data_CTQ
# 
_chem_comp.id                                    CTQ 
_chem_comp.name                                  "(2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C102 H190 N2 O32 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-17 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        2018.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTQ 
_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        8THE 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
CTQ C10  C1   C 0 1 N N N N N N 204.388 173.956 162.605 11.823  -2.462  2.236  C10  CTQ 1   
CTQ C13  C2   C 0 1 N N N N N N 202.936 172.266 165.089 8.035   -2.812  1.645  C13  CTQ 2   
CTQ C17  C3   C 0 1 N N S N N N 202.764 168.879 165.731 5.149   -2.826  -0.808 C17  CTQ 3   
CTQ C20  C4   C 0 1 N N N N N N 203.320 168.947 161.961 6.355   -6.108  -2.422 C20  CTQ 4   
CTQ C21  C5   C 0 1 N N N N N N 204.792 168.968 161.443 7.754   -6.597  -2.798 C21  CTQ 5   
CTQ C22  C6   C 0 1 N N N N N N 205.039 170.170 160.492 7.657   -7.993  -3.417 C22  CTQ 6   
CTQ C24  C7   C 0 1 N N N N N N 204.038 171.581 158.670 8.960   -9.878  -4.412 C24  CTQ 7   
CTQ C26  C8   C 0 1 N N N N N N 202.243 171.280 156.868 10.263  -11.764 -5.408 C26  CTQ 8   
CTQ C28  C9   C 0 1 N N N N N N 200.469 171.510 155.073 11.566  -13.649 -6.403 C28  CTQ 9   
CTQ C01  C10  C 0 1 N N N N N N 209.662 177.840 154.957 21.911  -1.965  7.254  C01  CTQ 10  
CTQ C02  C11  C 0 1 N N N N N N 208.934 177.059 156.031 21.074  -1.897  5.975  C02  CTQ 11  
CTQ C03  C12  C 0 1 N N N N N N 207.423 177.353 156.045 19.598  -2.106  6.319  C03  CTQ 12  
CTQ C04  C13  C 0 1 N N N N N N 206.567 176.149 156.446 18.761  -2.039  5.040  C04  CTQ 13  
CTQ C05  C14  C 0 1 N N N N N N 206.148 176.195 157.922 17.285  -2.247  5.384  C05  CTQ 14  
CTQ C06  C15  C 0 1 N N N N N N 207.286 175.807 158.880 16.449  -2.180  4.105  C06  CTQ 15  
CTQ C07  C16  C 0 1 N N N N N N 206.851 175.840 160.338 14.973  -2.388  4.450  C07  CTQ 16  
CTQ C08  C17  C 0 1 N N N N N N 205.949 174.660 160.737 14.136  -2.321  3.170  C08  CTQ 17  
CTQ C09  C18  C 0 1 N N N N N N 204.844 175.092 161.703 12.660  -2.530  3.515  C09  CTQ 18  
CTQ C11  C19  C 0 1 N N N N N N 203.584 174.450 163.802 10.347  -2.671  2.580  C11  CTQ 19  
CTQ C12  C20  C 0 1 N N N N N N 203.811 173.556 165.052 9.510   -2.603  1.301  C12  CTQ 20  
CTQ C14  C21  C 0 1 N N N N N N 203.421 171.326 166.226 7.210   -2.746  0.385  C14  CTQ 21  
CTQ O15  O1   O 0 1 N N N N N N 204.318 171.689 166.856 7.748   -2.552  -0.679 O15  CTQ 22  
CTQ O16  O2   O 0 1 N N N N N N 202.811 170.047 166.585 5.879   -2.902  0.445  O16  CTQ 23  
CTQ C18  C22  C 0 1 N N N N N N 203.738 168.839 164.525 5.052   -4.222  -1.427 C18  CTQ 24  
CTQ C19  C23  C 0 1 N N N N N N 203.099 168.142 163.293 6.452   -4.712  -1.803 C19  CTQ 25  
CTQ C23  C24  C 0 1 N N N N N N 204.249 170.133 159.176 9.057   -8.483  -3.793 C23  CTQ 26  
CTQ C25  C25  C 0 1 N N N N N N 203.699 171.678 157.179 10.360  -10.368 -4.789 C25  CTQ 27  
CTQ C27  C26  C 0 1 N N N N N N 201.753 172.058 155.660 11.663  -12.253 -5.784 C27  CTQ 28  
CTQ C29  C27  C 0 1 N N N N N N 203.020 167.580 166.716 3.742   -2.286  -0.546 C29  CTQ 29  
CTQ C30  C28  C 0 1 N N N N N N 202.084 167.600 168.044 3.834   -0.865  -0.052 C30  CTQ 30  
CTQ O31  O3   O 0 1 N N N N N N 201.791 168.636 168.479 4.914   -0.370  0.168  O31  CTQ 31  
CTQ O32  O4   O 0 1 N N N N N N 201.647 166.332 168.676 2.715   -0.149  0.145  O32  CTQ 32  
CTQ C33  C29  C 0 1 N N S N N N 200.556 166.421 169.724 2.881   1.237   0.544  C33  CTQ 33  
CTQ C34  C30  C 0 1 N N R N N N 199.304 165.713 169.349 1.704   2.065   0.021  C34  CTQ 34  
CTQ C35  C31  C 0 1 N N S N N N 198.734 164.609 170.295 0.410   1.561   0.664  C35  CTQ 35  
CTQ O36  O5   O 0 1 N N N N N N 199.350 164.406 171.616 0.521   1.646   2.086  O36  CTQ 36  
CTQ C37  C32  C 0 1 N N R N N N 200.719 164.823 171.776 1.576   0.854   2.636  C37  CTQ 37  
CTQ C38  C33  C 0 1 N N S N N N 201.062 166.174 171.110 2.917   1.330   2.072  C38  CTQ 38  
CTQ O39  O6   O 0 1 N N N N N N 202.459 166.236 171.172 3.968   0.503   2.576  O39  CTQ 39  
CTQ P40  P1   P 0 1 N N N N N N 203.289 167.283 172.108 5.197   1.077   3.444  P40  CTQ 40  
CTQ O41  O7   O 0 1 N N N N N N 202.570 167.831 173.255 6.251   -0.105  3.729  O41  CTQ 41  
CTQ O42  O8   O 0 1 N N N N N N 203.855 168.358 171.240 5.865   2.164   2.694  O42  CTQ 42  
CTQ O43  O9   O 0 1 N N N N N N 204.397 166.511 172.733 4.644   1.652   4.843  O43  CTQ 43  
CTQ C44  C34  C 0 1 N N N N N N 200.860 165.059 173.309 1.582   1.000   4.159  C44  CTQ 44  
CTQ O45  O10  O 0 1 N N N N N N 200.873 163.685 173.997 0.377   0.451   4.696  O45  CTQ 45  
CTQ C46  C35  C 0 1 N N R N N N 200.224 163.612 175.243 0.228   0.641   6.104  C46  CTQ 46  
CTQ C47  C36  C 0 1 N N N N N N 200.046 162.095 175.547 -1.103  0.038   6.562  C47  CTQ 47  
CTQ C48  C37  C 0 1 N N R N N N 198.950 161.601 174.664 -1.283  0.299   8.061  C48  CTQ 48  
CTQ C49  C38  C 0 1 N N S N N N 197.656 162.034 175.232 -1.208  1.807   8.318  C49  CTQ 49  
CTQ C50  C39  C 0 1 N N S N N N 197.687 163.540 175.592 0.126   2.342   7.792  C50  CTQ 50  
CTQ O51  O11  O 0 1 N N N N N N 198.913 164.267 175.140 0.244   2.039   6.400  O51  CTQ 51  
CTQ C52  C40  C 0 1 N N R N N N 196.501 164.294 174.945 0.184   3.857   7.991  C52  CTQ 52  
CTQ C53  C41  C 0 1 N N N N N N 196.432 165.768 175.301 1.461   4.408   7.354  C53  CTQ 53  
CTQ O54  O12  O 0 1 N N N N N N 196.366 166.525 174.102 1.573   5.803   7.640  O54  CTQ 54  
CTQ O55  O13  O 0 1 N N N N N N 196.704 164.241 173.579 -0.955  4.462   7.375  O55  CTQ 55  
CTQ O56  O14  O 0 1 N N N N N N 196.532 161.706 174.208 -2.284  2.461   7.642  O56  CTQ 56  
CTQ ODP  O15  O 0 1 N N N N N N 198.985 160.160 174.509 -0.246  -0.362  8.790  ODP  CTQ 57  
CTQ CER  C42  C 0 1 N N N N N N 201.016 164.329 176.263 1.363   -0.039  6.826  CER  CTQ 58  
CTQ OES  O16  O 0 1 N N N N N N 200.452 164.937 177.201 1.459   -1.378  6.815  OES  CTQ 59  
CTQ OET  O17  O 0 1 N N N N N N 202.267 164.375 176.203 2.186   0.621   7.415  OET  CTQ 60  
CTQ OEU  O18  O 0 1 N N N N N N 198.707 163.353 169.685 0.186   0.202   0.284  OEU  CTQ 61  
CTQ CEV  C43  C 0 1 N N N N N N 197.398 162.816 169.512 -1.068  -0.325  0.720  CEV  CTQ 62  
CTQ CEW  C44  C 0 1 N N R N N N 197.541 161.425 168.948 -2.146  -0.000  -0.317 CEW  CTQ 63  
CTQ CEX  C45  C 0 1 N N R N N N 198.124 161.313 167.532 -3.513  -0.442  0.212  CEX  CTQ 64  
CTQ CEY  C46  C 0 1 N N R N N N 197.250 160.919 166.415 -4.577  -0.168  -0.855 CEY  CTQ 65  
CTQ CEZ  C47  C 0 1 N N S N N N 195.798 160.933 166.594 -4.190  -0.897  -2.145 CEZ  CTQ 66  
CTQ CF0  C48  C 0 1 N N S N N N 195.295 160.811 168.020 -2.797  -0.438  -2.583 CF0  CTQ 67  
CTQ OF1  O19  O 0 1 N N N N N N 196.261 160.787 169.116 -1.861  -0.693  -1.534 OF1  CTQ 68  
CTQ OF2  O20  O 0 1 N N N N N N 194.301 161.702 168.342 -2.405  -1.155  -3.756 OF2  CTQ 69  
CTQ PF3  P2   P 0 1 N N N N N N 193.303 161.054 169.497 -1.319  -0.596  -4.804 PF3  CTQ 70  
CTQ OF4  O21  O 0 1 N N N N N N 193.964 159.972 170.307 0.120   -0.502  -4.086 OF4  CTQ 71  
CTQ OF5  O22  O 0 1 N N N N N N 192.904 162.133 170.463 -1.226  -1.593  -6.064 OF5  CTQ 72  
CTQ OF6  O23  O 0 1 N N N N N N 192.137 160.378 168.821 -1.727  0.749   -5.267 OF6  CTQ 73  
CTQ NF7  N1   N 0 1 N N N N N N 195.112 161.985 165.853 -4.176  -2.343  -1.906 NF7  CTQ 74  
CTQ CF8  C49  C 0 1 N N N N N N 194.036 161.642 164.905 -5.299  -3.066  -2.087 CF8  CTQ 75  
CTQ OF9  O24  O 0 1 N N N N N N 193.701 160.524 164.738 -6.320  -2.521  -2.448 OF9  CTQ 76  
CTQ CFA  C50  C 0 1 N N N N N N 193.314 162.694 164.096 -5.285  -4.553  -1.840 CFA  CTQ 77  
CTQ CFB  C51  C 0 1 N N R N N N 192.644 162.160 162.825 -6.675  -5.129  -2.117 CFB  CTQ 78  
CTQ CFC  C52  C 0 1 N N N N N N 193.587 161.625 161.746 -6.630  -6.653  -1.988 CFC  CTQ 79  
CTQ CFD  C53  C 0 1 N N N N N N 193.537 162.487 160.480 -7.987  -7.238  -2.385 CFD  CTQ 80  
CTQ CFE  C54  C 0 1 N N N N N N 192.341 162.118 159.590 -7.943  -8.762  -2.257 CFE  CTQ 81  
CTQ CFF  C55  C 0 1 N N N N N N 192.056 163.194 158.549 -9.299  -9.347  -2.654 CFF  CTQ 82  
CTQ CFG  C56  C 0 1 N N N N N N 192.456 162.756 157.135 -9.255  -10.871 -2.525 CFG  CTQ 83  
CTQ CFH  C57  C 0 1 N N N N N N 192.941 163.930 156.296 -10.611 -11.456 -2.923 CFH  CTQ 84  
CTQ CFI  C58  C 0 1 N N N N N N 191.775 164.759 155.763 -10.567 -12.980 -2.794 CFI  CTQ 85  
CTQ CFJ  C59  C 0 1 N N N N N N 191.975 165.097 154.281 -11.924 -13.565 -3.191 CFJ  CTQ 86  
CTQ CFK  C60  C 0 1 N N N N N N 193.141 166.064 154.039 -11.879 -15.089 -3.063 CFK  CTQ 87  
CTQ CFL  C61  C 0 1 N N N N N N 193.183 166.510 152.597 -13.236 -15.675 -3.460 CFL  CTQ 88  
CTQ CFM  C62  C 0 1 N N N N N N 194.596 166.832 152.145 -13.191 -17.198 -3.331 CFM  CTQ 89  
CTQ OFN  O25  O 0 1 N N N N N N 191.744 161.115 163.112 -7.607  -4.598  -1.173 OFN  CTQ 90  
CTQ OFO  O26  O 0 1 N N N N N N 197.584 161.655 165.254 -5.865  -0.652  -0.391 OFO  CTQ 91  
CTQ CFP  C63  C 0 1 N N N N N N 197.136 161.145 163.959 -6.632  0.213   0.290  CFP  CTQ 92  
CTQ OFQ  O27  O 0 1 N N N N N N 196.695 160.059 163.833 -6.240  1.338   0.493  OFQ  CTQ 93  
CTQ CFR  C64  C 0 1 N N N N N N 197.223 162.077 162.695 -7.982  -0.218  0.803  CFR  CTQ 94  
CTQ CFS  C65  C 0 1 N N R N N N 197.301 161.209 161.378 -8.644  0.948   1.539  CFS  CTQ 95  
CTQ CFT  C66  C 0 1 N N N N N N 197.528 162.049 160.056 -10.064 0.552   1.951  CFT  CTQ 96  
CTQ CFU  C67  C 0 1 N N N N N N 198.776 162.988 160.143 -10.769 1.757   2.576  CFU  CTQ 97  
CTQ CFV  C68  C 0 1 N N N N N N 199.435 163.241 158.752 -12.188 1.360   2.987  CFV  CTQ 98  
CTQ CFW  C69  C 0 1 N N N N N N 198.792 164.486 158.061 -12.894 2.566   3.612  CFW  CTQ 99  
CTQ CFX  C70  C 0 1 N N N N N N 199.828 165.226 157.158 -14.313 2.169   4.024  CFX  CTQ 100 
CTQ CFY  C71  C 0 1 N N N N N N 199.176 166.050 156.021 -15.019 3.374   4.648  CFY  CTQ 101 
CTQ CFZ  C72  C 0 1 N N N N N N 199.312 165.337 154.648 -16.438 2.977   5.060  CFZ  CTQ 102 
CTQ CG0  C73  C 0 1 N N N N N N 198.193 165.760 153.665 -17.143 4.183   5.685  CG0  CTQ 103 
CTQ CG1  C74  C 0 1 N N N N N N 197.477 164.559 153.001 -18.562 3.786   6.096  CG1  CTQ 104 
CTQ CG2  C75  C 0 1 N N N N N N 196.489 163.874 153.956 -19.268 4.991   6.721  CG2  CTQ 105 
CTQ CG3  C76  C 0 1 N N N N N N 195.361 163.177 153.181 -20.687 4.595   7.133  CG3  CTQ 106 
CTQ OG4  O28  O 0 1 N N N N N N 198.368 160.327 161.542 -7.883  1.270   2.705  OG4  CTQ 107 
CTQ OG5  O29  O 0 1 N N N N N N 198.778 162.485 167.200 -3.481  -1.839  0.510  OG5  CTQ 108 
CTQ NG6  N2   N 0 1 N N N N N N 199.074 165.266 167.950 1.615   1.924   -1.435 NG6  CTQ 109 
CTQ CG7  C77  C 0 1 N N N N N N 197.731 165.571 167.314 1.032   2.891   -2.171 CG7  CTQ 110 
CTQ OG8  O30  O 0 1 N N N N N N 196.911 166.153 167.927 0.582   3.878   -1.629 OG8  CTQ 111 
CTQ CG9  C78  C 0 1 N N N N N N 197.219 165.139 165.902 0.940   2.746   -3.668 CG9  CTQ 112 
CTQ CGA  C79  C 0 1 N N R N N N 197.958 165.414 164.554 0.111   3.896   -4.242 CGA  CTQ 113 
CTQ CGB  C80  C 0 1 N N N N N N 197.104 166.356 163.598 -1.314  3.823   -3.690 CGB  CTQ 114 
CTQ CGC  C81  C 0 1 N N N N N N 195.813 165.696 163.067 -2.175  4.900   -4.354 CGC  CTQ 115 
CTQ CGD  C82  C 0 1 N N N N N N 195.924 165.208 161.601 -3.599  4.826   -3.802 CGD  CTQ 116 
CTQ CGE  C83  C 0 1 N N N N N N 195.161 166.070 160.584 -4.460  5.903   -4.466 CGE  CTQ 117 
CTQ CGF  C84  C 0 1 N N N N N N 195.440 165.635 159.147 -5.885  5.830   -3.914 CGF  CTQ 118 
CTQ CGG  C85  C 0 1 N N N N N N 196.074 166.744 158.295 -6.745  6.907   -4.578 CGG  CTQ 119 
CTQ CGH  C86  C 0 1 N N N N N N 195.481 166.951 156.909 -8.170  6.833   -4.026 CGH  CTQ 120 
CTQ CGI  C87  C 0 1 N N N N N N 195.400 168.441 156.643 -9.031  7.910   -4.690 CGI  CTQ 121 
CTQ CGJ  C88  C 0 1 N N N N N N 195.511 168.855 155.173 -10.455 7.837   -4.138 CGJ  CTQ 122 
CTQ CGK  C89  C 0 1 N N N N N N 194.729 170.138 154.878 -11.316 8.914   -4.802 CGK  CTQ 123 
CTQ CGL  C90  C 0 1 N N N N N N 195.587 171.406 154.763 -12.741 8.840   -4.249 CGL  CTQ 124 
CTQ OGM  O31  O 0 1 N N N N N N 199.209 166.015 164.850 0.712   5.162   -3.864 OGM  CTQ 125 
CTQ CGN  C91  C 0 1 N N N N N N 200.288 165.677 163.952 1.697   5.628   -4.648 CGN  CTQ 126 
CTQ OGO  O32  O 0 1 N N N N N N 201.392 165.676 164.372 1.982   5.047   -5.669 OGO  CTQ 127 
CTQ CGP  C92  C 0 1 N N N N N N 200.024 165.327 162.444 2.447   6.875   -4.256 CGP  CTQ 128 
CTQ CGQ  C93  C 0 1 N N N N N N 201.297 164.956 161.628 3.508   7.186   -5.313 CGQ  CTQ 129 
CTQ CGR  C94  C 0 1 N N N N N N 201.412 165.896 160.433 4.269   8.452   -4.915 CGR  CTQ 130 
CTQ CGS  C95  C 0 1 N N N N N N 202.635 165.607 159.538 5.331   8.762   -5.973 CGS  CTQ 131 
CTQ CGT  C96  C 0 1 N N N N N N 203.085 166.895 158.838 6.092   10.029  -5.575 CGT  CTQ 132 
CTQ CGU  C97  C 0 1 N N N N N N 203.734 166.641 157.480 7.153   10.339  -6.632 CGU  CTQ 133 
CTQ CGV  C98  C 0 1 N N N N N N 202.685 166.273 156.464 7.914   11.606  -6.234 CGV  CTQ 134 
CTQ CGW  C99  C 0 1 N N N N N N 203.113 166.480 155.016 8.976   11.916  -7.291 CGW  CTQ 135 
CTQ CGX  C100 C 0 1 N N N N N N 202.773 167.884 154.536 9.737   13.182  -6.893 CGX  CTQ 136 
CTQ CGY  C101 C 0 1 N N N N N N 204.031 168.762 154.492 10.798  13.493  -7.950 CGY  CTQ 137 
CTQ CGZ  C102 C 0 1 N N N N N N 203.868 169.901 153.514 11.559  14.759  -7.552 CGZ  CTQ 138 
CTQ H1   H1   H 0 1 N N N N N N 203.761 173.269 162.018 11.953  -1.486  1.768  H1   CTQ 139 
CTQ H2   H2   H 0 1 N N N N N N 205.275 173.419 162.973 12.149  -3.242  1.547  H2   CTQ 140 
CTQ H3   H3   H 0 1 N N N N N N 201.887 172.543 165.268 7.905   -3.788  2.113  H3   CTQ 141 
CTQ H4   H4   H 0 1 N N N N N N 203.018 171.743 164.125 7.708   -2.033  2.334  H4   CTQ 142 
CTQ H5   H5   H 0 1 N N N N N N 201.743 168.771 165.335 5.673   -2.160  -1.493 H5   CTQ 143 
CTQ H6   H6   H 0 1 N N N N N N 203.003 169.986 162.133 5.732   -6.066  -3.316 H6   CTQ 144 
CTQ H7   H7   H 0 1 N N N N N N 202.689 168.496 161.181 5.911   -6.795  -1.702 H7   CTQ 145 
CTQ H8   H8   H 0 1 N N N N N N 204.994 168.033 160.899 8.198   -5.910  -3.519 H8   CTQ 146 
CTQ H9   H9   H 0 1 N N N N N N 205.473 169.046 162.303 8.377   -6.639  -1.905 H9   CTQ 147 
CTQ H10  H10  H 0 1 N N N N N N 206.111 170.195 160.245 7.214   -8.680  -2.697 H10  CTQ 148 
CTQ H11  H11  H 0 1 N N N N N N 204.765 171.091 161.028 7.035   -7.951  -4.311 H11  CTQ 149 
CTQ H12  H12  H 0 1 N N N N N N 204.962 172.149 158.852 8.517   -10.565 -3.692 H12  CTQ 150 
CTQ H13  H13  H 0 1 N N N N N N 203.213 172.030 159.242 8.338   -9.837  -5.306 H13  CTQ 151 
CTQ H14  H14  H 0 1 N N N N N N 201.607 171.510 157.735 9.819   -12.451 -4.687 H14  CTQ 152 
CTQ H15  H15  H 0 1 N N N N N N 202.195 170.202 156.654 9.641   -11.722 -6.301 H15  CTQ 153 
CTQ H16  H16  H 0 1 N N N N N N 200.173 172.118 154.206 12.563  -13.998 -6.671 H16  CTQ 154 
CTQ H17  H17  H 0 1 N N N N N N 200.627 170.469 154.754 11.122  -14.336 -5.682 H17  CTQ 155 
CTQ H18  H18  H 0 1 N N N N N N 199.675 171.544 155.833 10.943  -13.608 -7.297 H18  CTQ 156 
CTQ H19  H19  H 0 1 N N N N N N 210.734 177.596 154.988 21.781  -2.941  7.722  H19  CTQ 157 
CTQ H20  H20  H 0 1 N N N N N N 209.254 177.574 153.971 22.962  -1.816  7.009  H20  CTQ 158 
CTQ H21  H21  H 0 1 N N N N N N 209.526 178.918 155.132 21.585  -1.185  7.943  H21  CTQ 159 
CTQ H22  H22  H 0 1 N N N N N N 209.084 175.984 155.850 21.204  -0.921  5.507  H22  CTQ 160 
CTQ H23  H23  H 0 1 N N N N N N 209.356 177.328 157.011 21.400  -2.677  5.286  H23  CTQ 161 
CTQ H24  H24  H 0 1 N N N N N N 207.234 178.167 156.760 19.468  -3.082  6.787  H24  CTQ 162 
CTQ H25  H25  H 0 1 N N N N N N 207.122 177.673 155.037 19.272  -1.327  7.008  H25  CTQ 163 
CTQ H26  H26  H 0 1 N N N N N N 205.661 176.136 155.822 18.891  -1.063  4.572  H26  CTQ 164 
CTQ H27  H27  H 0 1 N N N N N N 207.146 175.230 156.272 19.087  -2.818  4.351  H27  CTQ 165 
CTQ H28  H28  H 0 1 N N N N N N 205.820 177.217 158.162 17.156  -3.223  5.852  H28  CTQ 166 
CTQ H29  H29  H 0 1 N N N N N N 205.311 175.497 158.071 16.959  -1.468  6.073  H29  CTQ 167 
CTQ H30  H30  H 0 1 N N N N N N 207.623 174.789 158.635 16.578  -1.204  3.637  H30  CTQ 168 
CTQ H31  H31  H 0 1 N N N N N N 208.119 176.512 158.743 16.775  -2.959  3.416  H31  CTQ 169 
CTQ H32  H32  H 0 1 N N N N N N 207.751 175.819 160.970 14.843  -3.364  4.918  H32  CTQ 170 
CTQ H33  H33  H 0 1 N N N N N N 206.300 176.775 160.516 14.646  -1.609  5.138  H33  CTQ 171 
CTQ H34  H34  H 0 1 N N N N N N 205.487 174.243 159.830 14.265  -1.345  2.703  H34  CTQ 172 
CTQ H35  H35  H 0 1 N N N N N N 206.565 173.889 161.222 14.462  -3.100  2.482  H35  CTQ 173 
CTQ H36  H36  H 0 1 N N N N N N 205.224 175.911 162.331 12.334  -1.750  4.204  H36  CTQ 174 
CTQ H37  H37  H 0 1 N N N N N N 203.982 175.447 161.119 12.530  -3.506  3.983  H37  CTQ 175 
CTQ H38  H38  H 0 1 N N N N N N 203.892 175.479 164.039 10.218  -3.647  3.048  H38  CTQ 176 
CTQ H39  H39  H 0 1 N N N N N N 202.515 174.437 163.544 10.021  -1.892  3.269  H39  CTQ 177 
CTQ H40  H40  H 0 1 N N N N N N 204.869 173.255 165.072 9.837   -3.383  0.612  H40  CTQ 178 
CTQ H41  H41  H 0 1 N N N N N N 203.583 174.152 165.948 9.640   -1.628  0.833  H41  CTQ 179 
CTQ H42  H42  H 0 1 N N N N N N 204.644 168.287 164.817 4.608   -4.909  -0.706 H42  CTQ 180 
CTQ H43  H43  H 0 1 N N N N N N 204.009 169.869 164.251 4.429   -4.181  -2.321 H43  CTQ 181 
CTQ H44  H44  H 0 1 N N N N N N 202.018 168.040 163.468 7.074   -4.753  -0.909 H44  CTQ 182 
CTQ H45  H45  H 0 1 N N N N N N 203.548 167.144 163.180 6.896   -4.025  -2.523 H45  CTQ 183 
CTQ H46  H46  H 0 1 N N N N N N 203.272 169.656 159.346 9.501   -7.795  -4.514 H46  CTQ 184 
CTQ H47  H47  H 0 1 N N N N N N 204.811 169.559 158.425 9.680   -8.524  -2.900 H47  CTQ 185 
CTQ H48  H48  H 0 1 N N N N N N 204.372 171.010 156.622 10.804  -9.681  -5.509 H48  CTQ 186 
CTQ H49  H49  H 0 1 N N N N N N 203.857 172.716 156.850 10.983  -10.409 -3.895 H49  CTQ 187 
CTQ H50  H50  H 0 1 N N N N N N 202.533 172.026 154.885 12.107  -11.566 -6.504 H50  CTQ 188 
CTQ H51  H51  H 0 1 N N N N N N 201.581 173.101 155.963 12.286  -12.295 -4.890 H51  CTQ 189 
CTQ H52  H52  H 0 1 N N N N N N 202.806 166.662 166.149 3.165   -2.312  -1.471 H52  CTQ 190 
CTQ H53  H53  H 0 1 N N N N N N 204.074 167.580 167.030 3.250   -2.901  0.206  H53  CTQ 191 
CTQ H54  H54  H 0 1 N N N N N N 200.275 167.485 169.726 3.813   1.625   0.133  H54  CTQ 192 
CTQ H55  H55  H 0 1 N N N N N N 198.550 166.506 169.462 1.854   3.114   0.277  H55  CTQ 193 
CTQ H56  H56  H 0 1 N N N N N N 197.690 164.900 170.484 -0.426  2.175   0.328  H56  CTQ 194 
CTQ H57  H57  H 0 1 N N N N N N 201.424 164.046 171.447 1.421   -0.192  2.372  H57  CTQ 195 
CTQ H58  H58  H 0 1 N N N N N N 200.647 166.961 171.756 3.093   2.364   2.370  H58  CTQ 196 
CTQ H59  H59  H 0 1 N N N N N N 202.602 168.780 173.226 7.019   0.169   4.248  H59  CTQ 197 
CTQ H60  H60  H 0 1 N N N N N N 205.231 166.865 172.448 4.193   0.993   5.388  H60  CTQ 198 
CTQ H61  H61  H 0 1 N N N N N N 201.799 165.592 173.521 2.440   0.468   4.572  H61  CTQ 199 
CTQ H62  H62  H 0 1 N N N N N N 200.010 165.653 173.676 1.649   2.056   4.423  H62  CTQ 200 
CTQ H63  H63  H 0 1 N N N N N N 199.775 161.950 176.603 -1.921  0.501   6.011  H63  CTQ 201 
CTQ H64  H64  H 0 1 N N N N N N 200.979 161.554 175.330 -1.100  -1.036  6.377  H64  CTQ 202 
CTQ H65  H65  H 0 1 N N N N N N 199.069 162.067 173.675 -2.254  -0.078  8.383  H65  CTQ 203 
CTQ H66  H66  H 0 1 N N N N N N 197.458 161.465 176.152 -1.281  1.998   9.389  H66  CTQ 204 
CTQ H67  H67  H 0 1 N N N N N N 197.600 163.634 176.684 0.946   1.872   8.337  H67  CTQ 205 
CTQ H68  H68  H 0 1 N N N N N N 195.560 163.802 175.233 0.183   4.084   9.057  H68  CTQ 206 
CTQ H69  H69  H 0 1 N N N N N N 197.329 166.053 175.870 2.325   3.883   7.761  H69  CTQ 207 
CTQ H70  H70  H 0 1 N N N N N N 195.536 165.960 175.909 1.422   4.260   6.275  H70  CTQ 208 
CTQ H71  H71  H 0 1 N N N N N N 196.322 167.450 174.313 2.362   6.219   7.266  H71  CTQ 209 
CTQ H72  H72  H 0 1 N N N N N N 196.755 163.334 173.301 -1.018  4.301   6.423  H72  CTQ 210 
CTQ H73  H73  H 0 1 N N N N N N 195.693 161.979 174.560 -3.162  2.167   7.923  H73  CTQ 211 
CTQ H74  H74  H 0 1 N N N N N N 199.823 159.901 174.143 -0.234  -1.322  8.673  H74  CTQ 212 
CTQ H75  H75  H 0 1 N N N N N N 201.107 165.358 177.745 2.204   -1.768  7.293  H75  CTQ 213 
CTQ H76  H76  H 0 1 N N N N N N 196.825 163.445 168.815 -0.988  -1.406  0.834  H76  CTQ 214 
CTQ H77  H77  H 0 1 N N N N N N 196.879 162.775 170.481 -1.338  0.122   1.676  H77  CTQ 215 
CTQ H78  H78  H 0 1 N N N N N N 198.249 160.900 169.606 -2.158  1.074   -0.504 H78  CTQ 216 
CTQ H79  H79  H 0 1 N N N N N N 198.892 160.529 167.600 -3.751  0.118   1.117  H79  CTQ 217 
CTQ H80  H80  H 0 1 N N N N N N 197.509 159.873 166.196 -4.636  0.903   -1.045 H80  CTQ 218 
CTQ H81  H81  H 0 1 N N N N N N 195.459 160.001 166.118 -4.913  -0.664  -2.927 H81  CTQ 219 
CTQ H82  H82  H 0 1 N N N N N N 194.820 159.819 168.050 -2.818  0.630   -2.800 H82  CTQ 220 
CTQ H83  H83  H 0 1 N N N N N N 193.492 159.156 170.191 0.485   -1.359  -3.825 H83  CTQ 221 
CTQ H84  H84  H 0 1 N N N N N N 191.957 162.207 170.483 -0.589  -1.318  -6.737 H84  CTQ 222 
CTQ H85  H85  H 0 1 N N N N N N 195.372 162.941 165.988 -3.359  -2.779  -1.617 H85  CTQ 223 
CTQ H86  H86  H 0 1 N N N N N N 194.043 163.465 163.804 -4.558  -5.024  -2.502 H86  CTQ 224 
CTQ H87  H87  H 0 1 N N N N N N 192.538 163.145 164.731 -5.011  -4.747  -0.803 H87  CTQ 225 
CTQ H88  H88  H 0 1 N N N N N N 192.083 162.995 162.380 -6.986  -4.859  -3.126 H88  CTQ 226 
CTQ H89  H89  H 0 1 N N N N N N 193.291 160.597 161.490 -5.857  -7.050  -2.645 H89  CTQ 227 
CTQ H90  H90  H 0 1 N N N N N N 194.615 161.624 162.138 -6.406  -6.924  -0.956 H90  CTQ 228 
CTQ H91  H91  H 0 1 N N N N N N 194.466 162.337 159.910 -8.761  -6.840  -1.729 H91  CTQ 229 
CTQ H92  H92  H 0 1 N N N N N N 193.452 163.544 160.771 -8.212  -6.967  -3.417 H92  CTQ 230 
CTQ H93  H93  H 0 1 N N N N N N 191.451 161.992 160.224 -7.169  -9.160  -2.914 H93  CTQ 231 
CTQ H94  H94  H 0 1 N N N N N N 192.560 161.172 159.073 -7.718  -9.033  -1.225 H94  CTQ 232 
CTQ H95  H95  H 0 1 N N N N N N 192.622 164.100 158.812 -10.073 -8.950  -1.997 H95  CTQ 233 
CTQ H96  H96  H 0 1 N N N N N N 190.979 163.419 158.558 -9.524  -9.076  -3.686 H96  CTQ 234 
CTQ H97  H97  H 0 1 N N N N N N 191.583 162.303 156.642 -8.481  -11.269 -3.182 H97  CTQ 235 
CTQ H98  H98  H 0 1 N N N N N N 193.263 162.012 157.208 -9.030  -11.142 -1.494 H98  CTQ 236 
CTQ H99  H99  H 0 1 N N N N N N 193.523 163.545 155.446 -11.385 -11.059 -2.266 H99  CTQ 237 
CTQ H100 H100 H 0 0 N N N N N N 193.581 164.573 156.918 -10.836 -11.185 -3.954 H100 CTQ 238 
CTQ H101 H101 H 0 0 N N N N N N 191.705 165.693 156.339 -9.793  -13.378 -3.451 H101 CTQ 239 
CTQ H102 H102 H 0 0 N N N N N N 190.843 164.186 155.879 -10.343 -13.251 -1.762 H102 CTQ 240 
CTQ H103 H103 H 0 0 N N N N N N 191.052 165.558 153.899 -12.697 -13.168 -2.535 H103 CTQ 241 
CTQ H104 H104 H 0 0 N N N N N N 192.173 164.164 153.732 -12.148 -13.294 -4.223 H104 CTQ 242 
CTQ H105 H105 H 0 0 N N N N N N 194.086 165.558 154.287 -11.106 -15.487 -3.719 H105 CTQ 243 
CTQ H106 H106 H 0 0 N N N N N N 193.017 166.946 154.685 -11.655 -15.360 -2.031 H106 CTQ 244 
CTQ H107 H107 H 0 0 N N N N N N 192.560 167.410 152.485 -14.010 -15.277 -2.803 H107 CTQ 245 
CTQ H108 H108 H 0 0 N N N N N N 192.782 165.705 151.964 -13.460 -15.403 -4.492 H108 CTQ 246 
CTQ H109 H109 H 0 0 N N N N N N 194.581 167.152 151.093 -12.418 -17.596 -3.988 H109 CTQ 247 
CTQ H110 H110 H 0 0 N N N N N N 195.005 167.641 152.768 -12.967 -17.469 -2.300 H110 CTQ 248 
CTQ H111 H111 H 0 0 N N N N N N 195.227 165.936 152.247 -14.158 -17.615 -3.614 H111 CTQ 249 
CTQ H112 H112 H 0 0 N N N N N N 192.117 160.549 163.778 -7.392  -4.800  -0.252 H112 CTQ 250 
CTQ H113 H113 H 0 0 N N N N N N 198.123 162.706 162.769 -8.609  -0.522  -0.035 H113 CTQ 251 
CTQ H114 H114 H 0 0 N N N N N N 196.330 162.718 162.655 -7.860  -1.057  1.488  H114 CTQ 252 
CTQ H115 H115 H 0 0 N N N N N N 196.355 160.658 161.274 -8.686  1.816   0.881  H115 CTQ 253 
CTQ H116 H116 H 0 0 N N N N N N 196.636 162.666 159.874 -10.618 0.221   1.072  H116 CTQ 254 
CTQ H117 H117 H 0 0 N N N N N N 197.670 161.352 159.217 -10.018 -0.259  2.678  H117 CTQ 255 
CTQ H118 H118 H 0 0 N N N N N N 199.521 162.524 160.806 -10.215 2.088   3.454  H118 CTQ 256 
CTQ H119 H119 H 0 0 N N N N N N 198.461 163.954 160.565 -10.815 2.568   1.849  H119 CTQ 257 
CTQ H120 H120 H 0 0 N N N N N N 199.287 162.357 158.115 -12.743 1.030   2.109  H120 CTQ 258 
CTQ H121 H121 H 0 0 N N N N N N 200.512 163.419 158.888 -12.142 0.549   3.714  H121 CTQ 259 
CTQ H122 H122 H 0 0 N N N N N N 198.430 165.179 158.835 -12.340 2.896   4.490  H122 CTQ 260 
CTQ H123 H123 H 0 0 N N N N N N 197.946 164.155 157.440 -12.940 3.376   2.885  H123 CTQ 261 
CTQ H124 H124 H 0 0 N N N N N N 200.495 164.477 156.707 -14.867 1.838   3.145  H124 CTQ 262 
CTQ H125 H125 H 0 0 N N N N N N 200.416 165.908 157.789 -14.267 1.358   4.751  H125 CTQ 263 
CTQ H126 H126 H 0 0 N N N N N N 199.669 167.032 155.964 -14.464 3.705   5.527  H126 CTQ 264 
CTQ H127 H127 H 0 0 N N N N N N 198.108 166.188 156.247 -15.065 4.185   3.921  H127 CTQ 265 
CTQ H128 H128 H 0 0 N N N N N N 199.256 164.250 154.805 -16.992 2.647   4.182  H128 CTQ 266 
CTQ H129 H129 H 0 0 N N N N N N 200.287 165.594 154.209 -16.392 2.167   5.787  H129 CTQ 267 
CTQ H130 H130 H 0 0 N N N N N N 198.639 166.382 152.874 -16.589 4.513   6.563  H130 CTQ 268 
CTQ H131 H131 H 0 0 N N N N N N 197.447 166.350 154.218 -17.189 4.994   4.958  H131 CTQ 269 
CTQ H132 H132 H 0 0 N N N N N N 196.926 164.918 152.119 -19.117 3.455   5.218  H132 CTQ 270 
CTQ H133 H133 H 0 0 N N N N N N 198.234 163.825 152.687 -18.517 2.975   6.823  H133 CTQ 271 
CTQ H134 H134 H 0 0 N N N N N N 197.029 163.126 154.555 -18.714 5.322   7.599  H134 CTQ 272 
CTQ H135 H135 H 0 0 N N N N N N 196.051 164.631 154.623 -19.314 5.802   5.994  H135 CTQ 273 
CTQ H136 H136 H 0 0 N N N N N N 194.671 162.697 153.890 -21.242 4.264   6.254  H136 CTQ 274 
CTQ H137 H137 H 0 0 N N N N N N 194.813 163.920 152.583 -20.641 3.784   7.860  H137 CTQ 275 
CTQ H138 H138 H 0 0 N N N N N N 195.791 162.415 152.514 -21.190 5.453   7.578  H138 CTQ 276 
CTQ H139 H139 H 0 0 N N N N N N 198.272 159.863 162.365 -7.804  0.542   3.336  H139 CTQ 277 
CTQ H140 H140 H 0 0 N N N N N N 199.344 162.746 167.917 -2.825  -2.085  1.176  H140 CTQ 278 
CTQ H141 H141 H 0 0 N N N N N N 199.784 164.778 167.443 1.975   1.135   -1.869 H141 CTQ 279 
CTQ H142 H142 H 0 0 N N N N N N 196.230 165.607 165.794 1.941   2.770   -4.098 H142 CTQ 280 
CTQ H143 H143 H 0 0 N N N N N N 197.104 164.046 165.955 0.463   1.797   -3.913 H143 CTQ 281 
CTQ H144 H144 H 0 0 N N N N N N 198.109 164.454 164.039 0.084   3.818   -5.329 H144 CTQ 282 
CTQ H145 H145 H 0 0 N N N N N N 197.730 166.636 162.738 -1.735  2.840   -3.901 H145 CTQ 283 
CTQ H146 H146 H 0 0 N N N N N N 196.826 167.260 164.160 -1.295  3.987   -2.613 H146 CTQ 284 
CTQ H147 H147 H 0 0 N N N N N N 194.996 166.430 163.128 -1.753  5.883   -4.144 H147 CTQ 285 
CTQ H148 H148 H 0 0 N N N N N N 195.577 164.831 163.704 -2.194  4.736   -5.432 H148 CTQ 286 
CTQ H149 H149 H 0 0 N N N N N N 195.528 164.183 161.549 -4.021  3.843   -4.013 H149 CTQ 287 
CTQ H150 H150 H 0 0 N N N N N N 196.987 165.205 161.319 -3.580  4.990   -2.724 H150 CTQ 288 
CTQ H151 H151 H 0 0 N N N N N N 195.469 167.119 160.704 -4.039  6.886   -4.256 H151 CTQ 289 
CTQ H152 H152 H 0 0 N N N N N N 194.082 165.980 160.780 -4.479  5.739   -5.544 H152 CTQ 290 
CTQ H153 H153 H 0 0 N N N N N N 194.490 165.335 158.681 -6.306  4.847   -4.124 H153 CTQ 291 
CTQ H154 H154 H 0 0 N N N N N N 196.125 164.775 159.168 -5.866  5.994   -2.836 H154 CTQ 292 
CTQ H155 H155 H 0 0 N N N N N N 197.140 166.503 158.171 -6.324  7.890   -4.367 H155 CTQ 293 
CTQ H156 H156 H 0 0 N N N N N N 195.973 167.690 158.847 -6.764  6.743   -5.656 H156 CTQ 294 
CTQ H157 H157 H 0 0 N N N N N N 194.474 166.510 156.866 -8.592  5.851   -4.236 H157 CTQ 295 
CTQ H158 H158 H 0 0 N N N N N N 196.123 166.473 156.155 -8.151  6.997   -2.948 H158 CTQ 296 
CTQ H159 H159 H 0 0 N N N N N N 196.217 168.929 157.195 -8.609  8.893   -4.479 H159 CTQ 297 
CTQ H160 H160 H 0 0 N N N N N N 194.433 168.801 157.025 -9.050  7.746   -5.767 H160 CTQ 298 
CTQ H161 H161 H 0 0 N N N N N N 195.113 168.044 154.545 -10.877 6.854   -4.348 H161 CTQ 299 
CTQ H162 H162 H 0 0 N N N N N N 196.571 169.021 154.930 -10.436 8.001   -3.060 H162 CTQ 300 
CTQ H163 H163 H 0 0 N N N N N N 194.002 170.290 155.690 -10.895 9.897   -4.591 H163 CTQ 301 
CTQ H164 H164 H 0 0 N N N N N N 194.193 170.001 153.927 -11.335 8.750   -5.879 H164 CTQ 302 
CTQ H165 H165 H 0 0 N N N N N N 194.939 172.270 154.551 -12.722 9.004   -3.172 H165 CTQ 303 
CTQ H166 H166 H 0 0 N N N N N N 196.123 171.573 155.709 -13.354 9.608   -4.723 H166 CTQ 304 
CTQ H167 H167 H 0 0 N N N N N N 196.314 171.284 153.946 -13.162 7.858   -4.460 H167 CTQ 305 
CTQ H168 H168 H 0 0 N N N N N N 199.554 166.200 161.967 1.750   7.710   -4.184 H168 CTQ 306 
CTQ H169 H169 H 0 0 N N N N N N 199.332 164.472 162.407 2.930   6.720   -3.291 H169 CTQ 307 
CTQ H170 H170 H 0 0 N N N N N N 201.219 163.917 161.274 4.205   6.351   -5.385 H170 CTQ 308 
CTQ H171 H171 H 0 0 N N N N N N 202.187 165.060 162.266 3.025   7.340   -6.278 H171 CTQ 309 
CTQ H172 H172 H 0 0 N N N N N N 201.491 166.927 160.808 3.573   9.287   -4.843 H172 CTQ 310 
CTQ H173 H173 H 0 0 N N N N N N 200.502 165.796 159.823 4.752   8.297   -3.950 H173 CTQ 311 
CTQ H174 H174 H 0 0 N N N N N N 202.364 164.856 158.781 6.027   7.927   -6.045 H174 CTQ 312 
CTQ H175 H175 H 0 0 N N N N N N 203.458 165.222 160.158 4.848   8.917   -6.938 H175 CTQ 313 
CTQ H176 H176 H 0 0 N N N N N N 203.813 167.409 159.483 5.395   10.864  -5.503 H176 CTQ 314 
CTQ H177 H177 H 0 0 N N N N N N 202.206 167.540 158.691 6.575   9.874   -4.610 H177 CTQ 315 
CTQ H178 H178 H 0 0 N N N N N N 204.457 165.817 157.571 7.850   9.504   -6.704 H178 CTQ 316 
CTQ H179 H179 H 0 0 N N N N N N 204.256 167.552 157.150 6.670   10.494  -7.597 H179 CTQ 317 
CTQ H180 H180 H 0 0 N N N N N N 201.793 166.889 156.651 7.218   12.441  -6.162 H180 CTQ 318 
CTQ H181 H181 H 0 0 N N N N N N 202.432 165.211 156.600 8.397   11.451  -5.269 H181 CTQ 319 
CTQ H182 H182 H 0 0 N N N N N N 202.593 165.748 154.380 9.672   11.081  -7.363 H182 CTQ 320 
CTQ H183 H183 H 0 0 N N N N N N 204.200 166.328 154.938 8.493   12.071  -8.256 H183 CTQ 321 
CTQ H184 H184 H 0 0 N N N N N N 202.043 168.334 155.224 9.040   14.017  -6.821 H184 CTQ 322 
CTQ H185 H185 H 0 0 N N N N N N 202.338 167.825 153.527 10.219  13.028  -5.928 H185 CTQ 323 
CTQ H186 H186 H 0 0 N N N N N N 204.888 168.145 154.185 11.495  12.658  -8.022 H186 CTQ 324 
CTQ H187 H187 H 0 0 N N N N N N 204.216 169.174 155.495 10.315  13.648  -8.915 H187 CTQ 325 
CTQ H188 H188 H 0 0 N N N N N N 204.783 170.511 153.505 12.315  14.980  -8.306 H188 CTQ 326 
CTQ H189 H189 H 0 0 N N N N N N 203.687 169.497 152.507 10.863  15.594  -7.480 H189 CTQ 327 
CTQ H190 H190 H 0 0 N N N N N N 203.015 170.525 153.817 12.042  14.604  -6.587 H190 CTQ 328 
# 
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 
CTQ CFM CFL  SING N N 1   
CTQ CFL CFK  SING N N 2   
CTQ CG1 CG0  SING N N 3   
CTQ CG1 CG2  SING N N 4   
CTQ CG3 CG2  SING N N 5   
CTQ CGZ CGY  SING N N 6   
CTQ CG0 CFZ  SING N N 7   
CTQ CFK CFJ  SING N N 8   
CTQ CFJ CFI  SING N N 9   
CTQ CGY CGX  SING N N 10  
CTQ CGX CGW  SING N N 11  
CTQ CFZ CFY  SING N N 12  
CTQ CGL CGK  SING N N 13  
CTQ CGK CGJ  SING N N 14  
CTQ C01 C02  SING N N 15  
CTQ CGW CGV  SING N N 16  
CTQ C28 C27  SING N N 17  
CTQ CGJ CGI  SING N N 18  
CTQ C27 C26  SING N N 19  
CTQ CFI CFH  SING N N 20  
CTQ CFY CFX  SING N N 21  
CTQ C02 C03  SING N N 22  
CTQ C03 C04  SING N N 23  
CTQ CFH CFG  SING N N 24  
CTQ C04 C05  SING N N 25  
CTQ CGV CGU  SING N N 26  
CTQ CGI CGH  SING N N 27  
CTQ C26 C25  SING N N 28  
CTQ CGH CGG  SING N N 29  
CTQ CFG CFF  SING N N 30  
CTQ CFX CFW  SING N N 31  
CTQ C25 C24  SING N N 32  
CTQ CGU CGT  SING N N 33  
CTQ C05 C06  SING N N 34  
CTQ CFW CFV  SING N N 35  
CTQ CGG CGF  SING N N 36  
CTQ CFF CFE  SING N N 37  
CTQ C24 C23  SING N N 38  
CTQ CFV CFU  SING N N 39  
CTQ CGT CGS  SING N N 40  
CTQ C06 C07  SING N N 41  
CTQ CGF CGE  SING N N 42  
CTQ C23 C22  SING N N 43  
CTQ CGS CGR  SING N N 44  
CTQ CFE CFD  SING N N 45  
CTQ CFT CFU  SING N N 46  
CTQ CFT CFS  SING N N 47  
CTQ C07 C08  SING N N 48  
CTQ CGR CGQ  SING N N 49  
CTQ CFD CFC  SING N N 50  
CTQ C22 C21  SING N N 51  
CTQ CGE CGD  SING N N 52  
CTQ C08 C09  SING N N 53  
CTQ CFS OG4  SING N N 54  
CTQ CFS CFR  SING N N 55  
CTQ C21 C20  SING N N 56  
CTQ CGD CGC  SING N N 57  
CTQ CGQ CGP  SING N N 58  
CTQ C09 C10  SING N N 59  
CTQ CFC CFB  SING N N 60  
CTQ C20 C19  SING N N 61  
CTQ CGP CGN  SING N N 62  
CTQ C10 C11  SING N N 63  
CTQ CFR CFP  SING N N 64  
CTQ CFB OFN  SING N N 65  
CTQ CFB CFA  SING N N 66  
CTQ CGC CGB  SING N N 67  
CTQ C19 C18  SING N N 68  
CTQ CGB CGA  SING N N 69  
CTQ C11 C12  SING N N 70  
CTQ OFQ CFP  DOUB N N 71  
CTQ CGN OGO  DOUB N N 72  
CTQ CGN OGM  SING N N 73  
CTQ CFP OFO  SING N N 74  
CTQ CFA CF8  SING N N 75  
CTQ C18 C17  SING N N 76  
CTQ CGA OGM  SING N N 77  
CTQ CGA CG9  SING N N 78  
CTQ OF9 CF8  DOUB N N 79  
CTQ CF8 NF7  SING N N 80  
CTQ C12 C13  SING N N 81  
CTQ C13 C14  SING N N 82  
CTQ OFO CEY  SING N N 83  
CTQ C17 O16  SING N N 84  
CTQ C17 C29  SING N N 85  
CTQ NF7 CEZ  SING N N 86  
CTQ CG9 CG7  SING N N 87  
CTQ C14 O16  SING N N 88  
CTQ C14 O15  DOUB N N 89  
CTQ CEY CEZ  SING N N 90  
CTQ CEY CEX  SING N N 91  
CTQ CEZ CF0  SING N N 92  
CTQ C29 C30  SING N N 93  
CTQ OG5 CEX  SING N N 94  
CTQ CG7 OG8  DOUB N N 95  
CTQ CG7 NG6  SING N N 96  
CTQ CEX CEW  SING N N 97  
CTQ NG6 C34  SING N N 98  
CTQ CF0 OF2  SING N N 99  
CTQ CF0 OF1  SING N N 100 
CTQ C30 O31  DOUB N N 101 
CTQ C30 O32  SING N N 102 
CTQ OF2 PF3  SING N N 103 
CTQ O32 C33  SING N N 104 
CTQ OF6 PF3  DOUB N N 105 
CTQ CEW OF1  SING N N 106 
CTQ CEW CEV  SING N N 107 
CTQ C34 C33  SING N N 108 
CTQ C34 C35  SING N N 109 
CTQ PF3 OF4  SING N N 110 
CTQ PF3 OF5  SING N N 111 
CTQ CEV OEU  SING N N 112 
CTQ OEU C35  SING N N 113 
CTQ C33 C38  SING N N 114 
CTQ C35 O36  SING N N 115 
CTQ C38 O39  SING N N 116 
CTQ C38 C37  SING N N 117 
CTQ O39 P40  SING N N 118 
CTQ O42 P40  DOUB N N 119 
CTQ O36 C37  SING N N 120 
CTQ C37 C44  SING N N 121 
CTQ P40 O43  SING N N 122 
CTQ P40 O41  SING N N 123 
CTQ C44 O45  SING N N 124 
CTQ O55 C52  SING N N 125 
CTQ O45 C46  SING N N 126 
CTQ O54 C53  SING N N 127 
CTQ O56 C49  SING N N 128 
CTQ ODP C48  SING N N 129 
CTQ C48 C49  SING N N 130 
CTQ C48 C47  SING N N 131 
CTQ C52 C53  SING N N 132 
CTQ C52 C50  SING N N 133 
CTQ O51 C46  SING N N 134 
CTQ O51 C50  SING N N 135 
CTQ C49 C50  SING N N 136 
CTQ C46 C47  SING N N 137 
CTQ C46 CER  SING N N 138 
CTQ OET CER  DOUB N N 139 
CTQ CER OES  SING N N 140 
CTQ C10 H1   SING N N 141 
CTQ C10 H2   SING N N 142 
CTQ C13 H3   SING N N 143 
CTQ C13 H4   SING N N 144 
CTQ C17 H5   SING N N 145 
CTQ C20 H6   SING N N 146 
CTQ C20 H7   SING N N 147 
CTQ C21 H8   SING N N 148 
CTQ C21 H9   SING N N 149 
CTQ C22 H10  SING N N 150 
CTQ C22 H11  SING N N 151 
CTQ C24 H12  SING N N 152 
CTQ C24 H13  SING N N 153 
CTQ C26 H14  SING N N 154 
CTQ C26 H15  SING N N 155 
CTQ C28 H16  SING N N 156 
CTQ C28 H17  SING N N 157 
CTQ C28 H18  SING N N 158 
CTQ C01 H19  SING N N 159 
CTQ C01 H20  SING N N 160 
CTQ C01 H21  SING N N 161 
CTQ C02 H22  SING N N 162 
CTQ C02 H23  SING N N 163 
CTQ C03 H24  SING N N 164 
CTQ C03 H25  SING N N 165 
CTQ C04 H26  SING N N 166 
CTQ C04 H27  SING N N 167 
CTQ C05 H28  SING N N 168 
CTQ C05 H29  SING N N 169 
CTQ C06 H30  SING N N 170 
CTQ C06 H31  SING N N 171 
CTQ C07 H32  SING N N 172 
CTQ C07 H33  SING N N 173 
CTQ C08 H34  SING N N 174 
CTQ C08 H35  SING N N 175 
CTQ C09 H36  SING N N 176 
CTQ C09 H37  SING N N 177 
CTQ C11 H38  SING N N 178 
CTQ C11 H39  SING N N 179 
CTQ C12 H40  SING N N 180 
CTQ C12 H41  SING N N 181 
CTQ C18 H42  SING N N 182 
CTQ C18 H43  SING N N 183 
CTQ C19 H44  SING N N 184 
CTQ C19 H45  SING N N 185 
CTQ C23 H46  SING N N 186 
CTQ C23 H47  SING N N 187 
CTQ C25 H48  SING N N 188 
CTQ C25 H49  SING N N 189 
CTQ C27 H50  SING N N 190 
CTQ C27 H51  SING N N 191 
CTQ C29 H52  SING N N 192 
CTQ C29 H53  SING N N 193 
CTQ C33 H54  SING N N 194 
CTQ C34 H55  SING N N 195 
CTQ C35 H56  SING N N 196 
CTQ C37 H57  SING N N 197 
CTQ C38 H58  SING N N 198 
CTQ O41 H59  SING N N 199 
CTQ O43 H60  SING N N 200 
CTQ C44 H61  SING N N 201 
CTQ C44 H62  SING N N 202 
CTQ C47 H63  SING N N 203 
CTQ C47 H64  SING N N 204 
CTQ C48 H65  SING N N 205 
CTQ C49 H66  SING N N 206 
CTQ C50 H67  SING N N 207 
CTQ C52 H68  SING N N 208 
CTQ C53 H69  SING N N 209 
CTQ C53 H70  SING N N 210 
CTQ O54 H71  SING N N 211 
CTQ O55 H72  SING N N 212 
CTQ O56 H73  SING N N 213 
CTQ ODP H74  SING N N 214 
CTQ OES H75  SING N N 215 
CTQ CEV H76  SING N N 216 
CTQ CEV H77  SING N N 217 
CTQ CEW H78  SING N N 218 
CTQ CEX H79  SING N N 219 
CTQ CEY H80  SING N N 220 
CTQ CEZ H81  SING N N 221 
CTQ CF0 H82  SING N N 222 
CTQ OF4 H83  SING N N 223 
CTQ OF5 H84  SING N N 224 
CTQ NF7 H85  SING N N 225 
CTQ CFA H86  SING N N 226 
CTQ CFA H87  SING N N 227 
CTQ CFB H88  SING N N 228 
CTQ CFC H89  SING N N 229 
CTQ CFC H90  SING N N 230 
CTQ CFD H91  SING N N 231 
CTQ CFD H92  SING N N 232 
CTQ CFE H93  SING N N 233 
CTQ CFE H94  SING N N 234 
CTQ CFF H95  SING N N 235 
CTQ CFF H96  SING N N 236 
CTQ CFG H97  SING N N 237 
CTQ CFG H98  SING N N 238 
CTQ CFH H99  SING N N 239 
CTQ CFH H100 SING N N 240 
CTQ CFI H101 SING N N 241 
CTQ CFI H102 SING N N 242 
CTQ CFJ H103 SING N N 243 
CTQ CFJ H104 SING N N 244 
CTQ CFK H105 SING N N 245 
CTQ CFK H106 SING N N 246 
CTQ CFL H107 SING N N 247 
CTQ CFL H108 SING N N 248 
CTQ CFM H109 SING N N 249 
CTQ CFM H110 SING N N 250 
CTQ CFM H111 SING N N 251 
CTQ OFN H112 SING N N 252 
CTQ CFR H113 SING N N 253 
CTQ CFR H114 SING N N 254 
CTQ CFS H115 SING N N 255 
CTQ CFT H116 SING N N 256 
CTQ CFT H117 SING N N 257 
CTQ CFU H118 SING N N 258 
CTQ CFU H119 SING N N 259 
CTQ CFV H120 SING N N 260 
CTQ CFV H121 SING N N 261 
CTQ CFW H122 SING N N 262 
CTQ CFW H123 SING N N 263 
CTQ CFX H124 SING N N 264 
CTQ CFX H125 SING N N 265 
CTQ CFY H126 SING N N 266 
CTQ CFY H127 SING N N 267 
CTQ CFZ H128 SING N N 268 
CTQ CFZ H129 SING N N 269 
CTQ CG0 H130 SING N N 270 
CTQ CG0 H131 SING N N 271 
CTQ CG1 H132 SING N N 272 
CTQ CG1 H133 SING N N 273 
CTQ CG2 H134 SING N N 274 
CTQ CG2 H135 SING N N 275 
CTQ CG3 H136 SING N N 276 
CTQ CG3 H137 SING N N 277 
CTQ CG3 H138 SING N N 278 
CTQ OG4 H139 SING N N 279 
CTQ OG5 H140 SING N N 280 
CTQ NG6 H141 SING N N 281 
CTQ CG9 H142 SING N N 282 
CTQ CG9 H143 SING N N 283 
CTQ CGA H144 SING N N 284 
CTQ CGB H145 SING N N 285 
CTQ CGB H146 SING N N 286 
CTQ CGC H147 SING N N 287 
CTQ CGC H148 SING N N 288 
CTQ CGD H149 SING N N 289 
CTQ CGD H150 SING N N 290 
CTQ CGE H151 SING N N 291 
CTQ CGE H152 SING N N 292 
CTQ CGF H153 SING N N 293 
CTQ CGF H154 SING N N 294 
CTQ CGG H155 SING N N 295 
CTQ CGG H156 SING N N 296 
CTQ CGH H157 SING N N 297 
CTQ CGH H158 SING N N 298 
CTQ CGI H159 SING N N 299 
CTQ CGI H160 SING N N 300 
CTQ CGJ H161 SING N N 301 
CTQ CGJ H162 SING N N 302 
CTQ CGK H163 SING N N 303 
CTQ CGK H164 SING N N 304 
CTQ CGL H165 SING N N 305 
CTQ CGL H166 SING N N 306 
CTQ CGL H167 SING N N 307 
CTQ CGP H168 SING N N 308 
CTQ CGP H169 SING N N 309 
CTQ CGQ H170 SING N N 310 
CTQ CGQ H171 SING N N 311 
CTQ CGR H172 SING N N 312 
CTQ CGR H173 SING N N 313 
CTQ CGS H174 SING N N 314 
CTQ CGS H175 SING N N 315 
CTQ CGT H176 SING N N 316 
CTQ CGT H177 SING N N 317 
CTQ CGU H178 SING N N 318 
CTQ CGU H179 SING N N 319 
CTQ CGV H180 SING N N 320 
CTQ CGV H181 SING N N 321 
CTQ CGW H182 SING N N 322 
CTQ CGW H183 SING N N 323 
CTQ CGX H184 SING N N 324 
CTQ CGX H185 SING N N 325 
CTQ CGY H186 SING N N 326 
CTQ CGY H187 SING N N 327 
CTQ CGZ H188 SING N N 328 
CTQ CGZ H189 SING N N 329 
CTQ CGZ H190 SING N N 330 
# 
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 
CTQ InChI            InChI                1.06  "InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t77-,78-,79-,80+,81-,82-,83-,84-,91+,92-,93+,94+,95+,96-,97-,98+,99+,100+,102-/m1/s1" 
CTQ InChIKey         InChI                1.06  AZXYYZACAOTCLK-SRFXZGGDSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
CTQ SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](CO[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O"                                                                                                                                                                                                                                                                                                                                                                                             
CTQ SMILES           CACTVS               3.385 "CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                          
CTQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@@H](O2)[C@@H](CO)O)O)O)C(=O)O)OC[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                                           
CTQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)OCC3C(C(C(C(O3)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           CTQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CTQ "Create component" 2023-07-17 RCSB 
CTQ "Initial release"  2024-01-31 RCSB 
# 
