRD_900012 C54  C23 C 0 1 N N R -11.399 -11.974 6.486  -11.399 -11.974 6.486  GLC 4 C5  polymer 1 1 38  ? ? ? 
PRD_900012 C64  C24 C 0 1 N N N -10.720 -13.298 6.837  -10.720 -13.298 6.837  GLC 4 C6  polymer 1 1 39  ? ? ? 
PRD_900012 O24  O16 O 0 1 N N N -13.583 -8.487  7.093  -13.583 -8.487  7.093  GLC 4 O2  polymer 1 1 40  ? ? ? 
PRD_900012 O34  O17 O 0 1 N N N -10.728 -8.436  7.555  -10.728 -8.436  7.555  GLC 4 O3  polymer 1 1 41  ? ? ? 
PRD_900012 O44  O18 O 0 1 N N N -9.384  -10.658 6.254  -9.384  -10.658 6.254  GLC 4 O4  polymer 1 1 42  ? ? ? 
PRD_900012 O54  O19 O 0 1 N N N -12.693 -12.028 7.104  -12.693 -12.028 7.104  GLC 4 O5  polymer 1 1 43  ? ? ? 
PRD_900012 O64  O20 O 0 1 N N N -11.341 -14.418 6.225  -11.341 -14.418 6.225  GLC 4 O6  polymer 1 1 44  ? ? ? 
PRD_900012 C15  C25 C 0 1 N N R -8.215  -10.502 6.996  -8.215  -10.502 6.996  GLC 5 C1  polymer 1 1 45  ? ? ? 
PRD_900012 C25  C26 C 0 1 N N R -7.386  -9.370  6.384  -7.386  -9.370  6.384  GLC 5 C2  polymer 1 1 46  ? ? ? 
PRD_900012 C35  C27 C 0 1 N N R -6.930  -9.729  4.986  -6.930  -9.729  4.986  GLC 5 C3  polymer 1 1 47  ? ? ? 
PRD_900012 C45  C28 C 0 1 N N S -6.240  -11.067 4.965  -6.240  -11.067 4.965  GLC 5 C4  polymer 1 1 48  ? ? ? 
PRD_900012 C55  C29 C 0 1 N N R -7.068  -12.122 5.673  -7.068  -12.122 5.673  GLC 5 C5  polymer 1 1 49  ? ? ? 
PRD_900012 C65  C30 C 0 1 N N N -6.262  -13.422 5.876  -6.262  -13.422 5.876  GLC 5 C6  polymer 1 1 50  ? ? ? 
PRD_900012 O25  O21 O 0 1 N N N -8.181  -8.189  6.400  -8.181  -8.189  6.400  GLC 5 O2  polymer 1 1 51  ? ? ? 
PRD_900012 O35  O22 O 0 1 N N N -6.084  -8.707  4.413  -6.084  -8.707  4.413  GLC 5 O3  polymer 1 1 52  ? ? ? 
PRD_900012 O45  O23 O 0 1 N N N -6.108  -11.432 3.556  -6.108  -11.432 3.556  GLC 5 O4  polymer 1 1 53  ? ? ? 
PRD_900012 O55  O24 O 0 1 N N N -7.449  -11.700 6.976  -7.449  -11.700 6.976  GLC 5 O5  polymer 1 1 54  ? ? ? 
PRD_900012 O65  O25 O 0 1 N N N -7.070  -14.499 6.248  -7.070  -14.499 6.248  GLC 5 O6  polymer 1 1 55  ? ? ? 
PRD_900012 C16  C31 C 0 1 N N R -4.823  -11.788 3.061  -4.823  -11.788 3.061  GLC 6 C1  polymer 1 1 56  ? ? ? 
PRD_900012 C26  C32 C 0 1 N N R -4.709  -11.196 1.686  -4.709  -11.196 1.686  GLC 6 C2  polymer 1 1 57  ? ? ? 
PRD_900012 C36  C33 C 0 1 N N R -5.688  -11.802 0.706  -5.688  -11.802 0.706  GLC 6 C3  polymer 1 1 58  ? ? ? 
PRD_900012 C46  C34 C 0 1 N N S -5.582  -13.320 0.746  -5.582  -13.320 0.746  GLC 6 C4  polymer 1 1 59  ? ? ? 
PRD_900012 C56  C35 C 0 1 N N R -5.670  -13.833 2.195  -5.670  -13.833 2.195  GLC 6 C5  polymer 1 1 60  ? ? ? 
PRD_900012 C66  C36 C 0 1 N N N -5.470  -15.331 2.347  -5.470  -15.331 2.347  GLC 6 C6  polymer 1 1 61  ? ? ? 
PRD_900012 O26  O26 O 0 1 N N N -4.863  -9.777  1.742  -4.863  -9.777  1.742  GLC 6 O2  polymer 1 1 62  ? ? ? 
PRD_900012 O36  O27 O 0 1 N N N -5.400  -11.275 -0.605 -5.400  -11.275 -0.605 GLC 6 O3  polymer 1 1 63  ? ? ? 
PRD_900012 O46  O28 O 0 1 N N N -6.643  -13.780 -0.094 -6.643  -13.780 -0.094 GLC 6 O4  polymer 1 1 64  ? ? ? 
PRD_900012 O56  O29 O 0 1 N N N -4.673  -13.194 3.001  -4.673  -13.194 3.001  GLC 6 O5  polymer 1 1 65  ? ? ? 
PRD_900012 O66  O30 O 0 1 N N N -4.145  -15.740 1.910  -4.145  -15.740 1.910  GLC 6 O6  polymer 1 1 66  ? ? ? 
PRD_900012 C17  C37 C 0 1 N N R -6.444  -15.044 -0.708 -6.444  -15.044 -0.708 GLC 7 C1  polymer 1 1 67  ? ? ? 
PRD_900012 C27  C38 C 0 1 N N R -6.706  -14.858 -2.198 -6.706  -14.858 -2.198 GLC 7 C2  polymer 1 1 68  ? ? ? 
PRD_900012 C37  C39 C 0 1 N N R -8.145  -14.426 -2.415 -8.145  -14.426 -2.415 GLC 7 C3  polymer 1 1 69  ? ? ? 
PRD_900012 C47  C40 C 0 1 N N S -9.084  -15.363 -1.706 -9.084  -15.363 -1.706 GLC 7 C4  polymer 1 1 70  ? ? ? 
PRD_900012 C57  C41 C 0 1 N N R -8.707  -15.570 -0.266 -8.707  -15.570 -0.266 GLC 7 C5  polymer 1 1 71  ? ? ? 
PRD_900012 C67  C42 C 0 1 N N N -9.620  -16.621 0.401  -9.620  -16.621 0.401  GLC 7 C6  polymer 1 1 72  ? ? ? 
PRD_900012 O27  O31 O 0 1 N N N -5.821  -13.918 -2.753 -5.821  -13.918 -2.753 GLC 7 O2  polymer 1 1 73  ? ? ? 
PRD_900012 O37  O32 O 0 1 N N N -8.413  -14.381 -3.812 -8.413  -14.381 -3.812 GLC 7 O3  polymer 1 1 74  ? ? ? 
PRD_900012 O47  O33 O 0 1 N N N -10.446 -14.901 -1.878 -10.446 -14.901 -1.878 GLC 7 O4  polymer 1 1 75  ? ? ? 
PRD_900012 O57  O34 O 0 1 N N N -7.351  -15.980 -0.158 -7.351  -15.980 -0.158 GLC 7 O5  polymer 1 1 76  ? ? ? 
PRD_900012 O67  O35 O 0 1 N N N -9.433  -17.870 -0.219 -9.433  -17.870 -0.219 GLC 7 O6  polymer 1 1 77  ? ? ? 
PRD_900012 H11  H1  H 0 1 N N N -11.002 -16.396 -3.194 -11.002 -16.396 -3.194 GLC 1 H1  polymer 1 1 78  ? ? ? 
PRD_900012 H21  H2  H 0 1 N N N -12.765 -15.289 -4.300 -12.765 -15.288 -4.300 GLC 1 H2  polymer 1 1 79  ? ? ? 
PRD_900012 H31  H4  H 0 1 N N N -12.351 -12.990 -2.348 -12.351 -12.990 -2.348 GLC 1 H3  polymer 1 1 80  ? ? ? 
PRD_900012 H41  H6  H 0 1 N N N -14.650 -14.987 -2.567 -14.650 -14.987 -2.568 GLC 1 H4  polymer 1 1 81  ? ? ? 
PRD_900012 H51  H7  H 0 1 N N N -12.515 -14.623 -0.415 -12.515 -14.623 -0.415 GLC 1 H5  polymer 1 1 82  ? ? ? 
PRD_900012 H611 H8  H 0 0 N N N -13.520 -16.657 0.569  -13.520 -16.657 0.569  GLC 1 H61 polymer 1 1 83  ? ? ? 
PRD_900012 H612 H9  H 0 0 N N N -14.761 -15.368 0.416  -14.761 -15.368 0.416  GLC 1 H62 polymer 1 1 84  ? ? ? 
PRD_900012 HO21 H3  H 0 0 N N N -10.579 -14.743 -4.826 -10.579 -14.743 -4.826 GLC 1 HO2 polymer 1 1 85  ? ? ? 
PRD_900012 HO31 H5  H 0 0 N N N -14.258 -12.283 -3.469 -14.257 -12.283 -3.469 GLC 1 HO3 polymer 1 1 86  ? ? ? 
PRD_900012 HO61 H10 H 0 0 N N N -15.509 -17.430 -0.354 -15.509 -17.430 -0.354 GLC 1 HO6 polymer 1 1 87  ? ? ? 
PRD_900012 H12  H11 H 0 1 N N N -16.235 -13.706 -2.539 -16.235 -13.706 -2.539 GLC 2 H1  polymer 1 1 88  ? ? ? 
PRD_900012 H22  H12 H 0 1 N N N -17.432 -11.663 -2.068 -17.433 -11.663 -2.068 GLC 2 H2  polymer 1 1 89  ? ? ? 
PRD_900012 H32  H14 H 0 1 N N N -15.185 -10.985 -0.143 -15.185 -10.985 -0.143 GLC 2 H3  polymer 1 1 90  ? ? ? 
PRD_900012 H42  H16 H 0 1 N N N -18.068 -11.578 0.593  -18.068 -11.578 0.593  GLC 2 H4  polymer 1 1 91  ? ? ? 
PRD_900012 H52  H17 H 0 1 N N N -15.661 -13.378 1.090  -15.661 -13.378 1.090  GLC 2 H5  polymer 1 1 92  ? ? ? 
PRD_900012 H621 H18 H 0 0 N N N -17.380 -13.961 2.630  -17.380 -13.961 2.630  GLC 2 H61 polymer 1 1 93  ? ? ? 
PRD_900012 H622 H19 H 0 0 N N N -18.673 -13.711 1.409  -18.674 -13.712 1.409  GLC 2 H62 polymer 1 1 94  ? ? ? 
PRD_900012 HO22 H13 H 0 0 N N N -15.733 -10.235 -2.816 -15.733 -10.235 -2.816 GLC 2 HO2 polymer 1 1 95  ? ? ? 
PRD_900012 HO32 H15 H 0 0 N N N -16.671 -9.232  0.272  -16.671 -9.232  0.272  GLC 2 HO3 polymer 1 1 96  ? ? ? 
PRD_900012 HO62 H20 H 0 0 N N N -18.173 -15.932 1.746  -18.173 -15.932 1.746  GLC 2 HO6 polymer 1 1 97  ? ? ? 
PRD_900012 H13  H21 H 0 1 N N N -18.202 -11.622 2.933  -18.202 -11.622 2.933  GLC 3 H1  polymer 1 1 98  ? ? ? 
PRD_900012 H23  H22 H 0 1 N N N -17.779 -10.375 4.900  -17.779 -10.375 4.900  GLC 3 H2  polymer 1 1 99  ? ? ? 
PRD_900012 H33  H24 H 0 1 N N N -15.170 -9.416  3.713  -15.170 -9.416  3.713  GLC 3 H3  polymer 1 1 100 ? ? ? 
PRD_900012 H43  H26 H 0 1 N N N -15.736 -11.327 6.030  -15.736 -11.327 6.030  GLC 3 H4  polymer 1 1 101 ? ? ? 
PRD_900012 H53  H27 H 0 1 N N N -14.582 -11.849 3.255  -14.582 -11.849 3.255  GLC 3 H5  polymer 1 1 102 ? ? ? 
PRD_900012 H631 H29 H 0 0 N N N -13.586 -13.273 5.106  -13.586 -13.273 5.107  GLC 3 H61 polymer 1 1 103 ? ? ? 
PRD_900012 H632 H28 H 0 0 N N N -15.247 -13.840 5.489  -15.247 -13.840 5.489  GLC 3 H62 polymer 1 1 104 ? ? ? 
PRD_900012 HO23 H23 H 0 0 N N N -17.791 -8.252  3.973  -17.791 -8.252  3.973  GLC 3 HO2 polymer 1 1 105 ? ? ? 
PRD_900012 HO33 H25 H 0 0 N N N -15.080 -8.518  5.864  -15.080 -8.518  5.864  GLC 3 HO3 polymer 1 1 106 ? ? ? 
PRD_900012 HO63 H30 H 0 0 N N N -14.154 -15.219 3.975  -14.154 -15.219 3.975  GLC 3 HO6 polymer 1 1 107 ? ? ? 
PRD_900012 H14  H31 H 0 1 N N N -14.446 -10.977 7.467  -14.446 -10.977 7.467  GLC 4 H1  polymer 1 1 108 ? ? ? 
PRD_900012 H24  H32 H 0 1 N N N -12.734 -9.700  8.527  -12.734 -9.700  8.528  GLC 4 H2  polymer 1 1 109 ? ? ? 
PRD_900012 H34  H34 H 0 1 N N N -11.464 -9.265  5.804  -11.464 -9.264  5.804  GLC 4 H3  polymer 1 1 110 ? ? ? 
PRD_900012 H44  H36 H 0 1 N N N -10.397 -10.958 8.084  -10.397 -10.958 8.084  GLC 4 H4  polymer 1 1 111 ? ? ? 
PRD_900012 H54  H37 H 0 1 N N N -11.493 -11.890 5.393  -11.493 -11.890 5.393  GLC 4 H5  polymer 1 1 112 ? ? ? 
PRD_900012 H641 H39 H 0 0 N N N -9.672  -13.253 6.506  -9.672  -13.253 6.505  GLC 4 H61 polymer 1 1 113 ? ? ? 
PRD_900012 H642 H38 H 0 0 N N N -10.754 -13.431 7.928  -10.754 -13.431 7.928  GLC 4 H62 polymer 1 1 114 ? ? ? 
PRD_900012 HO24 H33 H 0 0 N N N -14.456 -8.585  7.454  -14.456 -8.585  7.454  GLC 4 HO2 polymer 1 1 115 ? ? ? 
PRD_900012 HO34 H35 H 0 0 N N N -11.227 -7.634  7.449  -11.227 -7.634  7.449  GLC 4 HO3 polymer 1 1 116 ? ? ? 
PRD_900012 HO64 H40 H 0 0 N N N -10.882 -15.211 6.475  -10.882 -15.211 6.475  GLC 4 HO6 polymer 1 1 117 ? ? ? 
PRD_900012 H15  H41 H 0 1 N N N -8.457  -10.232 8.034  -8.457  -10.232 8.035  GLC 5 H1  polymer 1 1 118 ? ? ? 
PRD_900012 H25  H42 H 0 1 N N N -6.494  -9.222  7.011  -6.495  -9.222  7.011  GLC 5 H2  polymer 1 1 119 ? ? ? 
PRD_900012 H35  H44 H 0 1 N N N -7.831  -9.815  4.361  -7.831  -9.816  4.361  GLC 5 H3  polymer 1 1 120 ? ? ? 
PRD_900012 H45  H46 H 0 1 N N N -5.251  -10.988 5.439  -5.251  -10.988 5.439  GLC 5 H4  polymer 1 1 121 ? ? ? 
PRD_900012 H55  H47 H 0 1 N N N -7.958  -12.348 5.067  -7.958  -12.348 5.067  GLC 5 H5  polymer 1 1 122 ? ? ? 
PRD_900012 H651 H48 H 0 0 N N N -5.752  -13.672 4.934  -5.752  -13.672 4.934  GLC 5 H61 polymer 1 1 123 ? ? ? 
PRD_900012 H652 H49 H 0 0 N N N -5.513  -13.254 6.664  -5.513  -13.254 6.664  GLC 5 H62 polymer 1 1 124 ? ? ? 
PRD_900012 HO25 H43 H 0 0 N N N -8.447  -7.998  7.292  -8.447  -7.998  7.292  GLC 5 HO2 polymer 1 1 125 ? ? ? 
PRD_900012 HO35 H45 H 0 0 N N N -6.536  -7.872  4.435  -6.536  -7.872  4.435  GLC 5 HO3 polymer 1 1 126 ? ? ? 
PRD_900012 HO65 H50 H 0 0 N N N -6.533  -15.274 6.361  -6.533  -15.274 6.361  GLC 5 HO6 polymer 1 1 127 ? ? ? 
PRD_900012 H16  H51 H 0 1 N N N -4.041  -11.353 3.701  -4.041  -11.353 3.701  GLC 6 H1  polymer 1 1 128 ? ? ? 
PRD_900012 H26  H52 H 0 1 N N N -3.697  -11.419 1.316  -3.697  -11.419 1.316  GLC 6 H2  polymer 1 1 129 ? ? ? 
PRD_900012 H36  H54 H 0 1 N N N -6.707  -11.515 1.004  -6.707  -11.515 1.003  GLC 6 H3  polymer 1 1 130 ? ? ? 
PRD_900012 H46  H56 H 0 1 N N N -4.610  -13.619 0.326  -4.610  -13.619 0.326  GLC 6 H4  polymer 1 1 131 ? ? ? 
PRD_900012 H56  H57 H 0 1 N N N -6.668  -13.580 2.583  -6.668  -13.580 2.583  GLC 6 H5  polymer 1 1 132 ? ? ? 
PRD_900012 H661 H59 H 0 0 N N N -5.597  -15.603 3.405  -5.597  -15.603 3.405  GLC 6 H61 polymer 1 1 133 ? ? ? 
PRD_900012 H662 H58 H 0 0 N N N -6.224  -15.855 1.741  -6.224  -15.855 1.741  GLC 6 H62 polymer 1 1 134 ? ? ? 
PRD_900012 HO26 H53 H 0 0 N N N -4.241  -9.415  2.362  -4.241  -9.415  2.362  GLC 6 HO2 polymer 1 1 135 ? ? ? 
PRD_900012 HO36 H55 H 0 0 N N N -5.476  -10.328 -0.590 -5.476  -10.328 -0.590 GLC 6 HO3 polymer 1 1 136 ? ? ? 
PRD_900012 HO66 H60 H 0 0 N N N -4.052  -16.679 2.017  -4.052  -16.679 2.017  GLC 6 HO6 polymer 1 1 137 ? ? ? 
PRD_900012 H17  H61 H 0 1 N N N -5.407  -15.382 -0.566 -5.407  -15.382 -0.566 GLC 7 H1  polymer 1 1 138 ? ? ? 
PRD_900012 H27  H62 H 0 1 N N N -6.565  -15.831 -2.691 -6.565  -15.831 -2.691 GLC 7 H2  polymer 1 1 139 ? ? ? 
PRD_900012 H37  H64 H 0 1 N N N -8.270  -13.421 -1.986 -8.270  -13.421 -1.986 GLC 7 H3  polymer 1 1 140 ? ? ? 
PRD_900012 H47  H66 H 0 1 N N N -8.998  -16.340 -2.204 -8.998  -16.340 -2.204 GLC 7 H4  polymer 1 1 141 ? ? ? 
PRD_900012 H57  H67 H 0 1 N N N -8.845  -14.618 0.267  -8.844  -14.618 0.268  GLC 7 H5  polymer 1 1 142 ? ? ? 
PRD_900012 H671 H68 H 0 0 N N N -9.367  -16.701 1.469  -9.367  -16.701 1.469  GLC 7 H61 polymer 1 1 143 ? ? ? 
PRD_900012 H672 H69 H 0 0 N N N -10.671 -16.313 0.295  -10.671 -16.313 0.295  GLC 7 H62 polymer 1 1 144 ? ? ? 
PRD_900012 HO27 H63 H 0 0 N N N -4.926  -14.202 -2.609 -4.926  -14.202 -2.609 GLC 7 HO2 polymer 1 1 145 ? ? ? 
PRD_900012 HO37 H65 H 0 0 N N N -9.313  -14.111 -3.954 -9.313  -14.111 -3.954 GLC 7 HO3 polymer 1 1 146 ? ? ? 
PRD_900012 HO67 H70 H 0 0 N N N -9.995  -18.516 0.192  -9.995  -18.516 0.192  GLC 7 HO6 polymer 1 1 147 ? ? ? 
# 
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 
PRD_900012 O21 C21  SING N N 1   
PRD_900012 O31 C31  SING N N 2   
PRD_900012 O37 C37  SING N N 3   
PRD_900012 C21 C31  SING N N 4   
PRD_900012 C21 C11  SING N N 5   
PRD_900012 C31 C41  SING N N 6   
PRD_900012 O27 C27  SING N N 7   
PRD_900012 O22 C22  SING N N 8   
PRD_900012 C11 O47  SING N N 9   
PRD_900012 C11 O51  SING N N 10  
PRD_900012 C37 C27  SING N N 11  
PRD_900012 C37 C47  SING N N 12  
PRD_900012 C27 C17  SING N N 13  
PRD_900012 C41 O41  SING N N 14  
PRD_900012 C41 C51  SING N N 15  
PRD_900012 O47 C47  SING N N 16  
PRD_900012 O51 C51  SING N N 17  
PRD_900012 C22 C12  SING N N 18  
PRD_900012 C22 C32  SING N N 19  
PRD_900012 C47 C57  SING N N 20  
PRD_900012 C12 O41  SING N N 21  
PRD_900012 C12 O52  SING N N 22  
PRD_900012 C51 C61  SING N N 23  
PRD_900012 O61 C61  SING N N 24  
PRD_900012 C17 O57  SING N N 25  
PRD_900012 C17 O46  SING N N 26  
PRD_900012 O36 C36  SING N N 27  
PRD_900012 O52 C52  SING N N 28  
PRD_900012 O32 C32  SING N N 29  
PRD_900012 C32 C42  SING N N 30  
PRD_900012 C57 O57  SING N N 31  
PRD_900012 C57 C67  SING N N 32  
PRD_900012 O67 C67  SING N N 33  
PRD_900012 O46 C46  SING N N 34  
PRD_900012 C36 C46  SING N N 35  
PRD_900012 C36 C26  SING N N 36  
PRD_900012 C42 C52  SING N N 37  
PRD_900012 C42 O42  SING N N 38  
PRD_900012 C52 C62  SING N N 39  
PRD_900012 C46 C56  SING N N 40  
PRD_900012 O62 C62  SING N N 41  
PRD_900012 C26 O26  SING N N 42  
PRD_900012 C26 C16  SING N N 43  
PRD_900012 O42 C13  SING N N 44  
PRD_900012 O66 C66  SING N N 45  
PRD_900012 C56 C66  SING N N 46  
PRD_900012 C56 O56  SING N N 47  
PRD_900012 O56 C16  SING N N 48  
PRD_900012 C16 O45  SING N N 49  
PRD_900012 C13 O53  SING N N 50  
PRD_900012 C13 C23  SING N N 51  
PRD_900012 O23 C23  SING N N 52  
PRD_900012 O45 C45  SING N N 53  
PRD_900012 O63 C63  SING N N 54  
PRD_900012 O53 C53  SING N N 55  
PRD_900012 C23 C33  SING N N 56  
PRD_900012 C53 C63  SING N N 57  
PRD_900012 C53 C43  SING N N 58  
PRD_900012 O35 C35  SING N N 59  
PRD_900012 C33 C43  SING N N 60  
PRD_900012 C33 O33  SING N N 61  
PRD_900012 C45 C35  SING N N 62  
PRD_900012 C45 C55  SING N N 63  
PRD_900012 C35 C25  SING N N 64  
PRD_900012 C43 O43  SING N N 65  
PRD_900012 O43 C14  SING N N 66  
PRD_900012 C55 C65  SING N N 67  
PRD_900012 C55 O55  SING N N 68  
PRD_900012 C65 O65  SING N N 69  
PRD_900012 O64 C64  SING N N 70  
PRD_900012 O44 C15  SING N N 71  
PRD_900012 O44 C44  SING N N 72  
PRD_900012 C25 O25  SING N N 73  
PRD_900012 C25 C15  SING N N 74  
PRD_900012 C54 C64  SING N N 75  
PRD_900012 C54 C44  SING N N 76  
PRD_900012 C54 O54  SING N N 77  
PRD_900012 C34 C44  SING N N 78  
PRD_900012 C34 C24  SING N N 79  
PRD_900012 C34 O34  SING N N 80  
PRD_900012 C14 O54  SING N N 81  
PRD_900012 C14 C24  SING N N 82  
PRD_900012 O55 C15  SING N N 83  
PRD_900012 O24 C24  SING N N 84  
PRD_900012 C11 H11  SING N N 85  
PRD_900012 C21 H21  SING N N 86  
PRD_900012 O21 HO21 SING N N 87  
PRD_900012 C31 H31  SING N N 88  
PRD_900012 O31 HO31 SING N N 89  
PRD_900012 C41 H41  SING N N 90  
PRD_900012 C51 H51  SING N N 91  
PRD_900012 C61 H611 SING N N 92  
PRD_900012 C61 H612 SING N N 93  
PRD_900012 O61 HO61 SING N N 94  
PRD_900012 C12 H12  SING N N 95  
PRD_900012 C22 H22  SING N N 96  
PRD_900012 O22 HO22 SING N N 97  
PRD_900012 C32 H32  SING N N 98  
PRD_900012 O32 HO32 SING N N 99  
PRD_900012 C42 H42  SING N N 100 
PRD_900012 C52 H52  SING N N 101 
PRD_900012 C62 H621 SING N N 102 
PRD_900012 C62 H622 SING N N 103 
PRD_900012 O62 HO62 SING N N 104 
PRD_900012 C13 H13  SING N N 105 
PRD_900012 C23 H23  SING N N 106 
PRD_900012 O23 HO23 SING N N 107 
PRD_900012 C33 H33  SING N N 108 
PRD_900012 O33 HO33 SING N N 109 
PRD_900012 C43 H43  SING N N 110 
PRD_900012 C53 H53  SING N N 111 
PRD_900012 C63 H632 SING N N 112 
PRD_900012 C63 H631 SING N N 113 
PRD_900012 O63 HO63 SING N N 114 
PRD_900012 C14 H14  SING N N 115 
PRD_900012 C24 H24  SING N N 116 
PRD_900012 O24 HO24 SING N N 117 
PRD_900012 C34 H34  SING N N 118 
PRD_900012 O34 HO34 SING N N 119 
PRD_900012 C44 H44  SING N N 120 
PRD_900012 C54 H54  SING N N 121 
PRD_900012 C64 H642 SING N N 122 
PRD_900012 C64 H641 SING N N 123 
PRD_900012 O64 HO64 SING N N 124 
PRD_900012 C15 H15  SING N N 125 
PRD_900012 C25 H25  SING N N 126 
PRD_900012 O25 HO25 SING N N 127 
PRD_900012 C35 H35  SING N N 128 
PRD_900012 O35 HO35 SING N N 129 
PRD_900012 C45 H45  SING N N 130 
PRD_900012 C55 H55  SING N N 131 
PRD_900012 C65 H651 SING N N 132 
PRD_900012 C65 H652 SING N N 133 
PRD_900012 O65 HO65 SING N N 134 
PRD_900012 C16 H16  SING N N 135 
PRD_900012 C26 H26  SING N N 136 
PRD_900012 O26 HO26 SING N N 137 
PRD_900012 C36 H36  SING N N 138 
PRD_900012 O36 HO36 SING N N 139 
PRD_900012 C46 H46  SING N N 140 
PRD_900012 C56 H56  SING N N 141 
PRD_900012 C66 H662 SING N N 142 
PRD_900012 C66 H661 SING N N 143 
PRD_900012 O66 HO66 SING N N 144 
PRD_900012 C17 H17  SING N N 145 
PRD_900012 C27 H27  SING N N 146 
PRD_900012 O27 HO27 SING N N 147 
PRD_900012 C37 H37  SING N N 148 
PRD_900012 O37 HO37 SING N N 149 
PRD_900012 C47 H47  SING N N 150 
PRD_900012 C57 H57  SING N N 151 
PRD_900012 C67 H671 SING N N 152 
PRD_900012 C67 H672 SING N N 153 
PRD_900012 O67 HO67 SING N N 154 
# 
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 
PRD_900012 SMILES           ACDLabs              12.01 
;C21OC8C(C(C(OC7C(C(C(OC6C(C(C(OC5C(C(C(OC4C(C(C(OC3C(C(C(OC(C(C1O)O)C(CO)O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)OC6CO)O)O)OC7
 CO)O)O)OC8CO)O)O
;
PRD_900012 InChI            InChI                1.03  
;InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)

76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)6

5-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,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-/m1/s1
;
PRD_900012 InChIKey         InChI                1.03  WHGYBXFWUBPSRW-FOUAGVGXSA-N                                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_900012 SMILES_CANONICAL CACTVS               3.385 
;OC[C@H]1O[C@@H]2O[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[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O
;
PRD_900012 SMILES           CACTVS               3.385 
;OC[CH]1O[CH]2O[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[CH]8CO)O[CH]1[CH](O)[CH]2O
;
PRD_900012 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 
;C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O
;
PRD_900012 SMILES           "OpenEye OEToolkits" 2.0.7 
;C(C1C2C(C(C(O1)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(O2)C(C8O)O)CO)CO
 )CO)CO)CO)CO)O)O)O
;
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900012 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        
;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R

,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacycl

o[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-t
 etradecol (non-preferred name)
;
# 
