data_LHI
# 
_chem_comp.id                                    LHI 
_chem_comp.name                                  
;[(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C93 H155 N7 O23 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-10 
_chem_comp.pdbx_modified_date                    2012-04-13 
_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                        1833.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LHI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3VMT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
LHI N1   N1   N 0 1 N N N 3.808   -15.813 13.890 14.510  -1.355 -1.102 N1   LHI 1   
LHI N2   N2   N 0 1 N N N 3.289   -12.533 13.084 11.009  -2.482 -1.401 N2   LHI 2   
LHI N3   N3   N 0 1 N N N 2.375   -17.839 24.433 17.988  5.428  -3.259 N3   LHI 3   
LHI N4   N4   N 0 1 N N N 6.984   -24.453 27.069 18.092  12.955 1.088  N4   LHI 4   
LHI N5   N5   N 0 1 N N N 9.164   -25.221 27.588 18.658  13.517 3.188  N5   LHI 5   
LHI N6   N6   N 0 1 N N N 6.187   -7.038  10.014 8.806   -5.986 0.812  N6   LHI 6   
LHI N7   N7   N 0 1 N N N 4.027   -7.285  5.030  3.178   -3.932 -4.002 N7   LHI 7   
LHI C8   C8   C 0 1 N N S 4.180   -9.121  9.266  6.058   -5.884 -1.794 C8   LHI 8   
LHI C9   C9   C 0 1 N N R 4.950   -9.034  10.579 7.206   -5.353 -0.930 C9   LHI 9   
LHI C10  C10  C 0 1 N N R 5.229   -7.579  10.941 7.757   -6.498 -0.073 C10  LHI 10  
LHI C11  C11  C 0 1 N N R 3.951   -6.753  10.877 6.622   -7.088 0.768  C11  LHI 11  
LHI C12  C12  C 0 1 N N R 2.960   -8.210  9.294  4.988   -6.497 -0.886 C12  LHI 12  
LHI C13  C13  C 0 1 N N N 1.992   -8.705  10.362 3.866   -7.083 -1.745 C13  LHI 13  
LHI C14  C14  C 0 1 N N R 4.695   -10.729 12.299 8.812   -3.616 -1.316 C14  LHI 14  
LHI C15  C15  C 0 1 N N N 3.681   -11.174 13.344 10.237  -3.514 -1.795 C15  LHI 15  
LHI C16  C16  C 0 1 N N R 6.073   -6.855  6.239  4.404   -4.253 -6.096 C16  LHI 16  
LHI C17  C17  C 0 1 N N R 6.913   -7.896  5.507  5.812   -4.372 -6.689 C17  LHI 17  
LHI C18  C18  C 0 1 N N R 6.704   -9.279  6.110  6.577   -5.473 -5.950 C18  LHI 18  
LHI C19  C19  C 0 1 N N S 4.539   -8.727  6.897  5.332   -5.091 -3.936 C19  LHI 19  
LHI C20  C20  C 0 1 N N R 4.621   -7.311  6.339  4.517   -3.975 -4.594 C20  LHI 20  
LHI C21  C21  C 0 1 N N N 7.220   -9.282  7.543  8.003   -5.558 -6.496 C21  LHI 21  
LHI C22  C22  C 0 1 N N S 4.275   -13.580 13.089 12.394  -2.383 -1.867 C22  LHI 22  
LHI C23  C23  C 0 1 N N N 3.603   -14.913 12.788 13.200  -1.579 -0.879 C23  LHI 23  
LHI C24  C24  C 0 1 N N N 3.323   -15.468 15.199 15.294  -0.574 -0.142 C24  LHI 24  
LHI C25  C25  C 0 1 N N N 3.667   -16.583 16.178 16.740  -0.470 -0.630 C25  LHI 25  
LHI C26  C26  C 0 1 N N N 3.394   -17.125 18.530 18.093  0.433  -2.390 C26  LHI 26  
LHI C27  C27  C 0 1 N N N 2.789   -16.527 19.793 18.016  1.244  -3.685 C27  LHI 27  
LHI C28  C28  C 0 1 N N N 2.516   -17.069 22.145 17.461  3.413  -4.540 C28  LHI 28  
LHI C29  C29  C 0 1 N N N 2.860   -18.184 23.124 16.975  4.799  -4.110 C29  LHI 29  
LHI C30  C30  C 0 1 N N N 2.579   -18.739 25.535 17.776  6.662  -2.759 C30  LHI 30  
LHI C31  C31  C 0 1 N N N 4.072   -18.959 25.742 18.817  7.310  -1.883 C31  LHI 31  
LHI C32  C32  C 0 1 N N N 4.396   -20.438 25.578 18.332  8.696  -1.453 C32  LHI 32  
LHI C33  C33  C 0 1 N N N 5.888   -20.658 25.785 19.389  9.353  -0.564 C33  LHI 33  
LHI C34  C34  C 0 1 N N N 6.212   -22.138 25.621 18.904  10.739 -0.134 C34  LHI 34  
LHI C35  C35  C 0 1 N N S 7.705   -22.358 25.828 19.961  11.396 0.755  C35  LHI 35  
LHI C36  C36  C 0 1 N N S 7.937   -23.336 26.974 19.559  12.843 1.104  C36  LHI 36  
LHI C37  C37  C 0 1 N N N 7.741   -25.554 27.653 17.670  13.339 2.300  C37  LHI 37  
LHI C38  C38  C 0 1 N N R 9.259   -24.038 26.720 19.945  13.227 2.537  C38  LHI 38  
LHI C39  C39  C 0 1 N N N 4.955   -11.871 11.326 8.002   -2.443 -1.870 C39  LHI 39  
LHI C40  C40  C 0 1 N N N 4.939   -13.644 14.458 12.424  -1.692 -3.232 C40  LHI 40  
LHI C41  C41  C 0 1 N N N -22.990 -9.260  24.212 -32.310 4.125  -3.763 C41  LHI 41  
LHI C42  C42  C 0 1 N N N -23.506 -10.165 25.323 -32.029 3.520  -2.411 C42  LHI 42  
LHI C43  C43  C 0 1 N N N -24.008 -9.312  26.480 -33.162 2.981  -1.577 C43  LHI 43  
LHI C44  C44  C 0 1 N N N -22.379 -11.067 25.809 -30.800 3.463  -1.962 C44  LHI 44  
LHI C45  C45  C 0 1 N N N -21.238 -10.212 26.342 -29.681 4.104  -2.742 C45  LHI 45  
LHI C46  C46  C 0 1 N N N -20.111 -11.114 26.828 -28.960 5.122  -1.857 C46  LHI 46  
LHI C47  C47  C 0 1 N N N -18.969 -10.258 27.361 -27.842 5.763  -2.638 C47  LHI 47  
LHI C48  C48  C 0 1 N N N -18.725 -10.594 28.826 -28.116 6.975  -3.490 C48  LHI 48  
LHI C49  C49  C 0 1 N N N -17.705 -10.541 26.559 -26.631 5.267  -2.575 C49  LHI 49  
LHI C50  C50  C 0 1 N N N -17.948 -10.206 25.093 -26.380 3.984  -1.826 C50  LHI 50  
LHI C51  C51  C 0 1 N N N -16.684 -10.489 24.292 -25.664 2.989  -2.742 C51  LHI 51  
LHI C52  C52  C 0 1 N N N -16.926 -10.154 22.826 -25.414 1.706  -1.992 C52  LHI 52  
LHI C53  C53  C 0 1 N N N -16.722 -11.404 21.980 -26.472 0.633  -1.961 C53  LHI 53  
LHI C54  C54  C 0 1 N N N -15.947 -9.076  22.382 -24.277 1.523  -1.368 C54  LHI 54  
LHI C55  C55  C 0 1 N N N -14.521 -9.580  22.557 -23.280 2.649  -1.274 C55  LHI 55  
LHI C56  C56  C 0 1 N N N -13.542 -8.502  22.113 -22.884 2.860  0.189  C56  LHI 56  
LHI C57  C57  C 0 1 N N N -12.115 -9.007  22.289 -21.887 3.986  0.283  C57  LHI 57  
LHI C58  C58  C 0 1 N N N -11.369 -8.092  23.251 -22.366 5.412  0.365  C58  LHI 58  
LHI C59  C59  C 0 1 N N N -11.408 -9.009  20.940 -20.603 3.725  0.293  C59  LHI 59  
LHI C60  C60  C 0 1 N N N -11.379 -7.594  20.378 -20.119 2.315  0.072  C60  LHI 60  
LHI C61  C61  C 0 1 N N N -10.671 -7.597  19.030 -19.106 2.297  -1.074 C61  LHI 61  
LHI C62  C62  C 0 1 N N N -10.642 -6.182  18.468 -18.622 0.887  -1.295 C62  LHI 62  
LHI C63  C63  C 0 1 N N N -9.197  -5.743  18.269 -17.516 0.477  -0.726 C63  LHI 63  
LHI C64  C64  C 0 1 N N N -8.508  -6.689  17.296 -16.802 1.367  0.259  C64  LHI 64  
LHI C65  C65  C 0 1 N N N -11.369 -6.153  17.129 -19.411 -0.052 -2.171 C65  LHI 65  
LHI C66  C66  C 0 1 N N N -7.063  -6.250  17.097 -16.580 0.605  1.567  C66  LHI 66  
LHI C67  C67  C 0 1 N N N -6.373  -7.197  16.124 -15.866 1.494  2.552  C67  LHI 67  
LHI C68  C68  C 0 1 N N N -5.186  -7.857  16.812 -14.561 1.436  2.660  C68  LHI 68  
LHI C69  C69  C 0 1 N N N -5.672  -8.642  18.023 -13.764 0.583  1.708  C69  LHI 69  
LHI C70  C70  C 0 1 N N N -5.885  -6.411  14.913 -16.651 2.451  3.411  C70  LHI 70  
LHI C71  C71  C 0 1 N N N -4.485  -9.303  18.711 -12.673 1.433  1.054  C71  LHI 71  
LHI C72  C72  C 0 1 N N N -4.971  -10.087 19.922 -11.875 0.581  0.101  C72  LHI 72  
LHI C73  C73  C 0 1 N N N -4.311  -9.541  21.181 -10.761 0.018  0.501  C73  LHI 73  
LHI C74  C74  C 0 1 N N N -4.675  -8.071  21.349 -10.349 0.108  1.948  C74  LHI 74  
LHI C75  C75  C 0 1 N N N -4.605  -11.556 19.755 -12.358 0.375  -1.311 C75  LHI 75  
LHI C76  C76  C 0 1 N N N -4.015  -7.525  22.608 -10.085 -1.298 2.491  C76  LHI 76  
LHI C77  C77  C 0 1 N N N -4.379  -6.055  22.776 -9.672  -1.207 3.938  C77  LHI 77  
LHI C78  C78  C 0 1 N N N -3.111  -5.213  22.768 -8.402  -1.178 4.257  C78  LHI 78  
LHI C79  C79  C 0 1 N N N -2.380  -5.406  21.446 -7.356  -1.095 3.175  C79  LHI 79  
LHI C80  C80  C 0 1 N N N -5.108  -5.862  24.099 -10.722 -1.152 5.018  C80  LHI 80  
LHI C81  C81  C 0 1 N N N -1.111  -4.563  21.438 -6.434  0.095  3.448  C81  LHI 81  
LHI C82  C82  C 0 1 N N N -0.381  -4.756  20.116 -5.387  0.179  2.367  C82  LHI 82  
LHI C83  C83  C 0 1 N N N -0.259  -3.416  19.402 -4.227  -0.406 2.532  C83  LHI 83  
LHI C84  C84  C 0 1 N N N 0.522   -2.444  20.276 -3.988  -1.281 3.736  C84  LHI 84  
LHI C85  C85  C 0 1 N N N 1.010   -5.317  20.382 -5.676  0.935  1.096  C85  LHI 85  
LHI C86  C86  C 0 1 N N N 0.644   -1.104  19.562 -3.484  -2.651 3.278  C86  LHI 86  
LHI C87  C87  C 0 1 N N N 1.426   -0.132  20.436 -3.245  -3.526 4.482  C87  LHI 87  
LHI C88  C88  C 0 1 N N N 2.677   0.323   19.697 -2.056  -3.577 5.029  C88  LHI 88  
LHI C89  C89  C 0 1 N N N 2.279   1.015   18.400 -0.965  -2.656 4.548  C89  LHI 89  
LHI C90  C90  C 0 1 N N N 0.556   1.078   20.752 -4.374  -4.342 5.056  C90  LHI 90  
LHI C91  C91  C 0 1 N N N 3.531   1.469   17.661 -0.377  -1.896 5.738  C91  LHI 91  
LHI C92  C92  C 0 1 N N N 3.132   2.161   16.364 0.714   -0.974 5.257  C92  LHI 92  
LHI C93  C93  C 0 1 N N N 3.736   1.413   15.183 1.964   -1.361 5.302  C93  LHI 93  
LHI C94  C94  C 0 1 N N N 3.221   -0.020  15.172 2.303   -2.770 5.716  C94  LHI 94  
LHI C95  C95  C 0 1 N N N 3.648   3.594   16.375 0.366   0.392  4.725  C95  LHI 95  
LHI C96  C96  C 0 1 N N N 9.351   -24.403 25.233 20.643  12.074 3.286  C96  LHI 96  
LHI C97  C97  C 0 1 N N N 7.451   -6.546  10.492 9.809   -6.796 1.207  C97  LHI 97  
LHI C98  C98  C 0 1 N N N 7.213   -5.411  11.479 10.888  -6.269 2.117  C98  LHI 98  
LHI C99  C99  C 0 1 N N N 2.890   -6.443  4.774  2.963   -3.235 -2.869 C99  LHI 99  
LHI CA1  CA1  C 0 1 N N N 1.743   -6.848  5.690  1.585   -3.191 -2.260 CA1  LHI 100 
LHI OA2  OA2  O 0 1 N N N 3.338   -6.866  9.593  5.574   -7.534 -0.095 OA2  LHI 101 
LHI OA3  OA3  O 0 1 N N N 4.261   -5.407  11.121 6.116   -6.087 1.654  OA3  LHI 102 
LHI OA4  OA4  O 0 1 N N N 4.259   -11.091 14.619 10.689  -4.361 -2.537 OA4  LHI 103 
LHI OA5  OA5  O 0 1 N N N 5.319   -9.627  6.110  6.618   -5.168 -4.554 OA5  LHI 104 
LHI OA6  OA6  O 0 1 N N N 8.268   -7.549  5.611  6.500   -3.129 -6.539 OA6  LHI 105 
LHI OA7  OA7  O 0 1 N N N 6.589   -6.673  7.530  3.708   -3.179 -6.731 OA7  LHI 106 
LHI OA8  OA8  O 0 1 N N N 8.248   -10.227 7.668  8.681   -6.660 -5.889 OA8  LHI 107 
LHI OA9  OA9  O 0 1 N N N 0.769   -9.042  9.765  2.804   -7.531 -0.900 OA9  LHI 108 
LHI OB1  OB1  O 0 1 N N N 4.161   -15.464 11.625 12.669  -1.133 0.116  OB1  LHI 109 
LHI OB2  OB2  O 0 1 N N N 5.020   -8.731  8.213  5.489   -4.809 -2.544 OB2  LHI 110 
LHI OB3  OB3  O 0 1 N N N 4.190   -9.624  11.598 8.243   -4.845 -1.772 OB3  LHI 111 
LHI OB4  OB4  O 0 1 N N N 2.590   -5.428  13.364 4.382   -7.411 2.924  OB4  LHI 112 
LHI OB5  OB5  O 0 1 N N N 2.377   -2.970  14.859 2.794   -5.766 4.975  OB5  LHI 113 
LHI OB6  OB6  O 0 1 N N N 4.013   -3.094  12.593 4.897   -5.084 3.757  OB6  LHI 114 
LHI OB7  OB7  O 0 1 N N N 3.194   -16.247 17.455 16.781  0.277  -1.847 OB7  LHI 115 
LHI OB8  OB8  O 0 1 N N N 2.989   -17.405 20.868 17.568  2.569  -3.392 OB8  LHI 116 
LHI OB9  OB9  O 0 1 N N N 7.497   -26.731 26.933 16.497  13.511 2.570  OB9  LHI 117 
LHI OC1  OC1  O 0 1 N N N 2.024   -18.187 26.698 16.746  7.251  -3.014 OC1  LHI 118 
LHI OC2  OC2  O 0 1 N N N 3.777   -0.709  14.084 3.300   -3.297 4.838  OC2  LHI 119 
LHI OC3  OC3  O 0 1 N N N 8.207   -6.073  9.410  9.842   -7.948 0.830  OC3  LHI 120 
LHI OC4  OC4  O 0 1 N N N 2.493   -6.587  3.437  3.879   -2.642 -2.339 OC4  LHI 121 
LHI PC5  PC5  P 0 1 N N N 3.604   -4.643  12.383 5.478   -6.431 3.092  PC5  LHI 122 
LHI PC6  PC6  P 0 1 N N N 3.399   -2.258  13.831 3.901   -4.784 4.985  PC6  LHI 123 
LHI SC7  SC7  S 0 1 N N N 8.438   -23.108 24.344 20.023  10.584 2.404  SC7  LHI 124 
LHI HN1  HN1  H 0 1 N N N 4.288   -16.679 13.746 14.935  -1.715 -1.896 HN1  LHI 125 
LHI HN2  HN2  H 0 1 N N N 2.330   -12.750 12.900 10.647  -1.805 -0.808 HN2  LHI 126 
LHI HN3  HN3  H 0 1 N N N 1.896   -16.973 24.577 18.811  4.957  -3.055 HN3  LHI 127 
LHI HN4  HN4  H 0 1 N N N 6.023   -24.456 26.792 17.522  12.782 0.322  HN4  LHI 128 
LHI HN5  HN5  H 0 1 N N N 9.917   -25.699 28.040 18.543  13.793 4.110  HN5  LHI 129 
LHI HN6  HN6  H 0 1 N N N 5.974   -7.004  9.038  8.780   -5.064 1.113  HN6  LHI 130 
LHI HN7  HN7  H 0 1 N N N 4.404   -7.852  4.298  2.445   -4.406 -4.426 HN7  LHI 131 
LHI H8   H8   H 0 1 N N N 3.843   -10.158 9.123  6.437   -6.645 -2.476 H8   LHI 132 
LHI H9   H9   H 0 1 N N N 5.909   -9.559  10.462 6.838   -4.558 -0.282 H9   LHI 133 
LHI H10  H10  H 0 1 N N N 5.629   -7.537  11.965 8.171   -7.271 -0.720 H10  LHI 134 
LHI H11  H11  H 0 1 N N N 3.261   -7.125  11.649 6.998   -7.930 1.347  H11  LHI 135 
LHI H12  H12  H 0 1 N N N 2.461   -8.254  8.315  4.581   -5.727 -0.232 H12  LHI 136 
LHI H13  H13  H 0 1 N N N 2.415   -9.592  10.857 3.491   -6.318 -2.425 H13  LHI 137 
LHI H13A H13A H 0 0 N N N 1.830   -7.911  11.106 4.251   -7.924 -2.322 H13A LHI 138 
LHI H14  H14  H 0 1 N N N 5.637   -10.469 12.804 8.793   -3.589 -0.226 H14  LHI 139 
LHI H16  H16  H 0 1 N N N 6.109   -5.912  5.674  3.862   -5.185 -6.255 H16  LHI 140 
LHI H17  H17  H 0 1 N N N 6.603   -7.920  4.452  5.741   -4.625 -7.747 H17  LHI 141 
LHI H18  H18  H 0 1 N N N 7.278   -10.012 5.524  6.073   -6.429 -6.099 H18  LHI 142 
LHI H19  H19  H 0 1 N N N 3.485   -9.043  6.882  4.812   -6.041 -4.058 H19  LHI 143 
LHI H20  H20  H 0 1 N N N 4.080   -6.631  7.013  5.015   -3.018 -4.437 H20  LHI 144 
LHI H21  H21  H 0 1 N N N 7.607   -8.284  7.795  7.971   -5.701 -7.576 H21  LHI 145 
LHI H21A H21A H 0 0 N N N 6.399   -9.541  8.228  8.535   -4.635 -6.268 H21A LHI 146 
LHI H22  H22  H 0 1 N N N 5.043   -13.384 12.326 12.820  -3.382 -1.956 H22  LHI 147 
LHI H24  H24  H 0 1 N N N 3.795   -14.531 15.530 14.868  0.426  -0.054 H24  LHI 148 
LHI H24A H24A H 0 0 N N N 2.232   -15.336 15.163 15.272  -1.066 0.830  H24A LHI 149 
LHI H25  H25  H 0 1 N N N 3.195   -17.520 15.847 17.343  0.034  0.126  H25  LHI 150 
LHI H25A H25A H 0 0 N N N 4.758   -16.715 16.214 17.138  -1.470 -0.803 H25A LHI 151 
LHI H26  H26  H 0 1 N N N 4.472   -17.283 18.679 18.519  -0.548 -2.600 H26  LHI 152 
LHI H26A H26A H 0 0 N N N 2.909   -18.088 18.312 18.724  0.956  -1.671 H26A LHI 153 
LHI H27  H27  H 0 1 N N N 3.274   -15.564 20.011 19.003  1.288  -4.146 H27  LHI 154 
LHI H27A H27A H 0 0 N N N 1.711   -16.369 19.644 17.316  0.767  -4.371 H27A LHI 155 
LHI H28  H28  H 0 1 N N N 1.425   -16.937 22.109 16.749  2.981  -5.244 H28  LHI 156 
LHI H28A H28A H 0 0 N N N 2.988   -16.132 22.476 18.436  3.502  -5.018 H28A LHI 157 
LHI H29  H29  H 0 1 N N N 3.951   -18.316 23.160 16.043  4.701  -3.554 H29  LHI 158 
LHI H29A H29A H 0 0 N N N 2.388   -19.121 22.793 16.809  5.416  -4.993 H29A LHI 159 
LHI H31  H31  H 0 1 N N N 4.635   -18.376 24.998 18.984  6.693  -1.000 H31  LHI 160 
LHI H31A H31A H 0 0 N N N 4.354   -18.632 26.754 19.749  7.408  -2.440 H31A LHI 161 
LHI H32  H32  H 0 1 N N N 3.833   -21.021 26.322 18.165  9.312  -2.336 H32  LHI 162 
LHI H32A H32A H 0 0 N N N 4.114   -20.765 24.566 17.399  8.597  -0.897 H32A LHI 163 
LHI H33  H33  H 0 1 N N N 6.451   -20.075 25.041 19.556  8.736  0.319  H33  LHI 164 
LHI H33A H33A H 0 0 N N N 6.170   -20.331 26.797 20.321  9.451  -1.120 H33A LHI 165 
LHI H34  H34  H 0 1 N N N 5.649   -22.721 26.365 18.737  11.356 -1.017 H34  LHI 166 
LHI H34A H34A H 0 0 N N N 5.930   -22.465 24.609 17.971  10.641 0.422  H34A LHI 167 
LHI H35  H35  H 0 1 N N N 8.224   -21.405 26.009 20.938  11.373 0.272  H35  LHI 168 
LHI H36  H36  H 0 1 N N N 7.983   -22.788 27.926 19.998  13.539 0.390  H36  LHI 169 
LHI H38  H38  H 0 1 N N N 10.102  -23.394 27.011 20.575  14.116 2.533  H38  LHI 170 
LHI H39  H39  H 0 1 N N N 5.688   -11.550 10.571 8.021   -2.470 -2.959 H39  LHI 171 
LHI H39A H39A H 0 0 N N N 5.351   -12.738 11.876 6.971   -2.516 -1.523 H39A LHI 172 
LHI H39B H39B H 0 0 N N N 4.014   -12.150 10.829 8.436   -1.505 -1.522 H39B LHI 173 
LHI H40  H40  H 0 1 N N N 5.693   -14.445 14.463 11.998  -0.693 -3.143 H40  LHI 174 
LHI H40A H40A H 0 0 N N N 5.425   -12.681 14.675 13.455  -1.618 -3.579 H40A LHI 175 
LHI H40B H40B H 0 0 N N N 4.178   -13.852 15.225 11.841  -2.274 -3.946 H40B LHI 176 
LHI H41  H41  H 0 1 N N N -22.627 -9.876  23.376 -33.385 4.135  -3.940 H41  LHI 177 
LHI H41A H41A H 0 0 N N N -23.804 -8.609  23.862 -31.927 5.145  -3.791 H41A LHI 178 
LHI H41B H41B H 0 0 N N N -22.166 -8.641  24.596 -31.820 3.531  -4.535 H41B LHI 179 
LHI H43  H43  H 0 1 N N N -24.381 -9.965  27.283 -34.103 3.116  -2.111 H43  LHI 180 
LHI H43A H43A H 0 0 N N N -23.184 -8.693  26.864 -33.001 1.920  -1.386 H43A LHI 181 
LHI H43B H43B H 0 0 N N N -24.822 -8.661  26.129 -33.203 3.519  -0.629 H43B LHI 182 
LHI H44  H44  H 0 1 N N N -22.388 -12.147 25.780 -30.588 2.956  -1.032 H44  LHI 183 
LHI H45  H45  H 0 1 N N N -20.864 -9.558  25.540 -28.976 3.337  -3.063 H45  LHI 184 
LHI H45A H45A H 0 0 N N N -21.601 -9.596  27.178 -30.091 4.609  -3.617 H45A LHI 185 
LHI H46  H46  H 0 1 N N N -20.485 -11.768 27.630 -29.665 5.889  -1.536 H46  LHI 186 
LHI H46A H46A H 0 0 N N N -19.748 -11.730 25.992 -28.550 4.617  -0.983 H46A LHI 187 
LHI H48  H48  H 0 1 N N N -17.901 -9.976  29.212 -27.973 7.877  -2.895 H48  LHI 188 
LHI H48A H48A H 0 0 N N N -19.638 -10.391 29.406 -27.430 6.986  -4.337 H48A LHI 189 
LHI H48B H48B H 0 0 N N N -18.461 -11.658 28.919 -29.143 6.938  -3.854 H48B LHI 190 
LHI H49  H49  H 0 1 N N N -16.780 -10.920 26.967 -25.812 5.777  -3.061 H49  LHI 191 
LHI H50  H50  H 0 1 N N N -18.773 -10.824 24.707 -25.758 4.188  -0.954 H50  LHI 192 
LHI H50A H50A H 0 0 N N N -18.212 -9.142  24.999 -27.331 3.560  -1.502 H50A LHI 193 
LHI H51  H51  H 0 1 N N N -15.859 -9.872  24.678 -26.287 2.785  -3.613 H51  LHI 194 
LHI H51A H51A H 0 0 N N N -16.421 -11.553 24.386 -24.714 3.412  -3.065 H51A LHI 195 
LHI H53  H53  H 0 1 N N N -16.897 -11.163 20.921 -26.327 -0.044 -2.802 H53  LHI 196 
LHI H53A H53A H 0 0 N N N -15.692 -11.769 22.108 -26.395 0.074  -1.028 H53A LHI 197 
LHI H53B H53B H 0 0 N N N -17.430 -12.183 22.300 -27.458 1.092  -2.029 H53B LHI 198 
LHI H54  H54  H 0 1 N N N -16.222 -8.103  22.001 -24.054 0.566  -0.920 H54  LHI 199 
LHI H55  H55  H 0 1 N N N -14.345 -9.821  23.616 -22.393 2.399  -1.857 H55  LHI 200 
LHI H55A H55A H 0 0 N N N -14.374 -10.483 21.946 -23.726 3.564  -1.665 H55A LHI 201 
LHI H56  H56  H 0 1 N N N -13.718 -8.261  21.054 -23.770 3.110  0.773  H56  LHI 202 
LHI H56A H56A H 0 0 N N N -13.689 -7.599  22.724 -22.438 1.946  0.580  H56A LHI 203 
LHI H58  H58  H 0 1 N N N -10.339 -8.455  23.379 -22.503 5.689  1.411  H58  LHI 204 
LHI H58A H58A H 0 0 N N N -11.349 -7.070  22.844 -21.628 6.071  -0.091 H58A LHI 205 
LHI H58B H58B H 0 0 N N N -11.880 -8.089  24.225 -23.315 5.508  -0.163 H58B LHI 206 
LHI H59  H59  H 0 1 N N N -10.991 -9.880  20.456 -19.892 4.520  0.459  H59  LHI 207 
LHI H60  H60  H 0 1 N N N -12.409 -7.229  20.250 -19.645 1.946  0.982  H60  LHI 208 
LHI H60A H60A H 0 0 N N N -10.840 -6.934  21.074 -20.965 1.676  -0.181 H60A LHI 209 
LHI H61  H61  H 0 1 N N N -9.641  -7.962  19.158 -19.581 2.665  -1.984 H61  LHI 210 
LHI H61A H61A H 0 0 N N N -11.210 -8.257  18.334 -18.260 2.936  -0.822 H61A LHI 211 
LHI H63  H63  H 0 1 N N N -8.733  -4.892  18.745 -17.116 -0.498 -0.961 H63  LHI 212 
LHI H64  H64  H 0 1 N N N -8.528  -7.711  17.702 -15.838 1.666  -0.155 H64  LHI 213 
LHI H64A H64A H 0 0 N N N -9.034  -6.668  16.330 -17.405 2.253  0.452  H64A LHI 214 
LHI H65  H65  H 0 1 N N N -11.349 -5.131  16.722 -19.064 0.034  -3.201 H65  LHI 215 
LHI H65A H65A H 0 0 N N N -10.871 -6.837  16.426 -19.271 -1.076 -1.825 H65A LHI 216 
LHI H65B H65B H 0 0 N N N -12.413 -6.470  17.272 -20.469 0.207  -2.122 H65B LHI 217 
LHI H66  H66  H 0 1 N N N -7.043  -5.228  16.690 -17.544 0.306  1.981  H66  LHI 218 
LHI H66A H66A H 0 0 N N N -6.537  -6.270  18.063 -15.977 -0.282 1.374  H66A LHI 219 
LHI H68  H68  H 0 1 N N N -4.158  -7.780  16.491 -14.058 1.999  3.432  H68  LHI 220 
LHI H69  H69  H 0 1 N N N -6.170  -7.959  18.727 -13.304 -0.240 2.255  H69  LHI 221 
LHI H69A H69A H 0 0 N N N -6.384  -9.415  17.697 -14.423 0.183  0.938  H69A LHI 222 
LHI H70  H70  H 0 1 N N N -5.386  -7.093  14.209 -16.933 1.957  4.341  H70  LHI 223 
LHI H70A H70A H 0 0 N N N -6.742  -5.934  14.416 -16.039 3.325  3.635  H70A LHI 224 
LHI H70B H70B H 0 0 N N N -5.174  -5.638  15.240 -17.549 2.764  2.879  H70B LHI 225 
LHI H71  H71  H 0 1 N N N -3.988  -9.987  18.007 -13.132 2.256  0.507  H71  LHI 226 
LHI H71A H71A H 0 0 N N N -3.773  -8.530  19.036 -12.013 1.833  1.824  H71A LHI 227 
LHI H73  H73  H 0 1 N N N -3.682  -10.108 21.851 -10.139 -0.510 -0.206 H73  LHI 228 
LHI H74  H74  H 0 1 N N N -4.323  -7.504  20.475 -9.441  0.706  2.031  H74  LHI 229 
LHI H74A H74A H 0 0 N N N -5.767  -7.971  21.435 -11.146 0.577  2.525  H74A LHI 230 
LHI H75  H75  H 0 1 N N N -4.956  -12.124 20.630 -11.947 1.154  -1.953 H75  LHI 231 
LHI H75A H75A H 0 0 N N N -5.082  -11.952 18.846 -12.029 -0.601 -1.669 H75A LHI 232 
LHI H75B H75B H 0 0 N N N -3.513  -11.654 19.668 -13.446 0.421  -1.334 H75B LHI 233 
LHI H76  H76  H 0 1 N N N -4.367  -8.092  23.482 -10.992 -1.895 2.409  H76  LHI 234 
LHI H76A H76A H 0 0 N N N -2.923  -7.625  22.522 -9.287  -1.766 1.915  H76A LHI 235 
LHI H78  H78  H 0 1 N N N -2.781  -4.577  23.576 -8.105  -1.213 5.294  H78  LHI 236 
LHI H79  H79  H 0 1 N N N -2.116  -6.467  21.325 -6.770  -2.014 3.165  H79  LHI 237 
LHI H79A H79A H 0 0 N N N -3.033  -5.094  20.617 -7.842  -0.963 2.208  H79A LHI 238 
LHI H80  H80  H 0 1 N N N -5.371  -4.801  24.222 -10.966 -2.164 5.340  H80  LHI 239 
LHI H80A H80A H 0 0 N N N -6.024  -6.470  24.105 -10.340 -0.583 5.866  H80A LHI 240 
LHI H80B H80B H 0 0 N N N -4.455  -6.176  24.927 -11.618 -0.668 4.630  H80B LHI 241 
LHI H81  H81  H 0 1 N N N -1.375  -3.502  21.559 -7.020  1.014  3.459  H81  LHI 242 
LHI H81A H81A H 0 0 N N N -0.458  -4.876  22.266 -5.947  -0.037 4.415  H81A LHI 243 
LHI H83  H83  H 0 1 N N N -0.664  -3.190  18.427 -3.441  -0.261 1.805  H83  LHI 244 
LHI H84  H84  H 0 1 N N N -0.006  -2.304  21.231 -3.243  -0.816 4.381  H84  LHI 245 
LHI H84A H84A H 0 0 N N N 1.526   -2.850  20.468 -4.921  -1.403 4.287  H84A LHI 246 
LHI H85  H85  H 0 1 N N N 1.538   -5.457  19.427 -5.374  1.975  1.215  H85  LHI 247 
LHI H85A H85A H 0 0 N N N 1.574   -4.615  21.014 -5.120  0.487  0.272  H85A LHI 248 
LHI H85B H85B H 0 0 N N N 0.923   -6.285  20.898 -6.744  0.889  0.880  H85B LHI 249 
LHI H86  H86  H 0 1 N N N 1.171   -1.244  18.607 -4.229  -3.116 2.633  H86  LHI 250 
LHI H86A H86A H 0 0 N N N -0.360  -0.698  19.370 -2.551  -2.530 2.727  H86A LHI 251 
LHI H88  H88  H 0 1 N N N 3.691   0.177   20.040 -1.858  -4.280 5.825  H88  LHI 252 
LHI H89  H89  H 0 1 N N N 1.715   0.313   17.768 -0.181  -3.241 4.067  H89  LHI 253 
LHI H89A H89A H 0 0 N N N 1.651   1.889   18.628 -1.378  -1.946 3.832  H89A LHI 254 
LHI H90  H90  H 0 1 N N N 1.120   1.781   21.383 -4.396  -5.321 4.576  H90  LHI 255 
LHI H90A H90A H 0 0 N N N 0.268   1.577   19.815 -4.224  -4.467 6.128  H90A LHI 256 
LHI H90B H90B H 0 0 N N N -0.348  0.750   21.286 -5.320  -3.830 4.878  H90B LHI 257 
LHI H91  H91  H 0 1 N N N 4.095   2.171   18.293 -1.162  -1.311 6.219  H91  LHI 258 
LHI H91A H91A H 0 0 N N N 4.159   0.595   17.432 0.036   -2.606 6.455  H91A LHI 259 
LHI H93  H93  H 0 1 N N N 4.423   1.834   14.464 2.753   -0.670 5.043  H93  LHI 260 
LHI H94  H94  H 0 1 N N N 3.509   -0.520  16.108 2.684   -2.767 6.737  H94  LHI 261 
LHI H94A H94A H 0 0 N N N 2.125   -0.015  15.081 1.408   -3.389 5.663  H94A LHI 262 
LHI H95  H95  H 0 1 N N N 3.361   4.095   15.439 0.369   1.112  5.543  H95  LHI 263 
LHI H95A H95A H 0 0 N N N 3.212   4.134   17.228 1.101   0.688  3.977  H95A LHI 264 
LHI H95B H95B H 0 0 N N N 4.744   3.588   16.466 -0.624  0.363  4.270  H95B LHI 265 
LHI H96  H96  H 0 1 N N N 10.402  -24.422 24.908 21.726  12.154 3.195  H96  LHI 266 
LHI H96A H96A H 0 0 N N N 8.893   -25.387 25.052 20.343  12.056 4.334  H96A LHI 267 
LHI H98  H98  H 0 1 N N N 7.691   -4.493  11.106 10.596  -6.426 3.156  H98  LHI 268 
LHI H98A H98A H 0 0 N N N 6.132   -5.242  11.589 11.821  -6.797 1.918  H98A LHI 269 
LHI H98B H98B H 0 0 N N N 7.644   -5.678  12.455 11.028  -5.203 1.936  H98B LHI 270 
LHI HA1  HA1  H 0 1 N N N 0.879   -7.156  5.083  1.472   -4.017 -1.558 HA1  LHI 271 
LHI HA1A HA1A H 0 0 N N N 2.061   -7.687  6.327  1.450   -2.246 -1.735 HA1A LHI 272 
LHI HA1B HA1B H 0 0 N N N 1.460   -5.994  6.323  0.837   -3.280 -3.048 HA1B LHI 273 
LHI HOA6 HOA6 H 0 0 N N N 8.796   -8.194  5.156  7.400   -3.133 -6.893 HOA6 LHI 274 
LHI HOA7 HOA7 H 0 0 N N N 7.473   -6.330  7.473  3.606   -3.286 -7.686 HOA7 LHI 275 
LHI HOA8 HOA8 H 0 0 N N N 8.570   -10.229 8.562  9.593   -6.775 -6.189 HOA8 LHI 276 
LHI HOA9 HOA9 H 0 0 N N N 0.166   -9.351  10.431 2.056   -7.915 -1.378 HOA9 LHI 277 
LHI O22  O22  O 0 1 N N N 4.778   -1.439  13.210 4.709   -4.901 6.373  O22  LHI 278 
LHI O23  O23  O 0 1 N N N 4.983   -3.824  11.762 6.614   -7.054 4.048  O23  LHI 279 
LHI H154 H154 H 0 0 N N N 4.679   -1.316  12.273 5.450   -4.285 6.449  H154 LHI 280 
LHI H155 H155 H 0 0 N N N 5.141   -3.038  12.271 7.365   -6.464 4.202  H155 LHI 281 
# 
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 
LHI N1  C23  SING N N 1   
LHI N1  C24  SING N N 2   
LHI N1  HN1  SING N N 3   
LHI N2  C15  SING N N 4   
LHI N2  C22  SING N N 5   
LHI N2  HN2  SING N N 6   
LHI N3  C29  SING N N 7   
LHI N3  C30  SING N N 8   
LHI N3  HN3  SING N N 9   
LHI N4  C36  SING N N 10  
LHI N4  C37  SING N N 11  
LHI N4  HN4  SING N N 12  
LHI N5  C37  SING N N 13  
LHI N5  C38  SING N N 14  
LHI N5  HN5  SING N N 15  
LHI N6  C10  SING N N 16  
LHI N6  C97  SING N N 17  
LHI N6  HN6  SING N N 18  
LHI N7  C20  SING N N 19  
LHI N7  C99  SING N N 20  
LHI N7  HN7  SING N N 21  
LHI C8  C9   SING N N 22  
LHI C8  C12  SING N N 23  
LHI C8  OB2  SING N N 24  
LHI C8  H8   SING N N 25  
LHI C9  C10  SING N N 26  
LHI C9  OB3  SING N N 27  
LHI C9  H9   SING N N 28  
LHI C10 C11  SING N N 29  
LHI C10 H10  SING N N 30  
LHI C11 OA2  SING N N 31  
LHI C11 OA3  SING N N 32  
LHI C11 H11  SING N N 33  
LHI C12 C13  SING N N 34  
LHI C12 OA2  SING N N 35  
LHI C12 H12  SING N N 36  
LHI C13 OA9  SING N N 37  
LHI C13 H13  SING N N 38  
LHI C13 H13A SING N N 39  
LHI C14 C15  SING N N 40  
LHI C14 C39  SING N N 41  
LHI C14 OB3  SING N N 42  
LHI C14 H14  SING N N 43  
LHI C15 OA4  DOUB N N 44  
LHI C16 C17  SING N N 45  
LHI C16 C20  SING N N 46  
LHI C16 OA7  SING N N 47  
LHI C16 H16  SING N N 48  
LHI C17 C18  SING N N 49  
LHI C17 OA6  SING N N 50  
LHI C17 H17  SING N N 51  
LHI C18 C21  SING N N 52  
LHI C18 OA5  SING N N 53  
LHI C18 H18  SING N N 54  
LHI C19 C20  SING N N 55  
LHI C19 OA5  SING N N 56  
LHI C19 OB2  SING N N 57  
LHI C19 H19  SING N N 58  
LHI C20 H20  SING N N 59  
LHI C21 OA8  SING N N 60  
LHI C21 H21  SING N N 61  
LHI C21 H21A SING N N 62  
LHI C22 C23  SING N N 63  
LHI C22 C40  SING N N 64  
LHI C22 H22  SING N N 65  
LHI C23 OB1  DOUB N N 66  
LHI C24 C25  SING N N 67  
LHI C24 H24  SING N N 68  
LHI C24 H24A SING N N 69  
LHI C25 OB7  SING N N 70  
LHI C25 H25  SING N N 71  
LHI C25 H25A SING N N 72  
LHI C26 C27  SING N N 73  
LHI C26 OB7  SING N N 74  
LHI C26 H26  SING N N 75  
LHI C26 H26A SING N N 76  
LHI C27 OB8  SING N N 77  
LHI C27 H27  SING N N 78  
LHI C27 H27A SING N N 79  
LHI C28 C29  SING N N 80  
LHI C28 OB8  SING N N 81  
LHI C28 H28  SING N N 82  
LHI C28 H28A SING N N 83  
LHI C29 H29  SING N N 84  
LHI C29 H29A SING N N 85  
LHI C30 C31  SING N N 86  
LHI C30 OC1  DOUB N N 87  
LHI C31 C32  SING N N 88  
LHI C31 H31  SING N N 89  
LHI C31 H31A SING N N 90  
LHI C32 C33  SING N N 91  
LHI C32 H32  SING N N 92  
LHI C32 H32A SING N N 93  
LHI C33 C34  SING N N 94  
LHI C33 H33  SING N N 95  
LHI C33 H33A SING N N 96  
LHI C34 C35  SING N N 97  
LHI C34 H34  SING N N 98  
LHI C34 H34A SING N N 99  
LHI C35 C36  SING N N 100 
LHI C35 SC7  SING N N 101 
LHI C35 H35  SING N N 102 
LHI C36 C38  SING N N 103 
LHI C36 H36  SING N N 104 
LHI C37 OB9  DOUB N N 105 
LHI C38 C96  SING N N 106 
LHI C38 H38  SING N N 107 
LHI C39 H39  SING N N 108 
LHI C39 H39A SING N N 109 
LHI C39 H39B SING N N 110 
LHI C40 H40  SING N N 111 
LHI C40 H40A SING N N 112 
LHI C40 H40B SING N N 113 
LHI C41 C42  SING N N 114 
LHI C41 H41  SING N N 115 
LHI C41 H41A SING N N 116 
LHI C41 H41B SING N N 117 
LHI C42 C43  SING N N 118 
LHI C42 C44  DOUB N N 119 
LHI C43 H43  SING N N 120 
LHI C43 H43A SING N N 121 
LHI C43 H43B SING N N 122 
LHI C44 C45  SING N N 123 
LHI C44 H44  SING N N 124 
LHI C45 C46  SING N N 125 
LHI C45 H45  SING N N 126 
LHI C45 H45A SING N N 127 
LHI C46 C47  SING N N 128 
LHI C46 H46  SING N N 129 
LHI C46 H46A SING N N 130 
LHI C47 C48  SING N N 131 
LHI C47 C49  DOUB N Z 132 
LHI C48 H48  SING N N 133 
LHI C48 H48A SING N N 134 
LHI C48 H48B SING N N 135 
LHI C49 C50  SING N N 136 
LHI C49 H49  SING N N 137 
LHI C50 C51  SING N N 138 
LHI C50 H50  SING N N 139 
LHI C50 H50A SING N N 140 
LHI C51 C52  SING N N 141 
LHI C51 H51  SING N N 142 
LHI C51 H51A SING N N 143 
LHI C52 C53  SING N N 144 
LHI C52 C54  DOUB N E 145 
LHI C53 H53  SING N N 146 
LHI C53 H53A SING N N 147 
LHI C53 H53B SING N N 148 
LHI C54 C55  SING N N 149 
LHI C54 H54  SING N N 150 
LHI C55 C56  SING N N 151 
LHI C55 H55  SING N N 152 
LHI C55 H55A SING N N 153 
LHI C56 C57  SING N N 154 
LHI C56 H56  SING N N 155 
LHI C56 H56A SING N N 156 
LHI C57 C58  SING N N 157 
LHI C57 C59  DOUB N E 158 
LHI C58 H58  SING N N 159 
LHI C58 H58A SING N N 160 
LHI C58 H58B SING N N 161 
LHI C59 C60  SING N N 162 
LHI C59 H59  SING N N 163 
LHI C60 C61  SING N N 164 
LHI C60 H60  SING N N 165 
LHI C60 H60A SING N N 166 
LHI C61 C62  SING N N 167 
LHI C61 H61  SING N N 168 
LHI C61 H61A SING N N 169 
LHI C62 C63  DOUB N E 170 
LHI C62 C65  SING N N 171 
LHI C63 C64  SING N N 172 
LHI C63 H63  SING N N 173 
LHI C64 C66  SING N N 174 
LHI C64 H64  SING N N 175 
LHI C64 H64A SING N N 176 
LHI C65 H65  SING N N 177 
LHI C65 H65A SING N N 178 
LHI C65 H65B SING N N 179 
LHI C66 C67  SING N N 180 
LHI C66 H66  SING N N 181 
LHI C66 H66A SING N N 182 
LHI C67 C68  DOUB N Z 183 
LHI C67 C70  SING N N 184 
LHI C68 C69  SING N N 185 
LHI C68 H68  SING N N 186 
LHI C69 C71  SING N N 187 
LHI C69 H69  SING N N 188 
LHI C69 H69A SING N N 189 
LHI C70 H70  SING N N 190 
LHI C70 H70A SING N N 191 
LHI C70 H70B SING N N 192 
LHI C71 C72  SING N N 193 
LHI C71 H71  SING N N 194 
LHI C71 H71A SING N N 195 
LHI C72 C73  DOUB N Z 196 
LHI C72 C75  SING N N 197 
LHI C73 C74  SING N N 198 
LHI C73 H73  SING N N 199 
LHI C74 C76  SING N N 200 
LHI C74 H74  SING N N 201 
LHI C74 H74A SING N N 202 
LHI C75 H75  SING N N 203 
LHI C75 H75A SING N N 204 
LHI C75 H75B SING N N 205 
LHI C76 C77  SING N N 206 
LHI C76 H76  SING N N 207 
LHI C76 H76A SING N N 208 
LHI C77 C78  DOUB N Z 209 
LHI C77 C80  SING N N 210 
LHI C78 C79  SING N N 211 
LHI C78 H78  SING N N 212 
LHI C79 C81  SING N N 213 
LHI C79 H79  SING N N 214 
LHI C79 H79A SING N N 215 
LHI C80 H80  SING N N 216 
LHI C80 H80A SING N N 217 
LHI C80 H80B SING N N 218 
LHI C81 C82  SING N N 219 
LHI C81 H81  SING N N 220 
LHI C81 H81A SING N N 221 
LHI C82 C83  DOUB N E 222 
LHI C82 C85  SING N N 223 
LHI C83 C84  SING N N 224 
LHI C83 H83  SING N N 225 
LHI C84 C86  SING N N 226 
LHI C84 H84  SING N N 227 
LHI C84 H84A SING N N 228 
LHI C85 H85  SING N N 229 
LHI C85 H85A SING N N 230 
LHI C85 H85B SING N N 231 
LHI C86 C87  SING N N 232 
LHI C86 H86  SING N N 233 
LHI C86 H86A SING N N 234 
LHI C87 C88  DOUB N E 235 
LHI C87 C90  SING N N 236 
LHI C88 C89  SING N N 237 
LHI C88 H88  SING N N 238 
LHI C89 C91  SING N N 239 
LHI C89 H89  SING N N 240 
LHI C89 H89A SING N N 241 
LHI C90 H90  SING N N 242 
LHI C90 H90A SING N N 243 
LHI C90 H90B SING N N 244 
LHI C91 C92  SING N N 245 
LHI C91 H91  SING N N 246 
LHI C91 H91A SING N N 247 
LHI C92 C93  DOUB N Z 248 
LHI C92 C95  SING N N 249 
LHI C93 C94  SING N N 250 
LHI C93 H93  SING N N 251 
LHI C94 OC2  SING N N 252 
LHI C94 H94  SING N N 253 
LHI C94 H94A SING N N 254 
LHI C95 H95  SING N N 255 
LHI C95 H95A SING N N 256 
LHI C95 H95B SING N N 257 
LHI C96 SC7  SING N N 258 
LHI C96 H96  SING N N 259 
LHI C96 H96A SING N N 260 
LHI C97 C98  SING N N 261 
LHI C97 OC3  DOUB N N 262 
LHI C98 H98  SING N N 263 
LHI C98 H98A SING N N 264 
LHI C98 H98B SING N N 265 
LHI C99 CA1  SING N N 266 
LHI C99 OC4  DOUB N N 267 
LHI CA1 HA1  SING N N 268 
LHI CA1 HA1A SING N N 269 
LHI CA1 HA1B SING N N 270 
LHI OA3 PC5  SING N N 271 
LHI OA6 HOA6 SING N N 272 
LHI OA7 HOA7 SING N N 273 
LHI OA8 HOA8 SING N N 274 
LHI OA9 HOA9 SING N N 275 
LHI OB4 PC5  DOUB N N 276 
LHI OB5 PC6  DOUB N N 277 
LHI OB6 PC5  SING N N 278 
LHI OB6 PC6  SING N N 279 
LHI OC2 PC6  SING N N 280 
LHI PC6 O22  SING N N 281 
LHI PC5 O23  SING N N 282 
LHI O22 H154 SING N N 283 
LHI O23 H155 SING N N 284 
# 
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 
LHI InChI            InChI                1.03  
;InChI=1S/C93H155N7O23P2S/c1-62(2)29-19-30-63(3)31-20-32-64(4)33-21-34-65(5)35-22-36-66(6)37-23-38-67(7)39-24-40-68(8)41-25-42-69(9)43-26-44-70(10)45-27-46-71(11)47-28-48-72(12)51-54-117-124(111,112)123-125(113,114)122-92-84(98-76(16)104)88(87(79(60-102)120-92)121-91-83(97-75(15)103)86(107)85(106)78(59-101)119-91)118-74(14)90(109)96-73(13)89(108)95-53-56-116-58-57-115-55-52-94-81(105)50-18-17-49-80-82-77(61-126-80)99-93(110)100-82/h29,31,33,35,37,39,41,43,45,47,51,73-74,77-80,82-88,91-92,101-102,106-107H,17-28,30,32,34,36,38,40,42,44,46,48-50,52-61H2,1-16H3,(H,94,105)(H,95,108)(H,96,109)(H,97,103)(H,98,104)(H,111,112)(H,113,114)(H2,99,100,110)/b63-31-,64-33?,65-35?,66-37?,67-39-,68-41-,69-43-,70-45?,71-47?,72-51-/t73-,74+,77-,78+,79+,80-,82-,83+,84+,85-,86+,87+,88+,91-,92+/m0/s1
;
LHI InChIKey         InChI                1.03  WLFSVWBINOGDFX-PARYEQGPSA-N 
LHI SMILES_CANONICAL CACTVS               3.370 
;C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34
;
LHI SMILES           CACTVS               3.370 
;C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34
;
LHI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 
;C[C@@H](C(=O)NCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)NC(=O)[C@@H](C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C
;
LHI SMILES           "OpenEye OEToolkits" 1.7.6 
"CC(C(=O)NCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)NC(=O)C(C)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C" 
# 
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 
LHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;[(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LHI "Create component" 2012-01-10 PDBJ 
# 
