data_MQ9
# 
_chem_comp.id                                    MQ9 
_chem_comp.name                                  MENAQUINONE-9 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C56 H80 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-17 
_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                        785.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MQ9 
_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        1DXR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MQ9 C5   C5   C 0 1 N N N 124.695 82.116 9.015  -0.740 1.518  -12.818 C5   MQ9 1   
MQ9 C5M  C5M  C 0 1 N N N 123.753 80.922 8.895  -0.311 2.954  -12.659 C5M  MQ9 2   
MQ9 C4   C4   C 0 1 N N N 125.510 82.445 7.849  -2.135 1.212  -13.185 C4   MQ9 3   
MQ9 O4   O4   O 0 1 N N N 125.475 81.738 6.825  -2.932 2.113  -13.356 O4   MQ9 4   
MQ9 C3   C3   C 0 1 Y N N 126.399 83.585 7.905  -2.561 -0.194 -13.342 C3   MQ9 5   
MQ9 C2   C2   C 0 1 Y N N 126.463 84.349 9.033  -1.625 -1.224 -13.140 C2   MQ9 6   
MQ9 C1   C1   C 0 1 N N N 125.652 84.010 10.191 -0.233 -0.877 -12.780 C1   MQ9 7   
MQ9 O1   O1   O 0 1 N N N 125.679 84.718 11.193 0.588  -1.755 -12.608 O1   MQ9 8   
MQ9 C6   C6   C 0 1 N N N 124.773 82.867 10.155 0.152  0.537  -12.626 C6   MQ9 9   
MQ9 C3A  C3A  C 0 1 Y N N 127.216 83.871 6.814  -3.870 -0.509 -13.687 C3A  MQ9 10  
MQ9 C3B  C3B  C 0 1 Y N N 128.089 84.943 6.872  -4.244 -1.837 -13.829 C3B  MQ9 11  
MQ9 C3C  C3C  C 0 1 Y N N 128.144 85.743 8.028  -3.324 -2.848 -13.631 C3C  MQ9 12  
MQ9 C3D  C3D  C 0 1 Y N N 127.334 85.443 9.105  -2.015 -2.550 -13.286 C3D  MQ9 13  
MQ9 C7   C7   C 0 1 N N N 123.994 82.465 11.382 1.570  0.885  -12.254 C7   MQ9 14  
MQ9 C8   C8   C 0 1 N N N 124.680 81.423 12.161 1.693  0.952  -10.753 C8   MQ9 15  
MQ9 C9   C9   C 0 1 N N N 125.162 81.517 13.460 2.595  0.231  -10.137 C9   MQ9 16  
MQ9 C10  C10  C 0 1 N N N 125.103 82.764 14.337 3.588  -0.575 -10.934 C10  MQ9 17  
MQ9 C11  C11  C 0 1 N N N 125.816 80.336 14.149 2.642  0.207  -8.631  C11  MQ9 18  
MQ9 C12  C12  C 0 1 N N N 124.991 79.901 15.341 1.752  -0.924 -8.111  C12  MQ9 19  
MQ9 C13  C13  C 0 1 N N N 123.699 79.533 14.966 1.798  -0.947 -6.605  C13  MQ9 20  
MQ9 C14  C14  C 0 1 N N N 122.997 78.401 15.339 0.689  -0.851 -5.914  C14  MQ9 21  
MQ9 C15  C15  C 0 1 N N N 123.526 77.307 16.263 -0.640 -0.842 -6.622  C15  MQ9 22  
MQ9 C16  C16  C 0 1 N N N 121.587 78.111 14.878 0.744  -0.750 -4.411  C16  MQ9 23  
MQ9 C17  C17  C 0 1 N N N 120.558 78.096 16.001 0.826  0.721  -4.002  C17  MQ9 24  
MQ9 C18  C18  C 0 1 N N N 120.334 79.438 16.454 0.880  0.822  -2.499  C18  MQ9 25  
MQ9 C19  C19  C 0 1 N N N 119.937 79.715 17.743 1.876  1.446  -1.921  C19  MQ9 26  
MQ9 C20  C20  C 0 1 N N N 119.687 78.607 18.777 2.901  2.169  -2.757  C20  MQ9 27  
MQ9 C21  C21  C 0 1 N N N 119.689 81.112 18.207 1.998  1.441  -0.419  C21  MQ9 28  
MQ9 C22  C22  C 0 1 N N N 118.196 81.133 18.428 2.832  0.237  0.021   C22  MQ9 29  
MQ9 C23  C23  C 0 1 N N N 117.765 82.439 18.835 2.954  0.232  1.523   C23  MQ9 30  
MQ9 C24  C24  C 0 1 N N N 116.560 83.108 18.721 2.602  -0.829 2.205   C24  MQ9 31  
MQ9 C25  C25  C 0 1 N N N 115.319 82.526 18.031 2.194  -2.087 1.483   C25  MQ9 32  
MQ9 C26  C26  C 0 1 N N N 116.450 84.519 19.285 2.605  -0.792 3.712   C26  MQ9 33  
MQ9 C27  C27  C 0 1 N N N 115.361 84.689 20.335 1.235  -0.330 4.213   C27  MQ9 34  
MQ9 C28  C28  C 0 1 N N N 115.233 86.130 20.662 1.239  -0.293 5.720   C28  MQ9 35  
MQ9 C29  C29  C 0 1 N N N 114.072 86.887 20.785 0.957  0.820  6.348   C29  MQ9 36  
MQ9 C30  C30  C 0 1 N N N 112.669 86.290 20.607 0.750  2.093  5.569   C30  MQ9 37  
MQ9 C31  C31  C 0 1 N N N 114.055 88.376 21.090 0.838  0.829  7.851   C31  MQ9 38  
MQ9 C32  C32  C 0 1 N N N 113.590 89.080 19.828 2.206  1.127  8.468   C32  MQ9 39  
MQ9 C33  C33  C 0 1 N N N 113.557 90.486 20.006 2.088  1.136  9.970   C33  MQ9 40  
MQ9 C34  C34  C 0 1 N N N 112.703 91.387 19.395 2.831  0.333  10.690  C34  MQ9 41  
MQ9 C35  C35  C 0 1 N N N 111.590 90.994 18.428 3.885  -0.516 10.027  C35  MQ9 42  
MQ9 C36  C36  C 0 1 N N N 112.727 92.876 19.634 2.633  0.258  12.183  C36  MQ9 43  
MQ9 C37  C37  C 0 1 N N N 111.949 93.080 20.913 1.600  -0.822 12.506  C37  MQ9 44  
MQ9 C38  C38  C 0 1 N N N 112.917 92.965 21.962 1.402  -0.897 13.998  C38  MQ9 45  
MQ9 C39  C39  C 0 1 N N N 113.033 92.484 23.271 0.211  -0.711 14.511  C39  MQ9 46  
MQ9 C40  C40  C 0 1 N N N 114.377 92.575 24.074 -0.019 -0.938 15.983  C40  MQ9 47  
MQ9 C41  C41  C 0 1 N N N 111.934 91.800 24.112 -0.927 -0.269 13.629  C41  MQ9 48  
MQ9 C42  C42  C 0 1 N N N 112.388 90.353 24.339 -1.714 -1.495 13.160  C42  MQ9 49  
MQ9 C43  C43  C 0 1 N N N 111.321 89.465 24.795 -2.853 -1.053 12.278  C43  MQ9 50  
MQ9 C44  C44  C 0 1 N N N 111.142 88.078 24.836 -2.985 -1.558 11.076  C44  MQ9 51  
MQ9 C45  C45  C 0 1 N N N 112.176 87.018 24.307 -2.074 -2.668 10.621  C45  MQ9 52  
MQ9 C46  C46  C 0 1 N N N 109.818 87.471 25.414 -4.048 -1.028 10.149  C46  MQ9 53  
MQ9 C47  C47  C 0 1 N N N 109.166 88.177 26.618 -3.475 0.126  9.324   C47  MQ9 54  
MQ9 C48  C48  C 0 1 N N N 108.089 87.424 27.292 -4.538 0.656  8.396   C48  MQ9 55  
MQ9 C49  C49  C 0 1 N N N 108.078 86.141 27.851 -4.842 1.930  8.409   C49  MQ9 56  
MQ9 C50  C50  C 0 1 N N N 109.266 85.110 27.881 -5.988 2.439  7.573   C50  MQ9 57  
MQ9 C51  C51  C 0 1 N N N 106.839 85.509 28.556 -4.046 2.886  9.259   C51  MQ9 58  
MQ9 H5M3 3H5M H 0 0 N N N 123.130 80.670 9.785  -1.160 3.610  -12.852 H5M3 MQ9 59  
MQ9 H5M2 2H5M H 0 0 N N N 123.091 81.060 8.008  0.049  3.115  -11.643 H5M2 MQ9 60  
MQ9 H5M1 1H5M H 0 0 N N N 124.333 80.022 8.583  0.487  3.176  -13.367 H5M1 MQ9 61  
MQ9 H3A  H3A  H 0 1 N N N 127.171 83.248 5.904  -4.594 0.276  -13.844 H3A  MQ9 62  
MQ9 H3B  H3B  H 0 1 N N N 128.735 85.157 6.004  -5.261 -2.082 -14.097 H3B  MQ9 63  
MQ9 H3C  H3C  H 0 1 N N N 128.824 86.608 8.090  -3.627 -3.879 -13.744 H3C  MQ9 64  
MQ9 H3D  H3D  H 0 1 N N N 127.382 86.069 10.011 -1.300 -3.345 -13.132 H3D  MQ9 65  
MQ9 H72  2H7  H 0 1 N N N 123.755 83.350 12.016 1.832  1.852  -12.683 H72  MQ9 66  
MQ9 H71  1H7  H 0 1 N N N 122.957 82.152 11.116 2.245  0.121  -12.639 H71  MQ9 67  
MQ9 H8   H8   H 0 1 N N N 124.857 80.433 11.707 1.036  1.596  -10.186 H8   MQ9 68  
MQ9 H103 3H10 H 0 0 N N N 125.490 82.839 15.380 4.309  -1.034 -10.258 H103 MQ9 69  
MQ9 H102 2H10 H 0 0 N N N 125.587 83.583 13.757 3.063  -1.354 -11.487 H102 MQ9 70  
MQ9 H101 1H10 H 0 0 N N N 124.034 83.079 14.370 4.110  0.078  -11.633 H101 MQ9 71  
MQ9 H112 2H11 H 0 0 N N N 126.002 79.493 13.442 2.282  1.159  -8.241  H112 MQ9 72  
MQ9 H111 1H11 H 0 0 N N N 126.872 80.552 14.431 3.668  0.043  -8.301  H111 MQ9 73  
MQ9 H121 1H12 H 0 0 N N N 125.496 79.086 15.910 2.111  -1.876 -8.500  H121 MQ9 74  
MQ9 H122 2H12 H 0 0 N N N 124.976 80.684 16.133 0.726  -0.760 -8.440  H122 MQ9 75  
MQ9 H13  H13  H 0 1 N N N 123.166 80.223 14.290 2.745  -1.044 -6.095  H13  MQ9 76  
MQ9 H153 3H15 H 0 0 N N N 122.960 76.394 16.563 -0.722 -1.726 -7.254  H153 MQ9 77  
MQ9 H152 2H15 H 0 0 N N N 124.490 76.957 15.826 -1.444 -0.846 -5.885  H152 MQ9 78  
MQ9 H151 1H15 H 0 0 N N N 123.847 77.810 17.204 -0.717 0.053  -7.239  H151 MQ9 79  
MQ9 H162 2H16 H 0 0 N N N 121.282 78.825 14.077 1.623  -1.279 -4.043  H162 MQ9 80  
MQ9 H161 1H16 H 0 0 N N N 121.552 77.156 14.302 -0.153 -1.197 -3.984  H161 MQ9 81  
MQ9 H172 2H17 H 0 0 N N N 119.612 77.587 15.701 -0.053 1.250  -4.370  H172 MQ9 82  
MQ9 H171 1H17 H 0 0 N N N 120.848 77.411 16.832 1.723  1.168  -4.429  H171 MQ9 83  
MQ9 H18  H18  H 0 1 N N N 120.473 80.298 15.778 0.098  0.380  -1.900  H18  MQ9 84  
MQ9 H203 3H20 H 0 0 N N N 119.365 78.831 19.820 2.399  2.884  -3.409  H203 MQ9 85  
MQ9 H202 2H20 H 0 0 N N N 118.947 77.896 18.339 3.595  2.697  -2.104  H202 MQ9 86  
MQ9 H201 1H20 H 0 0 N N N 120.608 77.981 18.833 3.449  1.448  -3.363  H201 MQ9 87  
MQ9 H212 2H21 H 0 0 N N N 120.295 81.424 19.088 1.005  1.377  0.025   H212 MQ9 88  
MQ9 H211 1H21 H 0 0 N N N 120.070 81.905 17.522 2.484  2.360  -0.091  H211 MQ9 89  
MQ9 H222 2H22 H 0 0 N N N 117.639 80.774 17.530 3.825  0.300  -0.423  H222 MQ9 90  
MQ9 H221 1H22 H 0 0 N N N 117.873 80.346 19.149 2.345  -0.681 -0.306  H221 MQ9 91  
MQ9 H23  H23  H 0 1 N N N 118.520 83.060 19.343 3.331  1.104  2.037   H23  MQ9 92  
MQ9 H253 3H25 H 0 0 N N N 114.347 83.065 17.939 2.985  -2.385 0.796   H253 MQ9 93  
MQ9 H252 2H25 H 0 0 N N N 115.626 82.227 17.001 2.024  -2.883 2.208   H252 MQ9 94  
MQ9 H251 1H25 H 0 0 N N N 115.104 81.545 18.515 1.276  -1.904 0.924   H251 MQ9 95  
MQ9 H262 2H26 H 0 0 N N N 117.434 84.856 19.685 3.371  -0.097 4.056   H262 MQ9 96  
MQ9 H261 1H26 H 0 0 N N N 116.316 85.258 18.461 2.817  -1.788 4.099   H261 MQ9 97  
MQ9 H272 2H27 H 0 0 N N N 114.391 84.235 20.020 0.469  -1.025 3.869   H272 MQ9 98  
MQ9 H271 1H27 H 0 0 N N N 115.539 84.061 21.239 1.023  0.665  3.826   H271 MQ9 99  
MQ9 H28  H28  H 0 1 N N N 116.140 86.730 20.841 1.474  -1.185 6.282   H28  MQ9 100 
MQ9 H303 3H30 H 0 0 N N N 111.738 86.896 20.705 -0.132 1.993  4.937   H303 MQ9 101 
MQ9 H302 2H30 H 0 0 N N N 112.640 85.792 19.609 0.609  2.924  6.260   H302 MQ9 102 
MQ9 H301 1H30 H 0 0 N N N 112.581 85.425 21.306 1.623  2.284  4.945   H301 MQ9 103 
MQ9 H312 2H31 H 0 0 N N N 113.443 88.633 21.986 0.490  -0.144 8.193   H312 MQ9 104 
MQ9 H311 1H31 H 0 0 N N N 115.031 88.757 21.470 0.127  1.597  8.155   H311 MQ9 105 
MQ9 H321 1H32 H 0 0 N N N 114.210 88.793 18.946 2.555  2.102  8.125   H321 MQ9 106 
MQ9 H322 2H32 H 0 0 N N N 112.606 88.688 19.479 2.917  0.359  8.164   H322 MQ9 107 
MQ9 H33  H33  H 0 1 N N N 114.284 90.933 20.704 1.391  1.804  10.453  H33  MQ9 108 
MQ9 H353 3H35 H 0 0 N N N 110.901 91.720 17.935 4.632  0.128  9.564   H353 MQ9 109 
MQ9 H352 2H35 H 0 0 N N N 112.060 90.390 17.617 4.363  -1.150 10.773  H352 MQ9 110 
MQ9 H351 1H35 H 0 0 N N N 110.952 90.244 18.952 3.420  -1.140 9.263   H351 MQ9 111 
MQ9 H362 2H36 H 0 0 N N N 113.752 93.313 19.654 2.279  1.221  12.551  H362 MQ9 112 
MQ9 H361 1H36 H 0 0 N N N 112.348 93.477 18.774 3.580  0.012  12.663  H361 MQ9 113 
MQ9 H372 2H37 H 0 0 N N N 111.366 94.030 20.939 1.955  -1.785 12.138  H372 MQ9 114 
MQ9 H371 1H37 H 0 0 N N N 111.078 92.392 21.025 0.654  -0.576 12.026  H371 MQ9 115 
MQ9 H38  H38  H 0 1 N N N 113.892 93.384 21.664 2.242  -1.103 14.645  H38  MQ9 116 
MQ9 H403 3H40 H 0 0 N N N 114.469 92.191 25.117 0.913  -1.251 16.453  H403 MQ9 117 
MQ9 H402 2H40 H 0 0 N N N 115.172 92.089 23.461 -0.365 -0.013 16.444  H402 MQ9 118 
MQ9 H401 1H40 H 0 0 N N N 114.701 93.641 24.074 -0.772 -1.715 16.117  H401 MQ9 119 
MQ9 H412 2H41 H 0 0 N N N 111.703 92.342 25.058 -0.532 0.261  12.764  H412 MQ9 120 
MQ9 H411 1H41 H 0 0 N N N 110.919 91.876 23.655 -1.587 0.391  14.191  H411 MQ9 121 
MQ9 H422 2H42 H 0 0 N N N 112.873 89.945 23.421 -2.109 -2.026 14.026  H422 MQ9 122 
MQ9 H421 1H42 H 0 0 N N N 113.254 90.318 25.040 -1.054 -2.156 12.598  H421 MQ9 123 
MQ9 H43  H43  H 0 1 N N N 110.430 89.965 25.211 -3.561 -0.320 12.637  H43  MQ9 124 
MQ9 H453 3H45 H 0 0 N N N 112.033 85.912 24.339 -2.389 -3.017 9.638   H453 MQ9 125 
MQ9 H452 2H45 H 0 0 N N N 112.391 87.282 23.245 -1.050 -2.298 10.565  H452 MQ9 126 
MQ9 H451 1H45 H 0 0 N N N 113.143 87.231 24.817 -2.123 -3.493 11.333  H451 MQ9 127 
MQ9 H462 2H46 H 0 0 N N N 109.068 87.379 24.593 -4.895 -0.670 10.734  H462 MQ9 128 
MQ9 H461 1H46 H 0 0 N N N 109.987 86.398 25.666 -4.377 -1.824 9.481   H461 MQ9 129 
MQ9 H472 2H47 H 0 0 N N N 109.947 88.468 27.357 -2.628 -0.231 8.738   H472 MQ9 130 
MQ9 H471 1H47 H 0 0 N N N 108.794 89.183 26.314 -3.146 0.922  9.991   H471 MQ9 131 
MQ9 H48  H48  H 0 1 N N N 107.105 87.912 27.398 -5.049 -0.014 7.721   H48  MQ9 132 
MQ9 H503 3H50 H 0 0 N N N 109.257 84.087 28.326 -6.089 3.516  7.712   H503 MQ9 133 
MQ9 H502 2H50 H 0 0 N N N 109.589 84.981 26.821 -5.795 2.225  6.522   H502 MQ9 134 
MQ9 H501 1H50 H 0 0 N N N 110.125 85.643 28.350 -6.910 1.945  7.881   H501 MQ9 135 
MQ9 H513 3H51 H 0 0 N N N 106.830 84.486 29.001 -2.989 2.802  9.008   H513 MQ9 136 
MQ9 H512 2H51 H 0 0 N N N 106.520 86.217 29.355 -4.384 3.906  9.073   H512 MQ9 137 
MQ9 H511 1H51 H 0 0 N N N 105.990 85.559 27.834 -4.190 2.642  10.312  H511 MQ9 138 
# 
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 
MQ9 C5  C5M  SING N N 1   
MQ9 C5  C4   SING N N 2   
MQ9 C5  C6   DOUB N N 3   
MQ9 C5M H5M3 SING N N 4   
MQ9 C5M H5M2 SING N N 5   
MQ9 C5M H5M1 SING N N 6   
MQ9 C4  O4   DOUB N N 7   
MQ9 C4  C3   SING N N 8   
MQ9 C3  C2   DOUB Y N 9   
MQ9 C3  C3A  SING Y N 10  
MQ9 C2  C1   SING N N 11  
MQ9 C2  C3D  SING Y N 12  
MQ9 C1  O1   DOUB N N 13  
MQ9 C1  C6   SING N N 14  
MQ9 C6  C7   SING N N 15  
MQ9 C3A C3B  DOUB Y N 16  
MQ9 C3A H3A  SING N N 17  
MQ9 C3B C3C  SING Y N 18  
MQ9 C3B H3B  SING N N 19  
MQ9 C3C C3D  DOUB Y N 20  
MQ9 C3C H3C  SING N N 21  
MQ9 C3D H3D  SING N N 22  
MQ9 C7  C8   SING N N 23  
MQ9 C7  H72  SING N N 24  
MQ9 C7  H71  SING N N 25  
MQ9 C8  C9   DOUB N E 26  
MQ9 C8  H8   SING N N 27  
MQ9 C9  C10  SING N N 28  
MQ9 C9  C11  SING N N 29  
MQ9 C10 H103 SING N N 30  
MQ9 C10 H102 SING N N 31  
MQ9 C10 H101 SING N N 32  
MQ9 C11 C12  SING N N 33  
MQ9 C11 H112 SING N N 34  
MQ9 C11 H111 SING N N 35  
MQ9 C12 C13  SING N N 36  
MQ9 C12 H121 SING N N 37  
MQ9 C12 H122 SING N N 38  
MQ9 C13 C14  DOUB N E 39  
MQ9 C13 H13  SING N N 40  
MQ9 C14 C15  SING N N 41  
MQ9 C14 C16  SING N N 42  
MQ9 C15 H153 SING N N 43  
MQ9 C15 H152 SING N N 44  
MQ9 C15 H151 SING N N 45  
MQ9 C16 C17  SING N N 46  
MQ9 C16 H162 SING N N 47  
MQ9 C16 H161 SING N N 48  
MQ9 C17 C18  SING N N 49  
MQ9 C17 H172 SING N N 50  
MQ9 C17 H171 SING N N 51  
MQ9 C18 C19  DOUB N E 52  
MQ9 C18 H18  SING N N 53  
MQ9 C19 C20  SING N N 54  
MQ9 C19 C21  SING N N 55  
MQ9 C20 H203 SING N N 56  
MQ9 C20 H202 SING N N 57  
MQ9 C20 H201 SING N N 58  
MQ9 C21 C22  SING N N 59  
MQ9 C21 H212 SING N N 60  
MQ9 C21 H211 SING N N 61  
MQ9 C22 C23  SING N N 62  
MQ9 C22 H222 SING N N 63  
MQ9 C22 H221 SING N N 64  
MQ9 C23 C24  DOUB N E 65  
MQ9 C23 H23  SING N N 66  
MQ9 C24 C25  SING N N 67  
MQ9 C24 C26  SING N N 68  
MQ9 C25 H253 SING N N 69  
MQ9 C25 H252 SING N N 70  
MQ9 C25 H251 SING N N 71  
MQ9 C26 C27  SING N N 72  
MQ9 C26 H262 SING N N 73  
MQ9 C26 H261 SING N N 74  
MQ9 C27 C28  SING N N 75  
MQ9 C27 H272 SING N N 76  
MQ9 C27 H271 SING N N 77  
MQ9 C28 C29  DOUB N E 78  
MQ9 C28 H28  SING N N 79  
MQ9 C29 C30  SING N N 80  
MQ9 C29 C31  SING N N 81  
MQ9 C30 H303 SING N N 82  
MQ9 C30 H302 SING N N 83  
MQ9 C30 H301 SING N N 84  
MQ9 C31 C32  SING N N 85  
MQ9 C31 H312 SING N N 86  
MQ9 C31 H311 SING N N 87  
MQ9 C32 C33  SING N N 88  
MQ9 C32 H321 SING N N 89  
MQ9 C32 H322 SING N N 90  
MQ9 C33 C34  DOUB N E 91  
MQ9 C33 H33  SING N N 92  
MQ9 C34 C35  SING N N 93  
MQ9 C34 C36  SING N N 94  
MQ9 C35 H353 SING N N 95  
MQ9 C35 H352 SING N N 96  
MQ9 C35 H351 SING N N 97  
MQ9 C36 C37  SING N N 98  
MQ9 C36 H362 SING N N 99  
MQ9 C36 H361 SING N N 100 
MQ9 C37 C38  SING N N 101 
MQ9 C37 H372 SING N N 102 
MQ9 C37 H371 SING N N 103 
MQ9 C38 C39  DOUB N Z 104 
MQ9 C38 H38  SING N N 105 
MQ9 C39 C40  SING N N 106 
MQ9 C39 C41  SING N N 107 
MQ9 C40 H403 SING N N 108 
MQ9 C40 H402 SING N N 109 
MQ9 C40 H401 SING N N 110 
MQ9 C41 C42  SING N N 111 
MQ9 C41 H412 SING N N 112 
MQ9 C41 H411 SING N N 113 
MQ9 C42 C43  SING N N 114 
MQ9 C42 H422 SING N N 115 
MQ9 C42 H421 SING N N 116 
MQ9 C43 C44  DOUB N E 117 
MQ9 C43 H43  SING N N 118 
MQ9 C44 C45  SING N N 119 
MQ9 C44 C46  SING N N 120 
MQ9 C45 H453 SING N N 121 
MQ9 C45 H452 SING N N 122 
MQ9 C45 H451 SING N N 123 
MQ9 C46 C47  SING N N 124 
MQ9 C46 H462 SING N N 125 
MQ9 C46 H461 SING N N 126 
MQ9 C47 C48  SING N N 127 
MQ9 C47 H472 SING N N 128 
MQ9 C47 H471 SING N N 129 
MQ9 C48 C49  DOUB N N 130 
MQ9 C48 H48  SING N N 131 
MQ9 C49 C50  SING N N 132 
MQ9 C49 C51  SING N N 133 
MQ9 C50 H503 SING N N 134 
MQ9 C50 H502 SING N N 135 
MQ9 C50 H501 SING N N 136 
MQ9 C51 H513 SING N N 137 
MQ9 C51 H512 SING N N 138 
MQ9 C51 H511 SING N N 139 
# 
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 
MQ9 SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C(=O)C(=C2C)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)CC\C=C(/C)CC\C=C(/C)C 
MQ9 InChI            InChI                1.02b 
;InChI=1/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26-,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
;
MQ9 InChIKey         InChI                1.02b WCRXHNIUHQUASO-ABFXHILCBG 
MQ9 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/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 
MQ9 SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O 
MQ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=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)\CC\C=C(\C)/CC\C=C(/C)\CCC=C(C)C 
MQ9 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)CC=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 
# 
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 
MQ9 "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-1,4-dione 
MQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-dione    
# 
