data_SWI
# 
_chem_comp.id                                    SWI 
_chem_comp.name                                  "SWINHOLIDE A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C78 H132 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1389.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SWI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1YXQ 
_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 
SWI O11  O11  O 0 1 N N N 10.140 -6.835  22.696 ? ? ? O11  SWI 1   
SWI C40  C40  C 0 1 N N N 10.847 -5.932  22.962 ? ? ? C40  SWI 2   
SWI O7   O7   O 0 1 N N N 12.170 -6.231  23.111 ? ? ? O7   SWI 3   
SWI C21  C21  C 0 1 N N S 12.467 -7.673  22.786 ? ? ? C21  SWI 4   
SWI C22  C22  C 0 1 N N S 11.801 -8.265  24.067 ? ? ? C22  SWI 5   
SWI C23  C23  C 0 1 N N S 12.754 -8.824  24.991 ? ? ? C23  SWI 6   
SWI C24  C24  C 0 1 N N S 12.081 -9.611  26.151 ? ? ? C24  SWI 7   
SWI C25  C25  C 0 1 N N N 12.163 -11.047 25.958 ? ? ? C25  SWI 8   
SWI C26  C26  C 0 1 N N N 12.436 -11.821 27.052 ? ? ? C26  SWI 9   
SWI C27  C27  C 0 1 N N S 12.980 -13.130 26.713 ? ? ? C27  SWI 10  
SWI O9   O9   O 0 1 N N N 12.280 -13.890 25.853 ? ? ? O9   SWI 11  
SWI C31  C31  C 0 1 N N S 11.011 -14.339 26.226 ? ? ? C31  SWI 12  
SWI C32  C32  C 0 1 N N N 10.252 -15.052 25.097 ? ? ? C32  SWI 13  
SWI C30  C30  C 0 1 N N N 11.121 -15.266 27.424 ? ? ? C30  SWI 14  
SWI C29  C29  C 0 1 N N R 11.850 -14.558 28.559 ? ? ? C29  SWI 15  
SWI O10  O10  O 0 1 N N N 11.925 -15.448 29.739 ? ? ? O10  SWI 16  
SWI C39  C39  C 0 1 N N N 13.166 -16.125 30.087 ? ? ? C39  SWI 17  
SWI C28  C28  C 0 1 N N N 13.234 -14.020 27.951 ? ? ? C28  SWI 18  
SWI C37  C37  C 0 1 N N N 10.686 -9.272  26.587 ? ? ? C37  SWI 19  
SWI O8   O8   O 0 1 N N N 13.900 -8.003  25.067 ? ? ? O8   SWI 20  
SWI C36  C36  C 0 1 N N N 10.579 -9.109  23.893 ? ? ? C36  SWI 21  
SWI C20  C20  C 0 1 N N S 13.919 -7.520  22.090 ? ? ? C20  SWI 22  
SWI C35  C35  C 0 1 N N N 14.628 -8.838  21.785 ? ? ? C35  SWI 23  
SWI C19  C19  C 0 1 N N R 13.692 -6.685  20.766 ? ? ? C19  SWI 24  
SWI O6   O6   O 0 1 N N N 12.737 -7.470  19.993 ? ? ? O6   SWI 25  
SWI C18  C18  C 0 1 N N N 14.877 -6.405  19.917 ? ? ? C18  SWI 26  
SWI C17  C17  C 0 1 N N S 16.023 -5.643  20.638 ? ? ? C17  SWI 27  
SWI O5   O5   O 0 1 N N N 15.474 -4.595  21.354 ? ? ? O5   SWI 28  
SWI C16  C16  C 0 1 N N S 17.074 -5.111  19.656 ? ? ? C16  SWI 29  
SWI C34  C34  C 0 1 N N N 17.667 -6.293  18.793 ? ? ? C34  SWI 30  
SWI C15  C15  C 0 1 N N S 18.123 -4.338  20.409 ? ? ? C15  SWI 31  
SWI O4   O4   O 0 1 N N N 18.912 -5.350  21.069 ? ? ? O4   SWI 32  
SWI C38  C38  C 0 1 N N N 19.662 -4.835  22.209 ? ? ? C38  SWI 33  
SWI C14  C14  C 0 1 N N N 18.905 -3.389  19.533 ? ? ? C14  SWI 34  
SWI C13  C13  C 0 1 N N S 18.315 -2.059  19.206 ? ? ? C13  SWI 35  
SWI C12  C12  C 0 1 N N N 19.316 -1.117  18.548 ? ? ? C12  SWI 36  
SWI C11  C11  C 0 1 N N N 18.417 -0.011  18.163 ? ? ? C11  SWI 37  
SWI C10  C10  C 0 1 N N N 17.586 0.463   18.989 ? ? ? C10  SWI 38  
SWI O3   O3   O 0 1 N N N 18.098 -1.380  20.460 ? ? ? O3   SWI 39  
SWI C9   C9   C 0 1 N N R 17.401 -0.060  20.428 ? ? ? C9   SWI 40  
SWI C8   C8   C 0 1 N N N 15.895 -0.217  20.532 ? ? ? C8   SWI 41  
SWI C7   C7   C 0 1 N N S 15.482 -0.846  21.787 ? ? ? C7   SWI 42  
SWI O2   O2   O 0 1 N N N 15.942 0.049   22.920 ? ? ? O2   SWI 43  
SWI C6   C6   C 0 1 N N N 14.080 -1.036  22.153 ? ? ? C6   SWI 44  
SWI C5   C5   C 0 1 N N N 13.226 -2.042  21.394 ? ? ? C5   SWI 45  
SWI C4   C4   C 0 1 N N N 12.177 -1.767  20.542 ? ? ? C4   SWI 46  
SWI C33  C33  C 0 1 N N N 11.612 -0.350  20.378 ? ? ? C33  SWI 47  
SWI C3   C3   C 0 1 N N N 11.366 -2.711  19.820 ? ? ? C3   SWI 48  
SWI C2   C2   C 0 1 N N N 11.756 -3.805  19.320 ? ? ? C2   SWI 49  
SWI C1   C1   C 0 1 N N N 10.860 -4.820  18.614 ? ? ? C1   SWI 50  
SWI O1   O1   O 0 1 N N N 11.448 -5.797  18.404 ? ? ? O1   SWI 51  
SWI C41  C41  C 0 1 N N N 10.569 -4.487  23.077 ? ? ? C41  SWI 52  
SWI C42  C42  C 0 1 N N N 9.321  -3.837  22.893 ? ? ? C42  SWI 53  
SWI C43  C43  C 0 1 N N N 9.225  -2.344  23.001 ? ? ? C43  SWI 54  
SWI C72  C72  C 0 1 N N N 10.423 -1.775  23.804 ? ? ? C72  SWI 55  
SWI C44  C44  C 0 1 N N N 8.508  -1.421  22.463 ? ? ? C44  SWI 56  
SWI C45  C45  C 0 1 N N N 7.281  -1.198  21.804 ? ? ? C45  SWI 57  
SWI C46  C46  C 0 1 N N R 6.439  -0.567  22.920 ? ? ? C46  SWI 58  
SWI O12  O12  O 0 1 N N N 5.517  0.394   22.319 ? ? ? O12  SWI 59  
SWI C47  C47  C 0 1 N N N 5.767  -1.484  23.888 ? ? ? C47  SWI 60  
SWI C48  C48  C 0 1 N N R 4.323  -1.304  24.322 ? ? ? C48  SWI 61  
SWI O13  O13  O 0 1 N N N 3.420  -2.207  23.509 ? ? ? O13  SWI 62  
SWI C52  C52  C 0 1 N N S 3.493  -3.615  23.975 ? ? ? C52  SWI 63  
SWI C51  C51  C 0 1 N N N 2.771  -3.503  25.282 ? ? ? C51  SWI 64  
SWI C50  C50  C 0 1 N N N 3.234  -2.420  26.117 ? ? ? C50  SWI 65  
SWI C49  C49  C 0 1 N N N 4.260  -1.679  25.794 ? ? ? C49  SWI 66  
SWI C53  C53  C 0 1 N N N 2.622  -4.327  22.966 ? ? ? C53  SWI 67  
SWI C54  C54  C 0 1 N N S 3.411  -4.625  21.674 ? ? ? C54  SWI 68  
SWI O14  O14  O 0 1 N N N 2.583  -5.030  20.610 ? ? ? O14  SWI 69  
SWI C77  C77  C 0 1 N N N 2.031  -3.807  19.912 ? ? ? C77  SWI 70  
SWI C55  C55  C 0 1 N N S 4.472  -5.746  21.880 ? ? ? C55  SWI 71  
SWI C73  C73  C 0 1 N N N 3.819  -7.103  21.836 ? ? ? C73  SWI 72  
SWI C56  C56  C 0 1 N N S 5.570  -5.611  20.736 ? ? ? C56  SWI 73  
SWI O15  O15  O 0 1 N N N 6.076  -4.231  20.759 ? ? ? O15  SWI 74  
SWI C57  C57  C 0 1 N N N 6.623  -6.539  20.893 ? ? ? C57  SWI 75  
SWI C58  C58  C 0 1 N N R 7.757  -6.360  19.968 ? ? ? C58  SWI 76  
SWI O16  O16  O 0 1 N N N 8.640  -7.504  20.244 ? ? ? O16  SWI 77  
SWI C59  C59  C 0 1 N N S 7.524  -6.247  18.523 ? ? ? C59  SWI 78  
SWI C74  C74  C 0 1 N N N 6.852  -7.513  17.927 ? ? ? C74  SWI 79  
SWI C60  C60  C 0 1 N N S 8.869  -5.909  17.769 ? ? ? C60  SWI 80  
SWI O17  O17  O 0 1 N N N 9.490  -4.696  18.332 ? ? ? O17  SWI 81  
SWI C61  C61  C 0 1 N N S 8.712  -5.871  16.266 ? ? ? C61  SWI 82  
SWI C75  C75  C 0 1 N N N 7.843  -4.681  15.789 ? ? ? C75  SWI 83  
SWI C62  C62  C 0 1 N N S 10.072 -6.041  15.497 ? ? ? C62  SWI 84  
SWI O18  O18  O 0 1 N N N 10.999 -6.823  16.146 ? ? ? O18  SWI 85  
SWI C63  C63  C 0 1 N N R 10.272 -6.320  14.108 ? ? ? C63  SWI 86  
SWI C76  C76  C 0 1 N N N 11.096 -5.203  13.401 ? ? ? C76  SWI 87  
SWI C64  C64  C 0 1 N N N 9.028  -6.726  13.290 ? ? ? C64  SWI 88  
SWI C65  C65  C 0 1 N N N 9.340  -7.105  11.859 ? ? ? C65  SWI 89  
SWI C66  C66  C 0 1 N N S 8.757  -8.466  11.379 ? ? ? C66  SWI 90  
SWI O19  O19  O 0 1 N N N 9.485  -9.593  11.869 ? ? ? O19  SWI 91  
SWI C70  C70  C 0 1 N N S 10.792 -9.773  11.377 ? ? ? C70  SWI 92  
SWI C71  C71  C 0 1 N N N 11.290 -11.112 12.021 ? ? ? C71  SWI 93  
SWI C69  C69  C 0 1 N N N 10.775 -9.837  9.812  ? ? ? C69  SWI 94  
SWI C68  C68  C 0 1 N N R 10.083 -8.700  9.301  ? ? ? C68  SWI 95  
SWI C67  C67  C 0 1 N N N 8.732  -8.510  9.862  ? ? ? C67  SWI 96  
SWI O20  O20  O 0 1 N N N 9.929  -8.768  7.805  ? ? ? O20  SWI 97  
SWI C78  C78  C 0 1 N N N 10.196 -7.639  6.921  ? ? ? C78  SWI 98  
SWI H21  H21  H 0 1 N N N 12.143 -8.465  22.071 ? ? ? H21  SWI 99  
SWI H22  H22  H 0 1 N N N 11.368 -7.351  24.538 ? ? ? H22  SWI 100 
SWI H23  H23  H 0 1 N N N 13.311 -9.737  24.678 ? ? ? H23  SWI 101 
SWI H24  H24  H 0 1 N N N 12.711 -9.242  26.993 ? ? ? H24  SWI 102 
SWI H251 1H25 H 0 0 N N N 11.223 -11.407 25.478 ? ? ? H251 SWI 103 
SWI H252 2H25 H 0 0 N N N 12.906 -11.268 25.156 ? ? ? H252 SWI 104 
SWI H261 1H26 H 0 0 N N N 13.110 -11.283 27.758 ? ? ? H261 SWI 105 
SWI H262 2H26 H 0 0 N N N 11.533 -11.923 27.699 ? ? ? H262 SWI 106 
SWI H27  H27  H 0 1 N N N 13.921 -12.816 26.204 ? ? ? H27  SWI 107 
SWI H31  H31  H 0 1 N N N 10.422 -13.428 26.484 ? ? ? H31  SWI 108 
SWI H321 1H32 H 0 0 N N N 9.239  -15.410 25.394 ? ? ? H321 SWI 109 
SWI H322 2H32 H 0 0 N N N 10.189 -14.401 24.193 ? ? ? H322 SWI 110 
SWI H323 3H32 H 0 0 N N N 10.859 -15.889 24.682 ? ? ? H323 SWI 111 
SWI H301 1H30 H 0 0 N N N 10.127 -15.657 27.743 ? ? ? H301 SWI 112 
SWI H302 2H30 H 0 0 N N N 11.599 -16.237 27.159 ? ? ? H302 SWI 113 
SWI H29  H29  H 0 1 N N N 11.317 -13.663 28.958 ? ? ? H29  SWI 114 
SWI H391 1H39 H 0 0 N N N 13.222 -16.795 30.976 ? ? ? H391 SWI 115 
SWI H392 2H39 H 0 0 N N N 13.508 -16.700 29.195 ? ? ? H392 SWI 116 
SWI H393 3H39 H 0 0 N N N 13.966 -15.354 30.182 ? ? ? H393 SWI 117 
SWI H281 1H28 H 0 0 N N N 13.936 -14.855 27.721 ? ? ? H281 SWI 118 
SWI H282 2H28 H 0 0 N N N 13.845 -13.492 28.720 ? ? ? H282 SWI 119 
SWI H371 1H37 H 0 0 N N N 10.203 -9.836  27.418 ? ? ? H371 SWI 120 
SWI H372 2H37 H 0 0 N N N 10.650 -8.185  26.833 ? ? ? H372 SWI 121 
SWI H373 3H37 H 0 0 N N N 10.018 -9.322  25.695 ? ? ? H373 SWI 122 
SWI HO8  HO8  H 0 1 N N N 14.528 -8.371  25.676 ? ? ? HO8  SWI 123 
SWI H361 1H36 H 0 0 N N N 10.103 -9.532  24.808 ? ? ? H361 SWI 124 
SWI H362 2H36 H 0 0 N N N 9.816  -8.535  23.315 ? ? ? H362 SWI 125 
SWI H363 3H36 H 0 0 N N N 10.804 -9.937  23.181 ? ? ? H363 SWI 126 
SWI H20  H20  H 0 1 N N N 14.602 -7.010  22.808 ? ? ? H20  SWI 127 
SWI H351 1H35 H 0 0 N N N 15.628 -8.732  21.305 ? ? ? H351 SWI 128 
SWI H352 2H35 H 0 0 N N N 14.706 -9.456  22.709 ? ? ? H352 SWI 129 
SWI H353 3H35 H 0 0 N N N 13.971 -9.494  21.167 ? ? ? H353 SWI 130 
SWI H19  H19  H 0 1 N N N 13.359 -5.666  21.073 ? ? ? H19  SWI 131 
SWI HO6  HO6  H 0 1 N N N 12.600 -6.968  19.197 ? ? ? HO6  SWI 132 
SWI H181 1H18 H 0 0 N N N 15.262 -7.349  19.466 ? ? ? H181 SWI 133 
SWI H182 2H18 H 0 0 N N N 14.571 -5.861  18.992 ? ? ? H182 SWI 134 
SWI H17  H17  H 0 1 N N N 16.544 -6.355  21.318 ? ? ? H17  SWI 135 
SWI HO5  HO5  H 0 1 N N N 16.174 -4.129  21.794 ? ? ? HO5  SWI 136 
SWI H16  H16  H 0 1 N N N 16.603 -4.403  18.933 ? ? ? H16  SWI 137 
SWI H341 1H34 H 0 0 N N N 18.431 -5.906  18.079 ? ? ? H341 SWI 138 
SWI H342 2H34 H 0 0 N N N 18.072 -7.111  19.432 ? ? ? H342 SWI 139 
SWI H343 3H34 H 0 0 N N N 16.867 -6.870  18.273 ? ? ? H343 SWI 140 
SWI H15  H15  H 0 1 N N N 17.682 -3.636  21.155 ? ? ? H15  SWI 141 
SWI H381 1H38 H 0 0 N N N 20.271 -5.617  22.719 ? ? ? H381 SWI 142 
SWI H382 2H38 H 0 0 N N N 20.296 -3.968  21.909 ? ? ? H382 SWI 143 
SWI H383 3H38 H 0 0 N N N 18.985 -4.323  22.932 ? ? ? H383 SWI 144 
SWI H141 1H14 H 0 0 N N N 19.914 -3.234  19.981 ? ? ? H141 SWI 145 
SWI H142 2H14 H 0 0 N N N 19.167 -3.909  18.582 ? ? ? H142 SWI 146 
SWI H13  H13  H 0 1 N N N 17.427 -2.252  18.559 ? ? ? H13  SWI 147 
SWI H121 1H12 H 0 0 N N N 20.196 -0.832  19.170 ? ? ? H121 SWI 148 
SWI H122 2H12 H 0 0 N N N 19.926 -1.555  17.724 ? ? ? H122 SWI 149 
SWI H11  H11  H 0 1 N N N 18.362 0.498   17.186 ? ? ? H11  SWI 150 
SWI H10  H10  H 0 1 N N N 17.053 1.285   18.483 ? ? ? H10  SWI 151 
SWI H9   H9   H 0 1 N N N 17.798 0.575   21.253 ? ? ? H9   SWI 152 
SWI H81  1H8  H 0 1 N N N 15.378 0.760   20.384 ? ? ? H81  SWI 153 
SWI H82  2H8  H 0 1 N N N 15.487 -0.769  19.653 ? ? ? H82  SWI 154 
SWI H7   H7   H 0 1 N N N 15.908 -1.863  21.626 ? ? ? H7   SWI 155 
SWI HO2  HO2  H 0 1 N N N 15.673 -0.359  23.734 ? ? ? HO2  SWI 156 
SWI H61A 1H6  H 0 0 N N N 14.028 -1.278  23.240 ? ? ? H61A SWI 157 
SWI H62A 2H6  H 0 0 N N N 13.569 -0.045  22.121 ? ? ? H62A SWI 158 
SWI H5   H5   H 0 1 N N N 13.391 -3.129  21.473 ? ? ? H5   SWI 159 
SWI H331 1H33 H 0 0 N N N 10.763 -0.127  19.689 ? ? ? H331 SWI 160 
SWI H332 2H33 H 0 0 N N N 11.334 0.024   21.390 ? ? ? H332 SWI 161 
SWI H333 3H33 H 0 0 N N N 12.457 0.323   20.104 ? ? ? H333 SWI 162 
SWI H3   H3   H 0 1 N N N 10.289 -2.576  19.621 ? ? ? H3   SWI 163 
SWI H2   H2   H 0 1 N N N 12.843 -3.871  19.494 ? ? ? H2   SWI 164 
SWI H41  H41  H 0 1 N N N 11.398 -3.806  23.332 ? ? ? H41  SWI 165 
SWI H42  H42  H 0 1 N N N 8.448  -4.475  22.672 ? ? ? H42  SWI 166 
SWI H721 1H72 H 0 0 N N N 10.351 -0.665  23.884 ? ? ? H721 SWI 167 
SWI H722 2H72 H 0 0 N N N 10.515 -2.256  24.805 ? ? ? H722 SWI 168 
SWI H723 3H72 H 0 0 N N N 11.399 -2.096  23.372 ? ? ? H723 SWI 169 
SWI H44  H44  H 0 1 N N N 9.151  -0.538  22.615 ? ? ? H44  SWI 170 
SWI H451 1H45 H 0 0 N N N 7.348  -0.600  20.865 ? ? ? H451 SWI 171 
SWI H452 2H45 H 0 0 N N N 6.831  -2.097  21.321 ? ? ? H452 SWI 172 
SWI H46  H46  H 0 1 N N N 7.169  -0.061  23.593 ? ? ? H46  SWI 173 
SWI HO12 2HO1 H 0 0 N N N 4.995  0.784   23.010 ? ? ? HO12 SWI 174 
SWI H471 1H47 H 0 0 N N N 5.872  -2.522  23.494 ? ? ? H471 SWI 175 
SWI H472 2H47 H 0 0 N N N 6.392  -1.515  24.810 ? ? ? H472 SWI 176 
SWI H48  H48  H 0 1 N N N 3.981  -0.254  24.163 ? ? ? H48  SWI 177 
SWI H52  H52  H 0 1 N N N 4.487  -4.110  24.072 ? ? ? H52  SWI 178 
SWI H511 1H51 H 0 0 N N N 1.671  -3.427  25.116 ? ? ? H511 SWI 179 
SWI H512 2H51 H 0 0 N N N 2.811  -4.469  25.836 ? ? ? H512 SWI 180 
SWI H50  H50  H 0 1 N N N 2.767  -2.136  27.075 ? ? ? H50  SWI 181 
SWI H49  H49  H 0 1 N N N 4.948  -1.417  26.615 ? ? ? H49  SWI 182 
SWI H531 1H53 H 0 0 N N N 2.166  -5.250  23.393 ? ? ? H531 SWI 183 
SWI H532 2H53 H 0 0 N N N 1.685  -3.759  22.755 ? ? ? H532 SWI 184 
SWI H54  H54  H 0 1 N N N 3.906  -3.659  21.420 ? ? ? H54  SWI 185 
SWI H771 1H77 H 0 0 N N N 1.375  -4.127  19.069 ? ? ? H771 SWI 186 
SWI H772 2H77 H 0 0 N N N 1.507  -3.118  20.616 ? ? ? H772 SWI 187 
SWI H773 3H77 H 0 0 N N N 2.836  -3.111  19.579 ? ? ? H773 SWI 188 
SWI H55  H55  H 0 1 N N N 4.954  -5.637  22.879 ? ? ? H55  SWI 189 
SWI H731 1H73 H 0 0 N N N 4.578  -7.905  21.983 ? ? ? H731 SWI 190 
SWI H732 2H73 H 0 0 N N N 2.981  -7.184  22.567 ? ? ? H732 SWI 191 
SWI H733 3H73 H 0 0 N N N 3.234  -7.252  20.898 ? ? ? H733 SWI 192 
SWI H56  H56  H 0 1 N N N 5.103  -5.840  19.749 ? ? ? H56  SWI 193 
SWI HO15 5HO1 H 0 0 N N N 6.731  -4.150  20.076 ? ? ? HO15 SWI 194 
SWI H571 1H57 H 0 0 N N N 6.983  -6.536  21.948 ? ? ? H571 SWI 195 
SWI H572 2H57 H 0 0 N N N 6.231  -7.580  20.823 ? ? ? H572 SWI 196 
SWI H58  H58  H 0 1 N N N 8.162  -5.342  20.177 ? ? ? H58  SWI 197 
SWI HO16 6HO1 H 0 0 N N N 9.370  -7.388  19.648 ? ? ? HO16 SWI 198 
SWI H59  H59  H 0 1 N N N 6.807  -5.406  18.370 ? ? ? H59  SWI 199 
SWI H741 1H74 H 0 0 N N N 6.675  -7.427  16.829 ? ? ? H741 SWI 200 
SWI H742 2H74 H 0 0 N N N 7.439  -8.429  18.167 ? ? ? H742 SWI 201 
SWI H743 3H74 H 0 0 N N N 5.907  -7.757  18.467 ? ? ? H743 SWI 202 
SWI H60  H60  H 0 1 N N N 9.578  -6.750  17.947 ? ? ? H60  SWI 203 
SWI H61  H61  H 0 1 N N N 8.128  -6.778  15.984 ? ? ? H61  SWI 204 
SWI H751 1H75 H 0 0 N N N 7.727  -4.653  14.680 ? ? ? H751 SWI 205 
SWI H752 2H75 H 0 0 N N N 6.849  -4.681  16.295 ? ? ? H752 SWI 206 
SWI H753 3H75 H 0 0 N N N 8.241  -3.713  16.175 ? ? ? H753 SWI 207 
SWI H62  H62  H 0 1 N N N 10.159 -4.929  15.513 ? ? ? H62  SWI 208 
SWI HO18 8HO1 H 0 0 N N N 11.821 -6.925  15.681 ? ? ? HO18 SWI 209 
SWI H63  H63  H 0 1 N N N 10.874 -7.258  14.127 ? ? ? H63  SWI 210 
SWI H761 1H76 H 0 0 N N N 11.251 -5.420  12.318 ? ? ? H761 SWI 211 
SWI H762 2H76 H 0 0 N N N 10.629 -4.201  13.549 ? ? ? H762 SWI 212 
SWI H763 3H76 H 0 0 N N N 12.065 -5.024  13.921 ? ? ? H763 SWI 213 
SWI H641 1H64 H 0 0 N N N 8.470  -7.544  13.801 ? ? ? H641 SWI 214 
SWI H642 2H64 H 0 0 N N N 8.254  -5.923  13.325 ? ? ? H642 SWI 215 
SWI H651 1H65 H 0 0 N N N 9.017  -6.289  11.170 ? ? ? H651 SWI 216 
SWI H652 2H65 H 0 0 N N N 10.442 -7.082  11.691 ? ? ? H652 SWI 217 
SWI H66  H66  H 0 1 N N N 7.724  -8.533  11.793 ? ? ? H66  SWI 218 
SWI H70  H70  H 0 1 N N N 11.473 -8.930  11.639 ? ? ? H70  SWI 219 
SWI H711 1H71 H 0 0 N N N 12.325 -11.254 11.631 ? ? ? H711 SWI 220 
SWI H712 2H71 H 0 0 N N N 11.220 -11.130 13.133 ? ? ? H712 SWI 221 
SWI H713 3H71 H 0 0 N N N 10.615 -11.979 11.835 ? ? ? H713 SWI 222 
SWI H691 1H69 H 0 0 N N N 11.798 -9.936  9.382  ? ? ? H691 SWI 223 
SWI H692 2H69 H 0 0 N N N 10.350 -10.795 9.433  ? ? ? H692 SWI 224 
SWI H68  H68  H 0 1 N N N 10.724 -7.841  9.607  ? ? ? H68  SWI 225 
SWI H671 1H67 H 0 0 N N N 8.023  -9.286  9.488  ? ? ? H671 SWI 226 
SWI H672 2H67 H 0 0 N N N 8.238  -7.605  9.436  ? ? ? H672 SWI 227 
SWI H781 1H78 H 0 0 N N N 10.081 -7.689  5.813  ? ? ? H781 SWI 228 
SWI H782 2H78 H 0 0 N N N 9.577  -6.783  7.279  ? ? ? H782 SWI 229 
SWI H783 3H78 H 0 0 N N N 11.233 -7.290  7.132  ? ? ? H783 SWI 230 
# 
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 
SWI O11 C40  DOUB N N 1   
SWI C40 O7   SING N N 2   
SWI C40 C41  SING N N 3   
SWI O7  C21  SING N N 4   
SWI C21 C22  SING N N 5   
SWI C21 C20  SING N N 6   
SWI C21 H21  SING N N 7   
SWI C22 C23  SING N N 8   
SWI C22 C36  SING N N 9   
SWI C22 H22  SING N N 10  
SWI C23 C24  SING N N 11  
SWI C23 O8   SING N N 12  
SWI C23 H23  SING N N 13  
SWI C24 C25  SING N N 14  
SWI C24 C37  SING N N 15  
SWI C24 H24  SING N N 16  
SWI C25 C26  SING N N 17  
SWI C25 H251 SING N N 18  
SWI C25 H252 SING N N 19  
SWI C26 C27  SING N N 20  
SWI C26 H261 SING N N 21  
SWI C26 H262 SING N N 22  
SWI C27 O9   SING N N 23  
SWI C27 C28  SING N N 24  
SWI C27 H27  SING N N 25  
SWI O9  C31  SING N N 26  
SWI C31 C32  SING N N 27  
SWI C31 C30  SING N N 28  
SWI C31 H31  SING N N 29  
SWI C32 H321 SING N N 30  
SWI C32 H322 SING N N 31  
SWI C32 H323 SING N N 32  
SWI C30 C29  SING N N 33  
SWI C30 H301 SING N N 34  
SWI C30 H302 SING N N 35  
SWI C29 O10  SING N N 36  
SWI C29 C28  SING N N 37  
SWI C29 H29  SING N N 38  
SWI O10 C39  SING N N 39  
SWI C39 H391 SING N N 40  
SWI C39 H392 SING N N 41  
SWI C39 H393 SING N N 42  
SWI C28 H281 SING N N 43  
SWI C28 H282 SING N N 44  
SWI C37 H371 SING N N 45  
SWI C37 H372 SING N N 46  
SWI C37 H373 SING N N 47  
SWI O8  HO8  SING N N 48  
SWI C36 H361 SING N N 49  
SWI C36 H362 SING N N 50  
SWI C36 H363 SING N N 51  
SWI C20 C35  SING N N 52  
SWI C20 C19  SING N N 53  
SWI C20 H20  SING N N 54  
SWI C35 H351 SING N N 55  
SWI C35 H352 SING N N 56  
SWI C35 H353 SING N N 57  
SWI C19 O6   SING N N 58  
SWI C19 C18  SING N N 59  
SWI C19 H19  SING N N 60  
SWI O6  HO6  SING N N 61  
SWI C18 C17  SING N N 62  
SWI C18 H181 SING N N 63  
SWI C18 H182 SING N N 64  
SWI C17 O5   SING N N 65  
SWI C17 C16  SING N N 66  
SWI C17 H17  SING N N 67  
SWI O5  HO5  SING N N 68  
SWI C16 C34  SING N N 69  
SWI C16 C15  SING N N 70  
SWI C16 H16  SING N N 71  
SWI C34 H341 SING N N 72  
SWI C34 H342 SING N N 73  
SWI C34 H343 SING N N 74  
SWI C15 O4   SING N N 75  
SWI C15 C14  SING N N 76  
SWI C15 H15  SING N N 77  
SWI O4  C38  SING N N 78  
SWI C38 H381 SING N N 79  
SWI C38 H382 SING N N 80  
SWI C38 H383 SING N N 81  
SWI C14 C13  SING N N 82  
SWI C14 H141 SING N N 83  
SWI C14 H142 SING N N 84  
SWI C13 C12  SING N N 85  
SWI C13 O3   SING N N 86  
SWI C13 H13  SING N N 87  
SWI C12 C11  SING N N 88  
SWI C12 H121 SING N N 89  
SWI C12 H122 SING N N 90  
SWI C11 C10  DOUB N N 91  
SWI C11 H11  SING N N 92  
SWI C10 C9   SING N N 93  
SWI C10 H10  SING N N 94  
SWI O3  C9   SING N N 95  
SWI C9  C8   SING N N 96  
SWI C9  H9   SING N N 97  
SWI C8  C7   SING N N 98  
SWI C8  H81  SING N N 99  
SWI C8  H82  SING N N 100 
SWI C7  O2   SING N N 101 
SWI C7  C6   SING N N 102 
SWI C7  H7   SING N N 103 
SWI O2  HO2  SING N N 104 
SWI C6  C5   SING N N 105 
SWI C6  H61A SING N N 106 
SWI C6  H62A SING N N 107 
SWI C5  C4   DOUB N E 108 
SWI C5  H5   SING N N 109 
SWI C4  C33  SING N N 110 
SWI C4  C3   SING N N 111 
SWI C33 H331 SING N N 112 
SWI C33 H332 SING N N 113 
SWI C33 H333 SING N N 114 
SWI C3  C2   DOUB N E 115 
SWI C3  H3   SING N N 116 
SWI C2  C1   SING N N 117 
SWI C2  H2   SING N N 118 
SWI C1  O1   DOUB N N 119 
SWI C1  O17  SING N N 120 
SWI C41 C42  DOUB N E 121 
SWI C41 H41  SING N N 122 
SWI C42 C43  SING N N 123 
SWI C42 H42  SING N N 124 
SWI C43 C72  SING N N 125 
SWI C43 C44  DOUB N Z 126 
SWI C72 H721 SING N N 127 
SWI C72 H722 SING N N 128 
SWI C72 H723 SING N N 129 
SWI C44 C45  SING N N 130 
SWI C44 H44  SING N N 131 
SWI C45 C46  SING N N 132 
SWI C45 H451 SING N N 133 
SWI C45 H452 SING N N 134 
SWI C46 O12  SING N N 135 
SWI C46 C47  SING N N 136 
SWI C46 H46  SING N N 137 
SWI O12 HO12 SING N N 138 
SWI C47 C48  SING N N 139 
SWI C47 H471 SING N N 140 
SWI C47 H472 SING N N 141 
SWI C48 O13  SING N N 142 
SWI C48 C49  SING N N 143 
SWI C48 H48  SING N N 144 
SWI O13 C52  SING N N 145 
SWI C52 C51  SING N N 146 
SWI C52 C53  SING N N 147 
SWI C52 H52  SING N N 148 
SWI C51 C50  SING N N 149 
SWI C51 H511 SING N N 150 
SWI C51 H512 SING N N 151 
SWI C50 C49  DOUB N N 152 
SWI C50 H50  SING N N 153 
SWI C49 H49  SING N N 154 
SWI C53 C54  SING N N 155 
SWI C53 H531 SING N N 156 
SWI C53 H532 SING N N 157 
SWI C54 O14  SING N N 158 
SWI C54 C55  SING N N 159 
SWI C54 H54  SING N N 160 
SWI O14 C77  SING N N 161 
SWI C77 H771 SING N N 162 
SWI C77 H772 SING N N 163 
SWI C77 H773 SING N N 164 
SWI C55 C73  SING N N 165 
SWI C55 C56  SING N N 166 
SWI C55 H55  SING N N 167 
SWI C73 H731 SING N N 168 
SWI C73 H732 SING N N 169 
SWI C73 H733 SING N N 170 
SWI C56 O15  SING N N 171 
SWI C56 C57  SING N N 172 
SWI C56 H56  SING N N 173 
SWI O15 HO15 SING N N 174 
SWI C57 C58  SING N N 175 
SWI C57 H571 SING N N 176 
SWI C57 H572 SING N N 177 
SWI C58 O16  SING N N 178 
SWI C58 C59  SING N N 179 
SWI C58 H58  SING N N 180 
SWI O16 HO16 SING N N 181 
SWI C59 C74  SING N N 182 
SWI C59 C60  SING N N 183 
SWI C59 H59  SING N N 184 
SWI C74 H741 SING N N 185 
SWI C74 H742 SING N N 186 
SWI C74 H743 SING N N 187 
SWI C60 O17  SING N N 188 
SWI C60 C61  SING N N 189 
SWI C60 H60  SING N N 190 
SWI C61 C75  SING N N 191 
SWI C61 C62  SING N N 192 
SWI C61 H61  SING N N 193 
SWI C75 H751 SING N N 194 
SWI C75 H752 SING N N 195 
SWI C75 H753 SING N N 196 
SWI C62 O18  SING N N 197 
SWI C62 C63  SING N N 198 
SWI C62 H62  SING N N 199 
SWI O18 HO18 SING N N 200 
SWI C63 C76  SING N N 201 
SWI C63 C64  SING N N 202 
SWI C63 H63  SING N N 203 
SWI C76 H761 SING N N 204 
SWI C76 H762 SING N N 205 
SWI C76 H763 SING N N 206 
SWI C64 C65  SING N N 207 
SWI C64 H641 SING N N 208 
SWI C64 H642 SING N N 209 
SWI C65 C66  SING N N 210 
SWI C65 H651 SING N N 211 
SWI C65 H652 SING N N 212 
SWI C66 O19  SING N N 213 
SWI C66 C67  SING N N 214 
SWI C66 H66  SING N N 215 
SWI O19 C70  SING N N 216 
SWI C70 C71  SING N N 217 
SWI C70 C69  SING N N 218 
SWI C70 H70  SING N N 219 
SWI C71 H711 SING N N 220 
SWI C71 H712 SING N N 221 
SWI C71 H713 SING N N 222 
SWI C69 C68  SING N N 223 
SWI C69 H691 SING N N 224 
SWI C69 H692 SING N N 225 
SWI C68 C67  SING N N 226 
SWI C68 O20  SING N N 227 
SWI C68 H68  SING N N 228 
SWI C67 H671 SING N N 229 
SWI C67 H672 SING N N 230 
SWI O20 C78  SING N N 231 
SWI C78 H781 SING N N 232 
SWI C78 H782 SING N N 233 
SWI C78 H783 SING N N 234 
# 
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 
SWI SMILES           ACDLabs              10.04 O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C)C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C(C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC(CC(OC)C5)C)C)C 
SWI InChI            InChI                1.02b 
;InChI=1/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23-,46-24+/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
;
SWI InChIKey         InChI                1.02b RJVBVECTCMRNFG-ITCKPGCBBY 
SWI SMILES_CANONICAL CACTVS               3.341 
;CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)C)C1
;
SWI SMILES           CACTVS               3.341 
;CO[CH]1C[CH](C)O[CH](CC[CH](C)[CH](O)[CH](C)[CH]2OC(=O)C=CC(=CC[CH](O)C[CH]3O[CH](CC=C3)C[CH](OC)[CH](C)[CH](O)C[CH](O)[CH](C)[CH](OC(=O)C=CC(=CC[CH](O)C[CH]4O[CH](CC=C4)C[CH](OC)[CH](C)[CH](O)C[CH](O)[CH]2C)C)[CH](C)[CH](O)[CH](C)CC[CH]5C[CH](C[CH](C)O5)OC)C)C1
;
SWI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C\C=C(\C=C\C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@@H](CC=C(\C=C\C(=O)O2)C)O)OC)C)O)O)C)[C@@H](C)[C@H]([C@H](C)CC[C@H]5C[C@@H](C[C@@H](O5)C)OC)O)/C)O)OC)C)O)O)C)O)OC
;
SWI SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC 
# 
_pdbx_chem_comp_identifier.comp_id           SWI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25R,27Z,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11-{(1S,2S,3R)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-33-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
;
# 
