data_DR6
# 
_chem_comp.id                                    DR6 
_chem_comp.name                                  "ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C74 H142 O31" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE, TRITON X-305, ANAPOE-305" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-16 
_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                        1527.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DR6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YTZ 
_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 
DR6 CAA  CAA  C 0 1 N N N 91.474 16.189 54.472 -26.670 -3.667  -4.440  CAA  DR6 1   
DR6 CAT  CAT  C 0 1 N N N 91.002 14.794 54.054 -26.516 -2.869  -5.759  CAT  DR6 2   
DR6 CAS  CAS  C 0 1 N N N 89.483 14.812 53.863 -27.900 -2.862  -6.438  CAS  DR6 3   
DR6 CAZ  CAZ  C 0 1 N N N 91.659 14.441 52.718 -26.129 -1.432  -5.390  CAZ  DR6 4   
DR6 CAU  CAU  C 0 1 N N N 91.426 13.753 55.098 -25.446 -3.613  -6.624  CAU  DR6 5   
DR6 CAV  CAV  C 0 1 N N N 90.685 13.785 56.442 -24.944 -3.059  -8.007  CAV  DR6 6   
DR6 CAB  CAB  C 0 1 N N N 89.276 13.202 56.290 -23.776 -3.979  -8.466  CAB  DR6 7   
DR6 CBA  CBA  C 0 1 N N N 90.563 15.213 56.982 -26.041 -3.216  -9.082  CBA  DR6 8   
DR6 CAW  CAW  C 0 1 Y N N 91.469 12.912 57.432 -24.367 -1.632  -7.912  CAW  DR6 9   
DR6 CAX  CAX  C 0 1 Y N N 92.271 13.493 58.412 -23.328 -1.412  -7.047  CAX  DR6 10  
DR6 CAY  CAY  C 0 1 Y N N 93.037 12.707 59.268 -22.806 -0.121  -6.960  CAY  DR6 11  
DR6 CAC  CAC  C 0 1 Y N N 91.436 11.522 57.329 -24.923 -0.656  -8.696  CAC  DR6 12  
DR6 CAD  CAD  C 0 1 Y N N 92.200 10.729 58.182 -24.401 0.635   -8.609  CAD  DR6 13  
DR6 CAE  CAE  C 0 1 Y N N 93.009 11.321 59.148 -23.342 0.902   -7.741  CAE  DR6 14  
DR6 OAF  OAF  O 0 1 N N N 93.866 10.558 59.879 -22.834 2.162   -7.655  OAF  DR6 15  
DR6 CAG  CAG  C 0 1 N N N 93.335 10.147 61.148 -22.280 2.554   -6.400  CAG  DR6 16  
DR6 CAH  CAH  C 0 1 N N N 94.432 9.375  61.867 -22.433 4.054   -6.239  CAH  DR6 17  
DR6 OAI  OAI  O 0 1 N N N 93.969 8.753  63.076 -21.727 4.708   -7.286  OAI  DR6 18  
DR6 CAJ  CAJ  C 0 1 N N N 93.956 9.665  64.186 -21.837 6.121   -7.184  CAJ  DR6 19  
DR6 CAK  CAK  C 0 1 N N N 93.710 8.861  65.453 -21.048 6.761   -8.310  CAK  DR6 20  
DR6 OAL  OAL  O 0 1 N N N 94.798 7.944  65.643 -19.680 6.389   -8.188  OAL  DR6 21  
DR6 CAM  CAM  C 0 1 N N N 94.369 6.802  66.398 -18.890 6.962   -9.220  CAM  DR6 22  
DR6 CAN  CAN  C 0 1 N N N 95.538 5.838  66.528 -17.444 6.550   -9.023  CAN  DR6 23  
DR6 OAO  OAO  O 0 1 N N N 95.138 4.575  67.082 -17.357 5.131   -9.056  OAO  DR6 24  
DR6 CAP  CAP  C 0 1 N N N 95.018 4.630  68.512 -16.020 4.687   -8.876  CAP  DR6 25  
DR6 CAQ  CAQ  C 0 1 N N N 94.804 3.212  69.046 -15.995 3.170   -8.896  CAQ  DR6 26  
DR6 OAR  OAR  O 0 1 N N N 93.620 2.656  68.468 -16.798 2.679   -7.830  OAR  DR6 27  
DR6 CA1  CA1  C 0 1 N N N ?      ?      ?      -16.811 1.258   -7.801  CA1  DR6 28  
DR6 CA2  CA2  C 0 1 N N N ?      ?      ?      -17.661 0.795   -6.633  CA2  DR6 29  
DR6 OA3  OA3  O 0 1 N N N ?      ?      ?      -17.092 1.282   -5.423  OA3  DR6 30  
DR6 CA4  CA4  C 0 1 N N N ?      ?      ?      -17.850 0.878   -4.292  CA4  DR6 31  
DR6 CA5  CA5  C 0 1 N N N ?      ?      ?      -17.184 1.405   -3.036  CA5  DR6 32  
DR6 OA6  OA6  O 0 1 N N N ?      ?      ?      -15.874 0.858   -2.940  OA6  DR6 33  
DR6 CA7  CA7  C 0 1 N N N ?      ?      ?      -15.201 1.320   -1.778  CA7  DR6 34  
DR6 CA8  CA8  C 0 1 N N N ?      ?      ?      -13.824 0.687   -1.719  CA8  DR6 35  
DR6 OBA  OBA  O 0 1 N N N ?      ?      ?      -13.966 -0.727  -1.647  OBA  DR6 36  
DR6 CBB  CBB  C 0 1 N N N ?      ?      ?      -12.703 -1.374  -1.589  CBB  DR6 37  
DR6 CBC  CBC  C 0 1 N N N ?      ?      ?      -12.918 -2.872  -1.489  CBC  DR6 38  
DR6 OBD  OBD  O 0 1 N N N ?      ?      ?      -13.655 -3.311  -2.624  OBD  DR6 39  
DR6 CBE  CBE  C 0 1 N N N ?      ?      ?      -13.888 -4.712  -2.583  CBE  DR6 40  
DR6 CBF  CBF  C 0 1 N N N ?      ?      ?      -14.695 -5.116  -3.802  CBF  DR6 41  
DR6 OBG  OBG  O 0 1 N N N ?      ?      ?      -15.944 -4.434  -3.778  OBG  DR6 42  
DR6 CBH  CBH  C 0 1 N N N ?      ?      ?      -16.744 -4.775  -4.901  CBH  DR6 43  
DR6 CBI  CBI  C 0 1 N N N ?      ?      ?      -18.067 -4.039  -4.808  CBI  DR6 44  
DR6 OBJ  OBJ  O 0 1 N N N ?      ?      ?      -18.737 -4.437  -3.618  OBJ  DR6 45  
DR6 CBK  CBK  C 0 1 N N N ?      ?      ?      -19.987 -3.776  -3.478  CBK  DR6 46  
DR6 CBL  CBL  C 0 1 N N N ?      ?      ?      -20.662 -4.257  -2.208  CBL  DR6 47  
DR6 OBM  OBM  O 0 1 N N N ?      ?      ?      -20.883 -5.659  -2.303  OBM  DR6 48  
DR6 CBN  CBN  C 0 1 N N N ?      ?      ?      -21.516 -6.166  -1.137  CBN  DR6 49  
DR6 CBO  CBO  C 0 1 N N N ?      ?      ?      -21.746 -7.655  -1.306  CBO  DR6 50  
DR6 OBP  OBP  O 0 1 N N N ?      ?      ?      -22.594 -7.869  -2.428  OBP  DR6 51  
DR6 CBQ  CBQ  C 0 1 N N N ?      ?      ?      -22.845 -9.252  -2.635  CBQ  DR6 52  
DR6 CBR  CBR  C 0 1 N N N ?      ?      ?      -23.770 -9.414  -3.825  CBR  DR6 53  
DR6 OBS  OBS  O 0 1 N N N ?      ?      ?      -25.000 -8.753  -3.551  OBS  DR6 54  
DR6 CBT  CBT  C 0 1 N N N ?      ?      ?      -25.908 -8.873  -4.637  CBT  DR6 55  
DR6 CBU  CBU  C 0 1 N N N ?      ?      ?      -27.204 -8.171  -4.277  CBU  DR6 56  
DR6 OBV  OBV  O 0 1 N N N ?      ?      ?      -27.765 -8.792  -3.127  OBV  DR6 57  
DR6 CBW  CBW  C 0 1 N N N ?      ?      ?      -28.985 -8.173  -2.744  CBW  DR6 58  
DR6 CBX  CBX  C 0 1 N N N ?      ?      ?      -29.545 -8.891  -1.531  CBX  DR6 59  
DR6 OBY  OBY  O 0 1 N N N ?      ?      ?      -29.797 -10.249 -1.872  OBY  DR6 60  
DR6 CBZ  CBZ  C 0 1 N N N ?      ?      ?      -30.325 -10.973 -0.769  CBZ  DR6 61  
DR6 CCA  CCA  C 0 1 N N N ?      ?      ?      -30.572 -12.408 -1.192  CCA  DR6 62  
DR6 OCB  OCB  O 0 1 N N N ?      ?      ?      -31.517 -12.422 -2.255  OCB  DR6 63  
DR6 CCC  CCC  C 0 1 N N N ?      ?      ?      -31.772 -13.745 -2.708  CCC  DR6 64  
DR6 CCD  CCD  C 0 1 N N N ?      ?      ?      -32.782 -13.695 -3.837  CCD  DR6 65  
DR6 OCE  OCE  O 0 1 N N N ?      ?      ?      -33.993 -13.126 -3.353  OCE  DR6 66  
DR6 CCF  CCF  C 0 1 N N N ?      ?      ?      -34.972 -13.035 -4.378  CCF  DR6 67  
DR6 CCG  CCG  C 0 1 N N N ?      ?      ?      -36.235 -12.423 -3.802  CCG  DR6 68  
DR6 OCH  OCH  O 0 1 N N N ?      ?      ?      -36.724 -13.261 -2.762  OCH  DR6 69  
DR6 CCI  CCI  C 0 1 N N N ?      ?      ?      -37.899 -12.724 -2.170  CCI  DR6 70  
DR6 CCJ  CCJ  C 0 1 N N N ?      ?      ?      -38.371 -13.658 -1.072  CCJ  DR6 71  
DR6 OCK  OCK  O 0 1 N N N ?      ?      ?      -38.673 -14.927 -1.641  OCK  DR6 72  
DR6 CCL  CCL  C 0 1 N N N ?      ?      ?      -39.101 -15.852 -0.651  CCL  DR6 73  
DR6 CCM  CCM  C 0 1 N N N ?      ?      ?      -39.407 -17.181 -1.315  CCM  DR6 74  
DR6 OCN  OCN  O 0 1 N N N ?      ?      ?      -40.450 -16.996 -2.264  OCN  DR6 75  
DR6 CCO  CCO  C 0 1 N N N ?      ?      ?      -40.764 -18.208 -2.935  CCO  DR6 76  
DR6 CCP  CCP  C 0 1 N N N ?      ?      ?      -41.878 -17.949 -3.930  CCP  DR6 77  
DR6 OCQ  OCQ  O 0 1 N N N ?      ?      ?      -43.029 -17.491 -3.230  OCQ  DR6 78  
DR6 CCR  CCR  C 0 1 N N N ?      ?      ?      -44.101 -17.210 -4.119  CCR  DR6 79  
DR6 CCS  CCS  C 0 1 N N N ?      ?      ?      -45.295 -16.728 -3.317  CCS  DR6 80  
DR6 OCT  OCT  O 0 1 N N N ?      ?      ?      -45.692 -17.753 -2.414  OCT  DR6 81  
DR6 CCU  CCU  C 0 1 N N N ?      ?      ?      -46.797 -17.346 -1.618  CCU  DR6 82  
DR6 CCV  CCV  C 0 1 N N N ?      ?      ?      -47.173 -18.476 -0.679  CCV  DR6 83  
DR6 OCW  OCW  O 0 1 N N N ?      ?      ?      -47.544 -19.614 -1.448  OCW  DR6 84  
DR6 CCX  CCX  C 0 1 N N N ?      ?      ?      -47.887 -20.714 -0.617  CCX  DR6 85  
DR6 CCY  CCY  C 0 1 N N N ?      ?      ?      -48.273 -21.892 -1.491  CCY  DR6 86  
DR6 OCZ  OCZ  O 0 1 N N N ?      ?      ?      -49.400 -21.535 -2.281  OCZ  DR6 87  
DR6 CDA  CDA  C 0 1 N N N ?      ?      ?      -49.793 -22.598 -3.138  CDA  DR6 88  
DR6 CDB  CDB  C 0 1 N N N ?      ?      ?      -50.995 -22.158 -3.952  CDB  DR6 89  
DR6 ODC  ODC  O 0 1 N N N ?      ?      ?      -52.067 -21.850 -3.068  ODC  DR6 90  
DR6 CDD  CDD  C 0 1 N N N ?      ?      ?      -53.216 -21.410 -3.778  CDD  DR6 91  
DR6 CDE  CDE  C 0 1 N N N ?      ?      ?      -54.320 -21.097 -2.786  CDE  DR6 92  
DR6 ODF  ODF  O 0 1 N N N ?      ?      ?      -54.642 -22.279 -2.062  ODF  DR6 93  
DR6 CDG  CDG  C 0 1 N N N ?      ?      ?      -55.659 -22.039 -1.100  CDG  DR6 94  
DR6 CDH  CDH  C 0 1 N N N ?      ?      ?      -55.958 -23.330 -0.363  CDH  DR6 95  
DR6 ODI  ODI  O 0 1 N N N ?      ?      ?      -56.416 -24.301 -1.295  ODI  DR6 96  
DR6 CDJ  CDJ  C 0 1 N N N ?      ?      ?      -56.692 -25.543 -0.661  CDJ  DR6 97  
DR6 CDK  CDK  C 0 1 N N N ?      ?      ?      -57.175 -26.534 -1.703  CDK  DR6 98  
DR6 ODL  ODL  O 0 1 N N N ?      ?      ?      -56.169 -26.691 -2.696  ODL  DR6 99  
DR6 CDM  CDM  C 0 1 N N N ?      ?      ?      -56.561 -27.628 -3.689  CDM  DR6 100 
DR6 CDN  CDN  C 0 1 N N N ?      ?      ?      -55.452 -27.752 -4.717  CDN  DR6 101 
DR6 ODO  ODO  O 0 1 N N N ?      ?      ?      -55.242 -26.485 -5.328  ODO  DR6 102 
DR6 CDP  CDP  C 0 1 N N N ?      ?      ?      -54.195 -26.537 -6.287  CDP  DR6 103 
DR6 CDQ  CDQ  C 0 1 N N N ?      ?      ?      -54.018 -25.162 -6.902  CDQ  DR6 104 
DR6 ODR  ODR  O 0 1 N N N ?      ?      ?      -55.227 -24.784 -7.549  ODR  DR6 105 
DR6 HA1  HA1  H 0 1 N N N 91.587 16.226 55.566 -25.731 -3.685  -3.876  HA1  DR6 106 
DR6 HA2  HA2  H 0 1 N N N 92.441 16.407 53.996 -26.963 -4.704  -4.638  HA2  DR6 107 
DR6 HA3  HA3  H 0 1 N N N 90.732 16.937 54.155 -27.434 -3.224  -3.791  HA3  DR6 108 
DR6 H1S  H1S  H 0 1 N N N 88.989 14.816 54.846 -28.185 -3.866  -6.769  H1S  DR6 109 
DR6 H2S  H2S  H 0 1 N N N 89.195 15.714 53.304 -28.674 -2.515  -5.743  H2S  DR6 110 
DR6 H3SA H3SA H 0 0 N N N 89.174 13.918 53.302 -27.940 -2.197  -7.302  H3SA DR6 111 
DR6 H1ZA H1ZA H 0 0 N N N 90.886 14.356 51.940 -26.862 -0.993  -4.702  H1ZA DR6 112 
DR6 H2ZA H2ZA H 0 0 N N N 92.373 15.230 52.441 -25.157 -1.396  -4.888  H2ZA DR6 113 
DR6 H3Z  H3Z  H 0 1 N N N 92.190 13.482 52.813 -26.096 -0.780  -6.267  H3Z  DR6 114 
DR6 H1UA H1UA H 0 0 N N N 91.253 12.761 54.656 -25.836 -4.627  -6.799  H1UA DR6 115 
DR6 H2UA H2UA H 0 0 N N N 92.475 13.985 55.335 -24.566 -3.778  -5.989  H2UA DR6 116 
DR6 H1B  H1B  H 0 1 N N N 88.827 13.062 57.285 -22.969 -4.021  -7.725  H1B  DR6 117 
DR6 H2B  H2B  H 0 1 N N N 88.655 13.893 55.701 -23.338 -3.629  -9.408  H2B  DR6 118 
DR6 H3B  H3B  H 0 1 N N N 89.335 12.232 55.775 -24.121 -5.008  -8.624  H3B  DR6 119 
DR6 HB1  HB1  H 0 1 N N N 90.534 15.189 58.081 -25.642 -3.045  -10.089 HB1  DR6 120 
DR6 HB2  HB2  H 0 1 N N N 91.429 15.805 56.651 -26.460 -4.229  -9.074  HB2  DR6 121 
DR6 HB3  HB3  H 0 1 N N N 89.638 15.671 56.601 -26.863 -2.509  -8.943  HB3  DR6 122 
DR6 H1XA H1XA H 0 0 N N N 92.299 14.568 58.509 -22.903 -2.203  -6.434  H1XA DR6 123 
DR6 H1Y  H1Y  H 0 1 N N N 93.652 13.172 60.024 -21.981 0.081   -6.282  H1Y  DR6 124 
DR6 H1C  H1C  H 0 1 N N N 90.812 11.056 56.581 -25.748 -0.855  -9.375  H1C  DR6 125 
DR6 H1D  H1D  H 0 1 N N N 92.165 9.653  58.094 -24.824 1.428   -9.220  H1D  DR6 126 
DR6 H1G  H1G  H 0 1 N N N 93.039 11.026 61.739 -22.812 2.016   -5.610  H1G  DR6 127 
DR6 H2G  H2G  H 0 1 N N N 92.443 9.519  61.011 -21.222 2.274   -6.390  H2G  DR6 128 
DR6 H1   H1   H 0 1 N N N 94.804 8.590  61.192 -22.018 4.393   -5.284  H1   DR6 129 
DR6 H2   H2   H 0 1 N N N 95.221 10.091 62.140 -23.487 4.341   -6.305  H2   DR6 130 
DR6 H1J  H1J  H 0 1 N N N 94.922 10.187 64.254 -22.897 6.386   -7.246  H1J  DR6 131 
DR6 H2J  H2J  H 0 1 N N N 93.164 10.417 64.052 -21.436 6.427   -6.214  H2J  DR6 132 
DR6 HK   HK   H 0 1 N N N 93.645 9.541  66.315 -21.109 7.853   -8.264  HK   DR6 133 
DR6 H2KA H2KA H 0 0 N N N 92.766 8.304  65.362 -21.412 6.412   -9.280  H2KA DR6 134 
DR6 H1M  H1M  H 0 1 N N N 94.037 7.120  67.397 -19.275 6.606   -10.181 H1M  DR6 135 
DR6 H2M  H2M  H 0 1 N N N 93.530 6.307  65.886 -18.989 8.050   -9.163  H2M  DR6 136 
DR6 H1NA H1NA H 0 0 N N N 95.962 5.664  65.528 -17.064 6.893   -8.056  H1NA DR6 137 
DR6 H2NA H2NA H 0 0 N N N 96.276 6.289  67.207 -16.819 6.950   -9.827  H2NA DR6 138 
DR6 H1P  H1P  H 0 1 N N N 95.936 5.054  68.945 -15.411 5.102   -9.685  H1P  DR6 139 
DR6 H2P  H2P  H 0 1 N N N 94.164 5.266  68.790 -15.661 5.063   -7.914  H2P  DR6 140 
DR6 H1QA H1QA H 0 0 N N N 95.669 2.587  68.781 -14.977 2.791   -8.760  H1QA DR6 141 
DR6 H2QA H2QA H 0 0 N N N 94.696 3.246  70.140 -16.406 2.793   -9.837  H2QA DR6 142 
DR6 H11  H11  H 0 1 N N N ?      ?      ?      -17.219 0.902   -8.751  H11  DR6 143 
DR6 H12  H12  H 0 1 N N N ?      ?      ?      -15.781 0.908   -7.687  H12  DR6 144 
DR6 H21  H21  H 0 1 N N N ?      ?      ?      -17.694 -0.297  -6.578  H21  DR6 145 
DR6 H22  H22  H 0 1 N N N ?      ?      ?      -18.677 1.192   -6.718  H22  DR6 146 
DR6 H14  H14  H 0 1 N N N ?      ?      ?      -18.863 1.278   -4.399  H14  DR6 147 
DR6 H24  H24  H 0 1 N N N ?      ?      ?      -17.885 -0.216  -4.276  H24  DR6 148 
DR6 H15  H15  H 0 1 N N N ?      ?      ?      -17.741 1.112   -2.140  H15  DR6 149 
DR6 H25  H25  H 0 1 N N N ?      ?      ?      -17.098 2.495   -3.076  H25  DR6 150 
DR6 H17  H17  H 0 1 N N N ?      ?      ?      -15.131 2.411   -1.834  H17  DR6 151 
DR6 H27  H27  H 0 1 N N N ?      ?      ?      -15.791 1.033   -0.903  H27  DR6 152 
DR6 H18  H18  H 0 1 N N N ?      ?      ?      -13.274 1.020   -0.834  H18  DR6 153 
DR6 H28  H28  H 0 1 N N N ?      ?      ?      -13.253 0.928   -2.620  H28  DR6 154 
DR6 HAB  HAB  H 0 1 N N N ?      ?      ?      -12.145 -1.116  -2.495  HAB  DR6 155 
DR6 HBB  HBB  H 0 1 N N N ?      ?      ?      -12.168 -1.005  -0.709  HBB  DR6 156 
DR6 HAC  HAC  H 0 1 N N N ?      ?      ?      -13.489 -3.130  -0.592  HAC  DR6 157 
DR6 HBC  HBC  H 0 1 N N N ?      ?      ?      -11.959 -3.398  -1.480  HBC  DR6 158 
DR6 H1E  H1E  H 0 1 N N N ?      ?      ?      -12.918 -5.219  -2.568  H1E  DR6 159 
DR6 H2E  H2E  H 0 1 N N N ?      ?      ?      -14.438 -4.942  -1.666  H2E  DR6 160 
DR6 H1F  H1F  H 0 1 N N N ?      ?      ?      -14.894 -6.192  -3.805  H1F  DR6 161 
DR6 H2F  H2F  H 0 1 N N N ?      ?      ?      -14.169 -4.836  -4.720  H2F  DR6 162 
DR6 H1H  H1H  H 0 1 N N N ?      ?      ?      -16.199 -4.494  -5.807  H1H  DR6 163 
DR6 H2H  H2H  H 0 1 N N N ?      ?      ?      -16.907 -5.857  -4.890  H2H  DR6 164 
DR6 H1I  H1I  H 0 1 N N N ?      ?      ?      -18.712 -4.278  -5.659  H1I  DR6 165 
DR6 H2I  H2I  H 0 1 N N N ?      ?      ?      -17.901 -2.958  -4.763  H2I  DR6 166 
DR6 H1K  H1K  H 0 1 N N N ?      ?      ?      -19.800 -2.698  -3.442  H1K  DR6 167 
DR6 H2K  H2K  H 0 1 N N N ?      ?      ?      -20.600 -4.014  -4.352  H2K  DR6 168 
DR6 H1L  H1L  H 0 1 N N N ?      ?      ?      -21.631 -3.768  -2.067  H1L  DR6 169 
DR6 H2L  H2L  H 0 1 N N N ?      ?      ?      -20.023 -4.069  -1.340  H2L  DR6 170 
DR6 H1N  H1N  H 0 1 N N N ?      ?      ?      -20.866 -5.962  -0.280  H1N  DR6 171 
DR6 H2N  H2N  H 0 1 N N N ?      ?      ?      -22.468 -5.643  -1.009  H2N  DR6 172 
DR6 H1O  H1O  H 0 1 N N N ?      ?      ?      -22.233 -8.082  -0.424  H1O  DR6 173 
DR6 H2O  H2O  H 0 1 N N N ?      ?      ?      -20.799 -8.171  -1.490  H2O  DR6 174 
DR6 H1Q  H1Q  H 0 1 N N N ?      ?      ?      -21.886 -9.750  -2.810  H1Q  DR6 175 
DR6 H2Q  H2Q  H 0 1 N N N ?      ?      ?      -23.310 -9.655  -1.731  H2Q  DR6 176 
DR6 H1R  H1R  H 0 1 N N N ?      ?      ?      -23.987 -10.470 -4.016  H1R  DR6 177 
DR6 H2R  H2R  H 0 1 N N N ?      ?      ?      -23.329 -8.962  -4.718  H2R  DR6 178 
DR6 H1T  H1T  H 0 1 N N N ?      ?      ?      -25.447 -8.421  -5.520  H1T  DR6 179 
DR6 H2T  H2T  H 0 1 N N N ?      ?      ?      -26.087 -9.937  -4.818  H2T  DR6 180 
DR6 H1U  H1U  H 0 1 N N N ?      ?      ?      -27.931 -8.242  -5.092  H1U  DR6 181 
DR6 H2U  H2U  H 0 1 N N N ?      ?      ?      -27.017 -7.119  -4.041  H2U  DR6 182 
DR6 H1W  H1W  H 0 1 N N N ?      ?      ?      -28.777 -7.122  -2.519  H1W  DR6 183 
DR6 H2W  H2W  H 0 1 N N N ?      ?      ?      -29.682 -8.240  -3.584  H2W  DR6 184 
DR6 H1X  H1X  H 0 1 N N N ?      ?      ?      -30.487 -8.440  -1.206  H1X  DR6 185 
DR6 H2X  H2X  H 0 1 N N N ?      ?      ?      -28.824 -8.873  -0.708  H2X  DR6 186 
DR6 H1Z  H1Z  H 0 1 N N N ?      ?      ?      -29.601 -10.922 0.050   H1Z  DR6 187 
DR6 H2Z  H2Z  H 0 1 N N N ?      ?      ?      -31.261 -10.497 -0.463  H2Z  DR6 188 
DR6 H4A  H4A  H 0 1 N N N ?      ?      ?      -30.980 -12.998 -0.366  H4A  DR6 189 
DR6 H5A  H5A  H 0 1 N N N ?      ?      ?      -29.646 -12.867 -1.550  H5A  DR6 190 
DR6 HC4  HC4  H 0 1 N N N ?      ?      ?      -30.824 -14.178 -3.045  HC4  DR6 191 
DR6 HC5  HC5  H 0 1 N N N ?      ?      ?      -32.164 -14.325 -1.868  HC5  DR6 192 
DR6 H4D  H4D  H 0 1 N N N ?      ?      ?      -33.004 -14.699 -4.213  H4D  DR6 193 
DR6 H5D  H5D  H 0 1 N N N ?      ?      ?      -32.413 -13.069 -4.655  H5D  DR6 194 
DR6 H3F  H3F  H 0 1 N N N ?      ?      ?      -34.565 -12.416 -5.183  H3F  DR6 195 
DR6 H4F  H4F  H 0 1 N N N ?      ?      ?      -35.171 -14.043 -4.752  H4F  DR6 196 
DR6 H3G  H3G  H 0 1 N N N ?      ?      ?      -37.014 -12.337 -4.565  H3G  DR6 197 
DR6 H4G  H4G  H 0 1 N N N ?      ?      ?      -36.024 -11.438 -3.377  H4G  DR6 198 
DR6 H3I  H3I  H 0 1 N N N ?      ?      ?      -37.656 -11.735 -1.769  H3I  DR6 199 
DR6 H4I  H4I  H 0 1 N N N ?      ?      ?      -38.662 -12.630 -2.947  H4I  DR6 200 
DR6 H3J  H3J  H 0 1 N N N ?      ?      ?      -39.277 -13.276 -0.592  H3J  DR6 201 
DR6 H4J  H4J  H 0 1 N N N ?      ?      ?      -37.586 -13.797 -0.323  H4J  DR6 202 
DR6 H3L  H3L  H 0 1 N N N ?      ?      ?      -38.300 -15.955 0.088   H3L  DR6 203 
DR6 H4L  H4L  H 0 1 N N N ?      ?      ?      -39.997 -15.449 -0.170  H4L  DR6 204 
DR6 H3M  H3M  H 0 1 N N N ?      ?      ?      -39.741 -17.921 -0.581  H3M  DR6 205 
DR6 H4M  H4M  H 0 1 N N N ?      ?      ?      -38.525 -17.557 -1.843  H4M  DR6 206 
DR6 H3O  H3O  H 0 1 N N N ?      ?      ?      -39.859 -18.563 -3.439  H3O  DR6 207 
DR6 H4O  H4O  H 0 1 N N N ?      ?      ?      -41.081 -18.941 -2.188  H4O  DR6 208 
DR6 H3P  H3P  H 0 1 N N N ?      ?      ?      -42.148 -18.863 -4.468  H3P  DR6 209 
DR6 H4P  H4P  H 0 1 N N N ?      ?      ?      -41.581 -17.175 -4.645  H4P  DR6 210 
DR6 H3R  H3R  H 0 1 N N N ?      ?      ?      -43.766 -16.445 -4.826  H3R  DR6 211 
DR6 H4R  H4R  H 0 1 N N N ?      ?      ?      -44.349 -18.129 -4.658  H4R  DR6 212 
DR6 H3S  H3S  H 0 1 N N N ?      ?      ?      -46.143 -16.501 -3.969  H3S  DR6 213 
DR6 H4S  H4S  H 0 1 N N N ?      ?      ?      -45.031 -15.841 -2.733  H4S  DR6 214 
DR6 H3U  H3U  H 0 1 N N N ?      ?      ?      -46.504 -16.451 -1.061  H3U  DR6 215 
DR6 H4U  H4U  H 0 1 N N N ?      ?      ?      -47.630 -17.109 -2.285  H4U  DR6 216 
DR6 H3V  H3V  H 0 1 N N N ?      ?      ?      -48.023 -18.198 -0.049  H3V  DR6 217 
DR6 H4V  H4V  H 0 1 N N N ?      ?      ?      -46.321 -18.751 -0.050  H4V  DR6 218 
DR6 H3X  H3X  H 0 1 N N N ?      ?      ?      -47.020 -20.953 0.007   H3X  DR6 219 
DR6 H3Y  H3Y  H 0 1 N N N ?      ?      ?      -48.727 -20.416 0.017   H3Y  DR6 220 
DR6 HCY1 1HCY H 0 0 N N N ?      ?      ?      -48.544 -22.761 -0.883  HCY1 DR6 221 
DR6 HCY2 2HCY H 0 0 N N N ?      ?      ?      -47.452 -22.155 -2.164  HCY2 DR6 222 
DR6 H6A  H6A  H 0 1 N N N ?      ?      ?      -48.947 -22.844 -3.786  H6A  DR6 223 
DR6 H6B  H6B  H 0 1 N N N ?      ?      ?      -50.047 -23.462 -2.517  H6B  DR6 224 
DR6 HDA1 HDA1 H 0 0 N N N ?      ?      ?      -51.328 -22.954 -4.626  HDA1 DR6 225 
DR6 HDA2 HDA2 H 0 0 N N N ?      ?      ?      -50.759 -21.260 -4.530  HDA2 DR6 226 
DR6 HDB1 HDB1 H 0 0 N N N ?      ?      ?      -52.941 -20.522 -4.355  HDB1 DR6 227 
DR6 HDB2 HDB2 H 0 0 N N N ?      ?      ?      -53.527 -22.209 -4.457  HDB2 DR6 228 
DR6 HDC1 HDC1 H 0 0 N N N ?      ?      ?      -55.225 -20.754 -3.298  HDC1 DR6 229 
DR6 HDC2 HDC2 H 0 0 N N N ?      ?      ?      -53.990 -20.337 -2.072  HDC2 DR6 230 
DR6 HDD1 HDD1 H 0 0 N N N ?      ?      ?      -55.302 -21.266 -0.412  HDD1 DR6 231 
DR6 HDD2 HDD2 H 0 0 N N N ?      ?      ?      -56.550 -21.683 -1.624  HDD2 DR6 232 
DR6 HZH1 HZH1 H 0 0 N N N ?      ?      ?      -56.739 -23.184 0.389   HZH1 DR6 233 
DR6 HZH2 HZH2 H 0 0 N N N ?      ?      ?      -55.053 -23.716 0.116   HZH2 DR6 234 
DR6 HDE1 HDE1 H 0 0 N N N ?      ?      ?      -55.772 -25.892 -0.182  HDE1 DR6 235 
DR6 HDE2 HDE2 H 0 0 N N N ?      ?      ?      -57.463 -25.377 0.097   HDE2 DR6 236 
DR6 HDF1 HDF1 H 0 0 N N N ?      ?      ?      -58.086 -26.177 -2.193  HDF1 DR6 237 
DR6 HDF2 HDF2 H 0 0 N N N ?      ?      ?      -57.360 -27.510 -1.245  HDF2 DR6 238 
DR6 HDG1 HDG1 H 0 0 N N N ?      ?      ?      -56.752 -28.587 -3.197  HDG1 DR6 239 
DR6 HDG2 HDG2 H 0 0 N N N ?      ?      ?      -57.480 -27.266 -4.159  HDG2 DR6 240 
DR6 HDH1 HDH1 H 0 0 N N N ?      ?      ?      -55.719 -28.468 -5.500  HDH1 DR6 241 
DR6 HDH2 HDH2 H 0 0 N N N ?      ?      ?      -54.519 -28.061 -4.238  HDH2 DR6 242 
DR6 HDI1 HDI1 H 0 0 N N N ?      ?      ?      -53.282 -26.863 -5.778  HDI1 DR6 243 
DR6 HDI2 HDI2 H 0 0 N N N ?      ?      ?      -54.470 -27.267 -7.054  HDI2 DR6 244 
DR6 HDJ1 HDJ1 H 0 0 N N N ?      ?      ?      -53.218 -25.164 -7.648  HDJ1 DR6 245 
DR6 HDJ2 HDJ2 H 0 0 N N N ?      ?      ?      -53.798 -24.422 -6.127  HDJ2 DR6 246 
DR6 HDK1 HDK1 H 0 0 N N N ?      ?      ?      -55.090 -24.925 -8.500  HDK1 DR6 247 
# 
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 
DR6 CAA CAT  SING N N 1   
DR6 CAA HA1  SING N N 2   
DR6 CAA HA2  SING N N 3   
DR6 CAA HA3  SING N N 4   
DR6 CAT CAS  SING N N 5   
DR6 CAT CAZ  SING N N 6   
DR6 CAT CAU  SING N N 7   
DR6 CAS H1S  SING N N 8   
DR6 CAS H2S  SING N N 9   
DR6 CAS H3SA SING N N 10  
DR6 CAZ H1ZA SING N N 11  
DR6 CAZ H2ZA SING N N 12  
DR6 CAZ H3Z  SING N N 13  
DR6 CAU CAV  SING N N 14  
DR6 CAU H1UA SING N N 15  
DR6 CAU H2UA SING N N 16  
DR6 CAV CAB  SING N N 17  
DR6 CAV CBA  SING N N 18  
DR6 CAV CAW  SING N N 19  
DR6 CAB H1B  SING N N 20  
DR6 CAB H2B  SING N N 21  
DR6 CAB H3B  SING N N 22  
DR6 CBA HB1  SING N N 23  
DR6 CBA HB2  SING N N 24  
DR6 CBA HB3  SING N N 25  
DR6 CAW CAX  DOUB Y N 26  
DR6 CAW CAC  SING Y N 27  
DR6 CAX CAY  SING Y N 28  
DR6 CAX H1XA SING N N 29  
DR6 CAY CAE  DOUB Y N 30  
DR6 CAY H1Y  SING N N 31  
DR6 CAC CAD  DOUB Y N 32  
DR6 CAC H1C  SING N N 33  
DR6 CAD CAE  SING Y N 34  
DR6 CAD H1D  SING N N 35  
DR6 CAE OAF  SING N N 36  
DR6 OAF CAG  SING N N 37  
DR6 CAG CAH  SING N N 38  
DR6 CAG H1G  SING N N 39  
DR6 CAG H2G  SING N N 40  
DR6 CAH OAI  SING N N 41  
DR6 CAH H1   SING N N 42  
DR6 CAH H2   SING N N 43  
DR6 OAI CAJ  SING N N 44  
DR6 CAJ CAK  SING N N 45  
DR6 CAJ H1J  SING N N 46  
DR6 CAJ H2J  SING N N 47  
DR6 CAK OAL  SING N N 48  
DR6 CAK HK   SING N N 49  
DR6 CAK H2KA SING N N 50  
DR6 OAL CAM  SING N N 51  
DR6 CAM CAN  SING N N 52  
DR6 CAM H1M  SING N N 53  
DR6 CAM H2M  SING N N 54  
DR6 CAN OAO  SING N N 55  
DR6 CAN H1NA SING N N 56  
DR6 CAN H2NA SING N N 57  
DR6 OAO CAP  SING N N 58  
DR6 CAP CAQ  SING N N 59  
DR6 CAP H1P  SING N N 60  
DR6 CAP H2P  SING N N 61  
DR6 CAQ OAR  SING N N 62  
DR6 CAQ H1QA SING N N 63  
DR6 CAQ H2QA SING N N 64  
DR6 OAR CA1  SING N N 65  
DR6 CA1 CA2  SING N N 66  
DR6 CA1 H11  SING N N 67  
DR6 CA1 H12  SING N N 68  
DR6 CA2 OA3  SING N N 69  
DR6 CA2 H21  SING N N 70  
DR6 CA2 H22  SING N N 71  
DR6 OA3 CA4  SING N N 72  
DR6 CA4 CA5  SING N N 73  
DR6 CA4 H14  SING N N 74  
DR6 CA4 H24  SING N N 75  
DR6 CA5 OA6  SING N N 76  
DR6 CA5 H15  SING N N 77  
DR6 CA5 H25  SING N N 78  
DR6 OA6 CA7  SING N N 79  
DR6 CA7 CA8  SING N N 80  
DR6 CA7 H17  SING N N 81  
DR6 CA7 H27  SING N N 82  
DR6 CA8 OBA  SING N N 83  
DR6 CA8 H18  SING N N 84  
DR6 CA8 H28  SING N N 85  
DR6 OBA CBB  SING N N 86  
DR6 CBB CBC  SING N N 87  
DR6 CBB HAB  SING N N 88  
DR6 CBB HBB  SING N N 89  
DR6 CBC OBD  SING N N 90  
DR6 CBC HAC  SING N N 91  
DR6 CBC HBC  SING N N 92  
DR6 OBD CBE  SING N N 93  
DR6 CBE CBF  SING N N 94  
DR6 CBE H1E  SING N N 95  
DR6 CBE H2E  SING N N 96  
DR6 CBF OBG  SING N N 97  
DR6 CBF H1F  SING N N 98  
DR6 CBF H2F  SING N N 99  
DR6 OBG CBH  SING N N 100 
DR6 CBH CBI  SING N N 101 
DR6 CBH H1H  SING N N 102 
DR6 CBH H2H  SING N N 103 
DR6 CBI OBJ  SING N N 104 
DR6 CBI H1I  SING N N 105 
DR6 CBI H2I  SING N N 106 
DR6 OBJ CBK  SING N N 107 
DR6 CBK CBL  SING N N 108 
DR6 CBK H1K  SING N N 109 
DR6 CBK H2K  SING N N 110 
DR6 CBL OBM  SING N N 111 
DR6 CBL H1L  SING N N 112 
DR6 CBL H2L  SING N N 113 
DR6 OBM CBN  SING N N 114 
DR6 CBN CBO  SING N N 115 
DR6 CBN H1N  SING N N 116 
DR6 CBN H2N  SING N N 117 
DR6 CBO OBP  SING N N 118 
DR6 CBO H1O  SING N N 119 
DR6 CBO H2O  SING N N 120 
DR6 OBP CBQ  SING N N 121 
DR6 CBQ CBR  SING N N 122 
DR6 CBQ H1Q  SING N N 123 
DR6 CBQ H2Q  SING N N 124 
DR6 CBR OBS  SING N N 125 
DR6 CBR H1R  SING N N 126 
DR6 CBR H2R  SING N N 127 
DR6 OBS CBT  SING N N 128 
DR6 CBT CBU  SING N N 129 
DR6 CBT H1T  SING N N 130 
DR6 CBT H2T  SING N N 131 
DR6 CBU OBV  SING N N 132 
DR6 CBU H1U  SING N N 133 
DR6 CBU H2U  SING N N 134 
DR6 OBV CBW  SING N N 135 
DR6 CBW CBX  SING N N 136 
DR6 CBW H1W  SING N N 137 
DR6 CBW H2W  SING N N 138 
DR6 CBX OBY  SING N N 139 
DR6 CBX H1X  SING N N 140 
DR6 CBX H2X  SING N N 141 
DR6 OBY CBZ  SING N N 142 
DR6 CBZ CCA  SING N N 143 
DR6 CBZ H1Z  SING N N 144 
DR6 CBZ H2Z  SING N N 145 
DR6 CCA OCB  SING N N 146 
DR6 CCA H4A  SING N N 147 
DR6 CCA H5A  SING N N 148 
DR6 OCB CCC  SING N N 149 
DR6 CCC CCD  SING N N 150 
DR6 CCC HC4  SING N N 151 
DR6 CCC HC5  SING N N 152 
DR6 CCD OCE  SING N N 153 
DR6 CCD H4D  SING N N 154 
DR6 CCD H5D  SING N N 155 
DR6 OCE CCF  SING N N 156 
DR6 CCF CCG  SING N N 157 
DR6 CCF H3F  SING N N 158 
DR6 CCF H4F  SING N N 159 
DR6 CCG OCH  SING N N 160 
DR6 CCG H3G  SING N N 161 
DR6 CCG H4G  SING N N 162 
DR6 OCH CCI  SING N N 163 
DR6 CCI CCJ  SING N N 164 
DR6 CCI H3I  SING N N 165 
DR6 CCI H4I  SING N N 166 
DR6 CCJ OCK  SING N N 167 
DR6 CCJ H3J  SING N N 168 
DR6 CCJ H4J  SING N N 169 
DR6 OCK CCL  SING N N 170 
DR6 CCL CCM  SING N N 171 
DR6 CCL H3L  SING N N 172 
DR6 CCL H4L  SING N N 173 
DR6 CCM OCN  SING N N 174 
DR6 CCM H3M  SING N N 175 
DR6 CCM H4M  SING N N 176 
DR6 OCN CCO  SING N N 177 
DR6 CCO CCP  SING N N 178 
DR6 CCO H3O  SING N N 179 
DR6 CCO H4O  SING N N 180 
DR6 CCP OCQ  SING N N 181 
DR6 CCP H3P  SING N N 182 
DR6 CCP H4P  SING N N 183 
DR6 OCQ CCR  SING N N 184 
DR6 CCR CCS  SING N N 185 
DR6 CCR H3R  SING N N 186 
DR6 CCR H4R  SING N N 187 
DR6 CCS OCT  SING N N 188 
DR6 CCS H3S  SING N N 189 
DR6 CCS H4S  SING N N 190 
DR6 OCT CCU  SING N N 191 
DR6 CCU CCV  SING N N 192 
DR6 CCU H3U  SING N N 193 
DR6 CCU H4U  SING N N 194 
DR6 CCV OCW  SING N N 195 
DR6 CCV H3V  SING N N 196 
DR6 CCV H4V  SING N N 197 
DR6 OCW CCX  SING N N 198 
DR6 CCX CCY  SING N N 199 
DR6 CCX H3X  SING N N 200 
DR6 CCX H3Y  SING N N 201 
DR6 CCY OCZ  SING N N 202 
DR6 CCY HCY1 SING N N 203 
DR6 CCY HCY2 SING N N 204 
DR6 OCZ CDA  SING N N 205 
DR6 CDA CDB  SING N N 206 
DR6 CDA H6A  SING N N 207 
DR6 CDA H6B  SING N N 208 
DR6 CDB ODC  SING N N 209 
DR6 CDB HDA1 SING N N 210 
DR6 CDB HDA2 SING N N 211 
DR6 ODC CDD  SING N N 212 
DR6 CDD CDE  SING N N 213 
DR6 CDD HDB1 SING N N 214 
DR6 CDD HDB2 SING N N 215 
DR6 CDE ODF  SING N N 216 
DR6 CDE HDC1 SING N N 217 
DR6 CDE HDC2 SING N N 218 
DR6 ODF CDG  SING N N 219 
DR6 CDG CDH  SING N N 220 
DR6 CDG HDD1 SING N N 221 
DR6 CDG HDD2 SING N N 222 
DR6 CDH ODI  SING N N 223 
DR6 CDH HZH1 SING N N 224 
DR6 CDH HZH2 SING N N 225 
DR6 ODI CDJ  SING N N 226 
DR6 CDJ CDK  SING N N 227 
DR6 CDJ HDE1 SING N N 228 
DR6 CDJ HDE2 SING N N 229 
DR6 CDK ODL  SING N N 230 
DR6 CDK HDF1 SING N N 231 
DR6 CDK HDF2 SING N N 232 
DR6 ODL CDM  SING N N 233 
DR6 CDM CDN  SING N N 234 
DR6 CDM HDG1 SING N N 235 
DR6 CDM HDG2 SING N N 236 
DR6 CDN ODO  SING N N 237 
DR6 CDN HDH1 SING N N 238 
DR6 CDN HDH2 SING N N 239 
DR6 ODO CDP  SING N N 240 
DR6 CDP CDQ  SING N N 241 
DR6 CDP HDI1 SING N N 242 
DR6 CDP HDI2 SING N N 243 
DR6 CDQ ODR  SING N N 244 
DR6 CDQ HDJ1 SING N N 245 
DR6 CDQ HDJ2 SING N N 246 
DR6 ODR HDK1 SING N N 247 
# 
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 
DR6 SMILES           ACDLabs              10.04 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C 
DR6 InChI            InChI                1.02b 
;InChI=1/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3
;
DR6 InChIKey         InChI                1.02b WEGJDERSZWOWIB-UHFFFAOYAU 
DR6 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 
DR6 SMILES           CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 
DR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 
DR6 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 
# 
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 
DR6 "SYSTEMATIC NAME" ACDLabs              10.04 89-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-nonacosaoxanonaoctacontan-1-ol 
DR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
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