data_PQ9
# 
_chem_comp.id                                    PQ9 
_chem_comp.name                                  5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H64 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-05 
_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                        612.967 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PQ9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PQ9 C1   C1   C 0 1 N N N 13.597 12.958 -8.339  6.839   1.709  0.687  C1   PQ9 1   
PQ9 O1   O1   O 0 1 N N N 13.398 14.059 -7.766  6.906   0.857  1.550  O1   PQ9 2   
PQ9 C2   C2   C 0 1 N N N 13.267 11.696 -7.633  6.548   1.323  -0.709 C2   PQ9 3   
PQ9 C3   C3   C 0 1 N N N 13.495 10.465 -8.279  6.473   2.263  -1.662 C3   PQ9 4   
PQ9 C4   C4   C 0 1 N N N 14.050 10.409 -9.649  6.688   3.683  -1.317 C4   PQ9 5   
PQ9 O4   O4   O 0 1 N N N 14.236 9.341  -10.206 6.621   4.535  -2.180 O4   PQ9 6   
PQ9 C5   C5   C 0 1 N N N 14.369 11.659 -10.348 6.985   4.068  0.078  C5   PQ9 7   
PQ9 C6   C6   C 0 1 N N N 14.883 11.560 -11.640 7.204   5.517  0.430  C6   PQ9 8   
PQ9 C9   C9   C 0 1 N N N 14.453 14.088 -10.385 7.362   3.520  2.454  C9   PQ9 9   
PQ9 C10  C10  C 0 1 N N N 14.152 12.899 -9.717  7.059   3.128  1.031  C10  PQ9 10  
PQ9 C11  C11  C 0 1 N N N 12.651 11.770 -6.203  6.328   -0.125 -1.061 C11  PQ9 11  
PQ9 C12  C12  C 0 1 N N N 13.118 10.845 -5.161  7.658   -0.788 -1.314 C12  PQ9 12  
PQ9 C13  C13  C 0 1 N N N 12.660 10.628 -3.868  8.032   -1.806 -0.580 C13  PQ9 13  
PQ9 C14  C14  C 0 1 N N N 11.520 11.381 -3.306  9.311   -2.536 -0.900 C14  PQ9 14  
PQ9 C15  C15  C 0 1 N N N 13.343 9.611  -2.951  7.184   -2.249 0.584  C15  PQ9 15  
PQ9 C16  C16  C 0 1 N N N 12.400 8.667  -2.163  6.220   -3.345 0.126  C16  PQ9 16  
PQ9 C17  C17  C 0 1 N N N 12.186 9.079  -0.794  5.372   -3.787 1.290  C17  PQ9 17  
PQ9 C18  C18  C 0 1 N N N 12.840 8.695  0.382   4.066   -3.778 1.190  C18  PQ9 18  
PQ9 C19  C19  C 0 1 N N N 13.997 7.694  0.497   3.215   -4.078 2.397  C19  PQ9 19  
PQ9 C20  C20  C 0 1 N N N 12.451 9.262  1.727   3.414   -3.465 -0.132 C20  PQ9 20  
PQ9 C21  C21  C 0 1 N N N 13.078 10.665 1.977   3.083   -1.973 -0.198 C21  PQ9 21  
PQ9 C22  C22  C 0 1 N N N 12.129 11.746 2.260   2.431   -1.661 -1.520 C22  PQ9 22  
PQ9 C23  C23  C 0 1 N N N 11.245 11.928 3.358   1.285   -1.027 -1.552 C23  PQ9 23  
PQ9 C24  C24  C 0 1 N N N 11.096 10.968 4.530   0.557   -0.852 -2.860 C24  PQ9 24  
PQ9 C25  C25  C 0 1 N N N 10.318 13.117 3.507   0.694   -0.473 -0.281 C25  PQ9 25  
PQ9 C26  C26  C 0 1 N N N 9.172  12.807 2.578   -0.264  -1.500 0.326  C26  PQ9 26  
PQ9 C27  C27  C 0 1 N N N 8.121  13.790 2.581   -0.854  -0.946 1.597  C27  PQ9 27  
PQ9 C28  C28  C 0 1 N N N 6.745  13.544 2.313   -2.154  -0.914 1.756  C28  PQ9 28  
PQ9 C29  C29  C 0 1 N N N 6.130  12.165 1.968   -2.749  -0.247 2.970  C29  PQ9 29  
PQ9 C30  C30  C 0 1 N N N 5.673  14.655 2.351   -3.055  -1.543 0.724  C30  PQ9 30  
PQ9 C31  C31  C 0 1 N N N 4.315  14.253 1.789   -3.503  -0.478 -0.279 C31  PQ9 31  
PQ9 C32  C32  C 0 1 N N N 3.446  15.416 1.936   -4.404  -1.107 -1.310 C32  PQ9 32  
PQ9 C33  C33  C 0 1 N N N 2.177  15.704 1.426   -5.595  -0.608 -1.531 C33  PQ9 33  
PQ9 C34  C34  C 0 1 N N N 1.387  14.710 0.499   -6.550  -1.319 -2.455 C34  PQ9 34  
PQ9 C35  C35  C 0 1 N N N 1.571  17.136 1.844   -6.010  0.676  -0.861 C35  PQ9 35  
PQ9 C36  C36  C 0 1 N N N 0.703  17.366 3.062   -6.770  0.357  0.428  C36  PQ9 36  
PQ9 C37  C37  C 0 1 N N N 1.270  18.239 4.041   -7.185  1.641  1.098  C37  PQ9 37  
PQ9 C38  C38  C 0 1 N N N 0.550  19.249 4.701   -8.445  1.849  1.392  C38  PQ9 38  
PQ9 C39  C39  C 0 1 N N N -0.965 19.540 4.420   -8.882  3.189  1.927  C39  PQ9 39  
PQ9 C40  C40  C 0 1 N N N 0.988  20.144 5.775   -9.456  0.749  1.197  C40  PQ9 40  
PQ9 C41  C41  C 0 1 N N N 0.296  21.205 6.605   -10.106 0.893  -0.181 C41  PQ9 41  
PQ9 C42  C42  C 0 1 N N N 1.045  21.676 7.731   -11.117 -0.207 -0.376 C42  PQ9 42  
PQ9 C43  C43  C 0 1 N N N 0.522  21.823 9.019   -12.364 0.090  -0.645 C43  PQ9 43  
PQ9 C44  C44  C 0 1 N N N -0.940 21.475 9.353   -12.762 1.523  -0.888 C44  PQ9 44  
PQ9 C45  C45  C 0 1 N N N 1.297  22.331 10.255  -13.401 -1.002 -0.711 C45  PQ9 45  
PQ9 H3   H3   H 0 1 N N N 13.241 9.551  -7.716  6.257   1.982  -2.682 H3   PQ9 46  
PQ9 H61  1H6  H 0 1 N N N 14.189 10.953 -12.267 7.105   6.127  -0.467 H61  PQ9 47  
PQ9 H62  2H6  H 0 1 N N N 15.125 12.510 -12.171 6.462   5.828  1.165  H62  PQ9 48  
PQ9 H63  3H6  H 0 1 N N N 15.784 10.903 -11.629 8.203   5.642  0.847  H63  PQ9 49  
PQ9 H91  1H9  H 0 1 N N N 15.142 14.690 -9.748  6.430   3.722  2.982  H91  PQ9 50  
PQ9 H92  2H9  H 0 1 N N N 14.869 14.044 -11.418 7.891   2.707  2.950  H92  PQ9 51  
PQ9 H93  3H9  H 0 1 N N N 13.543 14.732 -10.394 7.984   4.415  2.460  H93  PQ9 52  
PQ9 H111 1H11 H 0 0 N N N 11.543 11.678 -6.289  5.712   -0.192 -1.958 H111 PQ9 53  
PQ9 H112 2H11 H 0 0 N N N 12.757 12.813 -5.825  5.823   -0.627 -0.235 H112 PQ9 54  
PQ9 H12  H12  H 0 1 N N N 13.974 10.190 -5.393  8.302   -0.423 -2.101 H12  PQ9 55  
PQ9 H141 1H14 H 0 0 N N N 10.655 11.256 -3.999  9.784   -2.076 -1.768 H141 PQ9 56  
PQ9 H142 2H14 H 0 0 N N N 11.152 11.207 -2.268  9.986   -2.478 -0.046 H142 PQ9 57  
PQ9 H143 3H14 H 0 0 N N N 11.746 12.468 -3.409  9.089   -3.580 -1.118 H143 PQ9 58  
PQ9 H151 1H15 H 0 0 N N N 14.028 10.137 -2.246  6.614   -1.399 0.962  H151 PQ9 59  
PQ9 H152 2H15 H 0 0 N N N 14.079 9.010  -3.534  7.826   -2.636 1.375  H152 PQ9 60  
PQ9 H161 1H16 H 0 0 N N N 12.768 7.615  -2.206  6.790   -4.194 -0.252 H161 PQ9 61  
PQ9 H162 2H16 H 0 0 N N N 11.428 8.545  -2.695  5.578   -2.958 -0.665 H162 PQ9 62  
PQ9 H17  H17  H 0 1 N N N 11.384 9.815  -0.616  5.841   -4.112 2.207  H17  PQ9 63  
PQ9 H191 1H19 H 0 0 N N N 14.791 8.054  -0.198  3.859   -4.278 3.254  H191 PQ9 64  
PQ9 H192 2H19 H 0 0 N N N 14.518 7.388  1.434   2.577   -3.222 2.614  H192 PQ9 65  
PQ9 H193 3H19 H 0 0 N N N 13.644 6.753  0.015   2.596   -4.952 2.196  H193 PQ9 66  
PQ9 H201 1H20 H 0 0 N N N 12.703 8.555  2.551   2.497   -4.046 -0.231 H201 PQ9 67  
PQ9 H202 2H20 H 0 0 N N N 11.343 9.288  1.849   4.096   -3.722 -0.943 H202 PQ9 68  
PQ9 H211 1H21 H 0 0 N N N 13.731 10.948 1.119   4.000   -1.393 -0.099 H211 PQ9 69  
PQ9 H212 2H21 H 0 0 N N N 13.837 10.602 2.792   2.401   -1.716 0.613  H212 PQ9 70  
PQ9 H22  H22  H 0 1 N N N 12.070 12.562 1.520   2.908   -1.960 -2.442 H22  PQ9 71  
PQ9 H241 1H24 H 0 0 N N N 12.115 10.826 4.959   1.133   -1.315 -3.661 H241 PQ9 72  
PQ9 H242 2H24 H 0 0 N N N 10.403 11.111 5.391   -0.423  -1.325 -2.796 H242 PQ9 73  
PQ9 H243 3H24 H 0 0 N N N 10.867 9.967  4.097   0.434   0.211  -3.068 H243 PQ9 74  
PQ9 H251 1H25 H 0 0 N N N 10.804 14.103 3.321   0.150   0.445  -0.503 H251 PQ9 75  
PQ9 H252 2H25 H 0 0 N N N 10.011 13.330 4.558   1.494   -0.260 0.428  H252 PQ9 76  
PQ9 H261 1H26 H 0 0 N N N 8.758  11.795 2.796   0.280   -2.418 0.548  H261 PQ9 77  
PQ9 H262 2H26 H 0 0 N N N 9.546  12.641 1.541   -1.064  -1.714 -0.383 H262 PQ9 78  
PQ9 H27  H27  H 0 1 N N N 8.397  14.833 2.811   -0.206  -0.576 2.377  H27  PQ9 79  
PQ9 H291 1H29 H 0 0 N N N 6.423  11.471 2.790   -1.949  0.146  3.597  H291 PQ9 80  
PQ9 H292 2H29 H 0 0 N N N 5.052  11.972 1.758   -3.398  0.569  2.654  H292 PQ9 81  
PQ9 H293 3H29 H 0 0 N N N 6.700  11.772 1.094   -3.330  -0.976 3.536  H293 PQ9 82  
PQ9 H301 1H30 H 0 0 N N N 6.048  15.571 1.837   -3.930  -1.968 1.217  H301 PQ9 83  
PQ9 H302 2H30 H 0 0 N N N 5.561  15.048 3.389   -2.514  -2.331 0.201  H302 PQ9 84  
PQ9 H311 1H31 H 0 0 N N N 3.900  13.330 2.256   -2.629  -0.052 -0.771 H311 PQ9 85  
PQ9 H312 2H31 H 0 0 N N N 4.366  13.869 0.744   -4.045  0.310  0.245  H312 PQ9 86  
PQ9 H32  H32  H 0 1 N N N 3.825  16.244 2.558   -4.068  -1.969 -1.868 H32  PQ9 87  
PQ9 H341 1H34 H 0 0 N N N 1.319  13.734 1.035   -6.078  -2.222 -2.841 H341 PQ9 88  
PQ9 H342 2H34 H 0 0 N N N 0.375  14.940 0.092   -7.453  -1.588 -1.907 H342 PQ9 89  
PQ9 H343 3H34 H 0 0 N N N 2.047  14.461 -0.365  -6.811  -0.662 -3.284 H343 PQ9 90  
PQ9 H351 1H35 H 0 0 N N N 1.007  17.522 0.963   -6.655  1.244  -1.532 H351 PQ9 91  
PQ9 H352 2H35 H 0 0 N N N 2.428  17.846 1.915   -5.124  1.265  -0.624 H352 PQ9 92  
PQ9 H361 1H36 H 0 0 N N N 0.423  16.392 3.527   -6.126  -0.211 1.099  H361 PQ9 93  
PQ9 H362 2H36 H 0 0 N N N -0.305 17.730 2.756   -7.656  -0.232 0.191  H362 PQ9 94  
PQ9 H37  H37  H 0 1 N N N 2.335  18.126 4.305   -6.444  2.391  1.335  H37  PQ9 95  
PQ9 H391 1H39 H 0 0 N N N -1.521 18.585 4.566   -8.019  3.850  1.999  H391 PQ9 96  
PQ9 H392 2H39 H 0 0 N N N -1.536 20.342 4.944   -9.620  3.625  1.253  H392 PQ9 97  
PQ9 H393 3H39 H 0 0 N N N -1.074 19.715 3.324   -9.325  3.059  2.914  H393 PQ9 98  
PQ9 H401 1H40 H 0 0 N N N 1.863  20.678 5.336   -10.222 0.818  1.969  H401 PQ9 99  
PQ9 H402 2H40 H 0 0 N N N 1.424  19.454 6.535   -8.958  -0.218 1.264  H402 PQ9 100 
PQ9 H411 1H41 H 0 0 N N N -0.706 20.844 6.933   -9.340  0.824  -0.953 H411 PQ9 101 
PQ9 H412 2H41 H 0 0 N N N -0.008 22.062 5.959   -10.604 1.860  -0.248 H412 PQ9 102 
PQ9 H42  H42  H 0 1 N N N 2.106  21.946 7.596   -10.813 -1.241 -0.295 H42  PQ9 103 
PQ9 H441 1H44 H 0 0 N N N -1.120 20.423 9.032   -13.811 1.564  -1.183 H441 PQ9 104 
PQ9 H442 2H44 H 0 0 N N N -1.357 21.592 10.380  -12.619 2.100  0.026  H442 PQ9 105 
PQ9 H443 3H44 H 0 0 N N N -1.593 22.048 8.654   -12.145 1.941  -1.683 H443 PQ9 106 
PQ9 H451 1H45 H 0 0 N N N 1.728  23.320 9.974   -13.464 -1.383 -1.730 H451 PQ9 107 
PQ9 H452 2H45 H 0 0 N N N 0.880  22.448 11.282  -13.120 -1.811 -0.037 H452 PQ9 108 
PQ9 H453 3H45 H 0 0 N N N 2.199  21.682 10.352  -14.370 -0.601 -0.413 H453 PQ9 109 
# 
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 
PQ9 C1  O1   DOUB N N 1   
PQ9 C1  C2   SING N N 2   
PQ9 C1  C10  SING N N 3   
PQ9 C2  C3   DOUB N N 4   
PQ9 C2  C11  SING N N 5   
PQ9 C3  C4   SING N N 6   
PQ9 C3  H3   SING N N 7   
PQ9 C4  O4   DOUB N N 8   
PQ9 C4  C5   SING N N 9   
PQ9 C5  C6   SING N N 10  
PQ9 C5  C10  DOUB N N 11  
PQ9 C6  H61  SING N N 12  
PQ9 C6  H62  SING N N 13  
PQ9 C6  H63  SING N N 14  
PQ9 C9  C10  SING N N 15  
PQ9 C9  H91  SING N N 16  
PQ9 C9  H92  SING N N 17  
PQ9 C9  H93  SING N N 18  
PQ9 C11 C12  SING N N 19  
PQ9 C11 H111 SING N N 20  
PQ9 C11 H112 SING N N 21  
PQ9 C12 C13  DOUB N E 22  
PQ9 C12 H12  SING N N 23  
PQ9 C13 C14  SING N N 24  
PQ9 C13 C15  SING N N 25  
PQ9 C14 H141 SING N N 26  
PQ9 C14 H142 SING N N 27  
PQ9 C14 H143 SING N N 28  
PQ9 C15 C16  SING N N 29  
PQ9 C15 H151 SING N N 30  
PQ9 C15 H152 SING N N 31  
PQ9 C16 C17  SING N N 32  
PQ9 C16 H161 SING N N 33  
PQ9 C16 H162 SING N N 34  
PQ9 C17 C18  DOUB N E 35  
PQ9 C17 H17  SING N N 36  
PQ9 C18 C19  SING N N 37  
PQ9 C18 C20  SING N N 38  
PQ9 C19 H191 SING N N 39  
PQ9 C19 H192 SING N N 40  
PQ9 C19 H193 SING N N 41  
PQ9 C20 C21  SING N N 42  
PQ9 C20 H201 SING N N 43  
PQ9 C20 H202 SING N N 44  
PQ9 C21 C22  SING N N 45  
PQ9 C21 H211 SING N N 46  
PQ9 C21 H212 SING N N 47  
PQ9 C22 C23  DOUB N E 48  
PQ9 C22 H22  SING N N 49  
PQ9 C23 C24  SING N N 50  
PQ9 C23 C25  SING N N 51  
PQ9 C24 H241 SING N N 52  
PQ9 C24 H242 SING N N 53  
PQ9 C24 H243 SING N N 54  
PQ9 C25 C26  SING N N 55  
PQ9 C25 H251 SING N N 56  
PQ9 C25 H252 SING N N 57  
PQ9 C26 C27  SING N N 58  
PQ9 C26 H261 SING N N 59  
PQ9 C26 H262 SING N N 60  
PQ9 C27 C28  DOUB N E 61  
PQ9 C27 H27  SING N N 62  
PQ9 C28 C29  SING N N 63  
PQ9 C28 C30  SING N N 64  
PQ9 C29 H291 SING N N 65  
PQ9 C29 H292 SING N N 66  
PQ9 C29 H293 SING N N 67  
PQ9 C30 C31  SING N N 68  
PQ9 C30 H301 SING N N 69  
PQ9 C30 H302 SING N N 70  
PQ9 C31 C32  SING N N 71  
PQ9 C31 H311 SING N N 72  
PQ9 C31 H312 SING N N 73  
PQ9 C32 C33  DOUB N E 74  
PQ9 C32 H32  SING N N 75  
PQ9 C33 C34  SING N N 76  
PQ9 C33 C35  SING N N 77  
PQ9 C34 H341 SING N N 78  
PQ9 C34 H342 SING N N 79  
PQ9 C34 H343 SING N N 80  
PQ9 C35 C36  SING N N 81  
PQ9 C35 H351 SING N N 82  
PQ9 C35 H352 SING N N 83  
PQ9 C36 C37  SING N N 84  
PQ9 C36 H361 SING N N 85  
PQ9 C36 H362 SING N N 86  
PQ9 C37 C38  DOUB N E 87  
PQ9 C37 H37  SING N N 88  
PQ9 C38 C39  SING N N 89  
PQ9 C38 C40  SING N N 90  
PQ9 C39 H391 SING N N 91  
PQ9 C39 H392 SING N N 92  
PQ9 C39 H393 SING N N 93  
PQ9 C40 C41  SING N N 94  
PQ9 C40 H401 SING N N 95  
PQ9 C40 H402 SING N N 96  
PQ9 C41 C42  SING N N 97  
PQ9 C41 H411 SING N N 98  
PQ9 C41 H412 SING N N 99  
PQ9 C42 C43  DOUB N N 100 
PQ9 C42 H42  SING N N 101 
PQ9 C43 C44  SING N N 102 
PQ9 C43 C45  SING N N 103 
PQ9 C44 H441 SING N N 104 
PQ9 C44 H442 SING N N 105 
PQ9 C44 H443 SING N N 106 
PQ9 C45 H451 SING N N 107 
PQ9 C45 H452 SING N N 108 
PQ9 C45 H453 SING N N 109 
# 
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 
PQ9 SMILES           ACDLabs              10.04 O=C1C(=CC(=O)C(=C1C)C)C\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)C 
PQ9 InChI            InChI                1.02b 
InChI=1/C43H64O2/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-41-31-42(44)39(9)40(10)43(41)45/h17,19,21,23,25,27,29,31H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ 
PQ9 InChIKey         InChI                1.02b JXUCGUASMMLSBH-HOHOQCMABF 
PQ9 SMILES_CANONICAL CACTVS               3.341 CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C 
PQ9 SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C 
PQ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=CC1=O)C\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 
PQ9 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C 
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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 
PQ9 "SYSTEMATIC NAME" ACDLabs              10.04 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione 
PQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione   
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