#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DLC     DLC      "(3R,5S)-5-{(2R,3R)-3-[(1R,2S,3Z)-3-{(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-1,2-dimethylcyclohexyl]-2-methylbutyl}-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one"     NON-POLYMER     91     40     .     
#
data_comp_DLC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DLC     O3      O       O       0       -13.704     -21.637     -11.302     
DLC     C24     C       CR5     0       -13.249     -21.370     -10.189     
DLC     C23     C       CT      0       -12.074     -22.078     -9.520      
DLC     O4      O       OH1     0       -12.400     -23.420     -9.138      
DLC     C37     C       CH3     0       -10.896     -22.151     -10.482     
DLC     C22     C       CH2     0       -11.789     -21.211     -8.283      
DLC     C21     C       CH1     0       -13.084     -20.431     -8.031      
DLC     N       N       NR5     0       -13.684     -20.406     -9.368      
DLC     C25     C       CH2     0       -14.679     -19.410     -9.743      
DLC     C26     C       CH2     0       -14.114     -18.311     -10.637     
DLC     C29     C       CR6     0       -12.946     -17.601     -10.002     
DLC     C34     C       CR16    0       -13.146     -16.664     -8.989      
DLC     C33     C       CR16    0       -12.066     -16.014     -8.397      
DLC     C32     C       CR16    0       -10.774     -16.296     -8.806      
DLC     C31     C       CR16    0       -10.560     -17.228     -9.807      
DLC     C30     C       CR16    0       -11.639     -17.879     -10.399     
DLC     C20     C       CH2     0       -14.023     -21.041     -6.988      
DLC     C19     C       CH1     0       -14.048     -20.401     -5.565      
DLC     C36     C       CH3     0       -12.632     -20.620     -5.009      
DLC     C9      C       CH1     0       -14.751     -18.995     -5.498      
DLC     C3      C       CT      0       -14.476     -17.938     -4.351      
DLC     C35     C       CH3     0       -14.832     -18.604     -3.009      
DLC     C2      C       CH1     0       -15.344     -16.600     -4.473      
DLC     C7      C       CH3     0       -15.331     -15.978     -5.877      
DLC     C8      C       CH3     0       -16.265     -19.273     -5.656      
DLC     C4      C       CH2     0       -12.986     -17.498     -4.282      
DLC     C5      C       CH2     0       -12.642     -16.311     -3.369      
DLC     C6      C       CH2     0       -13.566     -15.103     -3.473      
DLC     C1      C       CR6     0       -15.016     -15.523     -3.427      
DLC     C10     C       C1      0       -15.986     -14.991     -2.609      
DLC     C11     C       C1      0       -15.824     -14.206     -1.522      
DLC     C12     C       CR6     0       -16.674     -14.115     -0.358      
DLC     C17     C       CR6     0       -17.551     -15.177     0.155       
DLC     C18     C       C2      0       -17.217     -16.457     0.059       
DLC     C16     C       CH1     0       -18.880     -14.788     0.766       
DLC     O1      O       OH1     0       -19.454     -15.829     1.562       
DLC     C15     C       CH2     0       -18.791     -13.523     1.616       
DLC     C14     C       CH1     0       -18.056     -12.394     0.905       
DLC     O2      O       OH1     0       -18.805     -11.978     -0.233      
DLC     C13     C       CH2     0       -16.668     -12.850     0.472       
DLC     H1      H       H       0       -13.065     -23.430     -8.617      
DLC     H2      H       H       0       -10.103     -22.430     -9.998      
DLC     H3      H       H       0       -10.743     -21.278     -10.877     
DLC     H4      H       H       0       -11.092     -22.794     -11.182     
DLC     H5      H       H       0       -11.045     -20.594     -8.457      
DLC     H6      H       H       0       -11.557     -21.772     -7.512      
DLC     H7      H       H       0       -12.853     -19.497     -7.762      
DLC     H8      H       H       0       -15.040     -19.007     -8.932      
DLC     H9      H       H       0       -15.410     -19.856     -10.208     
DLC     H10     H       H       0       -14.819     -17.665     -10.826     
DLC     H11     H       H       0       -13.834     -18.704     -11.484     
DLC     H12     H       H       0       -14.024     -16.466     -8.705      
DLC     H13     H       H       0       -12.216     -15.379     -7.715      
DLC     H14     H       H       0       -10.043     -15.855     -8.405      
DLC     H15     H       H       0       -9.681      -17.423     -10.089     
DLC     H16     H       H       0       -11.485     -18.513     -11.081     
DLC     H17     H       H       0       -13.792     -21.986     -6.881      
DLC     H18     H       H       0       -14.924     -21.031     -7.352      
DLC     H19     H       H       0       -14.618     -21.002     -5.022      
DLC     H20     H       H       0       -12.638     -20.502     -4.046      
DLC     H21     H       H       0       -12.019     -19.981     -5.413      
DLC     H22     H       H       0       -12.326     -21.522     -5.206      
DLC     H23     H       H       0       -14.478     -18.573     -6.346      
DLC     H24     H       H       0       -14.443     -19.488     -2.963      
DLC     H25     H       H       0       -15.795     -18.680     -2.920      
DLC     H26     H       H       0       -14.494     -18.079     -2.269      
DLC     H27     H       H       0       -16.273     -16.867     -4.294      
DLC     H28     H       H       0       -15.582     -15.040     -5.827      
DLC     H29     H       H       0       -15.962     -16.439     -6.448      
DLC     H30     H       H       0       -14.443     -16.048     -6.263      
DLC     H31     H       H       0       -16.762     -18.457     -5.779      
DLC     H32     H       H       0       -16.602     -19.733     -4.870      
DLC     H33     H       H       0       -16.429     -19.827     -6.429      
DLC     H34     H       H       0       -12.681     -17.294     -5.190      
DLC     H35     H       H       0       -12.455     -18.244     -3.956      
DLC     H36     H       H       0       -11.730     -16.018     -3.576      
DLC     H37     H       H       0       -12.641     -16.622     -2.440      
DLC     H38     H       H       0       -13.385     -14.632     -4.314      
DLC     H39     H       H       0       -13.360     -14.489     -2.739      
DLC     H40     H       H       0       -16.876     -15.187     -2.838      
DLC     H41     H       H       0       -15.095     -13.619     -1.529      
DLC     H42     H       H       0       -17.844     -17.090     -0.258      
DLC     H43     H       H       0       -16.351     -16.743     0.307       
DLC     H44     H       H       0       -19.511     -14.613     0.023       
DLC     H45     H       H       0       -20.277     -15.678     1.661       
DLC     H46     H       H       0       -18.327     -13.733     2.456       
DLC     H47     H       H       0       -19.700     -13.224     1.842       
DLC     H48     H       H       0       -17.968     -11.628     1.524       
DLC     H49     H       H       0       -18.479     -11.259     -0.524      
DLC     H50     H       H       0       -16.252     -12.138     -0.039      
DLC     H51     H       H       0       -16.128     -12.998     1.264       
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
DLC          O3         C24      DOUBLE       n     1.231   0.013
DLC         C24         C23      SINGLE       n     1.525   0.011
DLC         C24           N      SINGLE       n     1.330   0.020
DLC         C23          O4      SINGLE       n     1.431   0.012
DLC         C23         C37      SINGLE       n     1.521   0.010
DLC         C23         C22      SINGLE       n     1.536   0.010
DLC         C22         C21      SINGLE       n     1.529   0.012
DLC         C21           N      SINGLE       n     1.464   0.011
DLC         C21         C20      SINGLE       n     1.524   0.011
DLC           N         C25      SINGLE       n     1.454   0.010
DLC         C25         C26      SINGLE       n     1.522   0.014
DLC         C26         C29      SINGLE       n     1.506   0.010
DLC         C29         C34      DOUBLE       y     1.385   0.011
DLC         C29         C30      SINGLE       y     1.385   0.011
DLC         C34         C33      SINGLE       y     1.386   0.010
DLC         C33         C32      DOUBLE       y     1.374   0.013
DLC         C32         C31      SINGLE       y     1.376   0.012
DLC         C31         C30      DOUBLE       y     1.386   0.010
DLC         C20         C19      SINGLE       n     1.533   0.014
DLC         C19         C36      SINGLE       n     1.521   0.015
DLC         C19          C9      SINGLE       n     1.545   0.010
DLC          C9          C3      SINGLE       n     1.536   0.012
DLC          C9          C8      SINGLE       n     1.527   0.011
DLC          C3         C35      SINGLE       n     1.531   0.010
DLC          C3          C2      SINGLE       n     1.560   0.014
DLC          C3          C4      SINGLE       n     1.539   0.011
DLC          C2          C7      SINGLE       n     1.528   0.010
DLC          C2          C1      SINGLE       n     1.521   0.014
DLC          C4          C5      SINGLE       n     1.508   0.020
DLC          C5          C6      SINGLE       n     1.524   0.014
DLC          C6          C1      SINGLE       n     1.503   0.013
DLC          C1         C10      DOUBLE       n     1.342   0.020
DLC         C10         C11      SINGLE       n     1.335   0.020
DLC         C11         C12      DOUBLE       n     1.432   0.020
DLC         C12         C17      SINGLE       n     1.446   0.020
DLC         C12         C13      SINGLE       n     1.507   0.012
DLC         C17         C18      DOUBLE       n     1.323   0.011
DLC         C17         C16      SINGLE       n     1.505   0.010
DLC         C16          O1      SINGLE       n     1.427   0.013
DLC         C16         C15      SINGLE       n     1.520   0.013
DLC         C15         C14      SINGLE       n     1.519   0.013
DLC         C14          O2      SINGLE       n     1.425   0.010
DLC         C14         C13      SINGLE       n     1.518   0.013
DLC          O4          H1      SINGLE       n     0.844   0.020
DLC         C37          H2      SINGLE       n     0.970   0.017
DLC         C37          H3      SINGLE       n     0.970   0.017
DLC         C37          H4      SINGLE       n     0.970   0.017
DLC         C22          H5      SINGLE       n     0.981   0.019
DLC         C22          H6      SINGLE       n     0.981   0.019
DLC         C21          H7      SINGLE       n     1.000   0.010
DLC         C25          H8      SINGLE       n     0.975   0.012
DLC         C25          H9      SINGLE       n     0.975   0.012
DLC         C26         H10      SINGLE       n     0.975   0.010
DLC         C26         H11      SINGLE       n     0.975   0.010
DLC         C34         H12      SINGLE       n     0.944   0.017
DLC         C33         H13      SINGLE       n     0.944   0.018
DLC         C32         H14      SINGLE       n     0.944   0.016
DLC         C31         H15      SINGLE       n     0.944   0.018
DLC         C30         H16      SINGLE       n     0.944   0.017
DLC         C20         H17      SINGLE       n     0.979   0.015
DLC         C20         H18      SINGLE       n     0.979   0.015
DLC         C19         H19      SINGLE       n     0.989   0.016
DLC         C36         H20      SINGLE       n     0.973   0.015
DLC         C36         H21      SINGLE       n     0.973   0.015
DLC         C36         H22      SINGLE       n     0.973   0.015
DLC          C9         H23      SINGLE       n     0.989   0.015
DLC         C35         H24      SINGLE       n     0.971   0.017
DLC         C35         H25      SINGLE       n     0.971   0.017
DLC         C35         H26      SINGLE       n     0.971   0.017
DLC          C2         H27      SINGLE       n     0.989   0.020
DLC          C7         H28      SINGLE       n     0.971   0.017
DLC          C7         H29      SINGLE       n     0.971   0.017
DLC          C7         H30      SINGLE       n     0.971   0.017
DLC          C8         H31      SINGLE       n     0.973   0.015
DLC          C8         H32      SINGLE       n     0.973   0.015
DLC          C8         H33      SINGLE       n     0.973   0.015
DLC          C4         H34      SINGLE       n     0.980   0.012
DLC          C4         H35      SINGLE       n     0.980   0.012
DLC          C5         H36      SINGLE       n     0.980   0.011
DLC          C5         H37      SINGLE       n     0.980   0.011
DLC          C6         H38      SINGLE       n     0.981   0.010
DLC          C6         H39      SINGLE       n     0.981   0.010
DLC         C10         H40      SINGLE       n     0.940   0.012
DLC         C11         H41      SINGLE       n     0.938   0.015
DLC         C18         H42      SINGLE       n     0.946   0.020
DLC         C18         H43      SINGLE       n     0.946   0.020
DLC         C16         H44      SINGLE       n     0.991   0.020
DLC          O1         H45      SINGLE       n     0.843   0.020
DLC         C15         H46      SINGLE       n     0.983   0.016
DLC         C15         H47      SINGLE       n     0.983   0.016
DLC         C14         H48      SINGLE       n     0.989   0.010
DLC          O2         H49      SINGLE       n     0.841   0.020
DLC         C13         H50      SINGLE       n     0.970   0.010
DLC         C13         H51      SINGLE       n     0.970   0.010
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DLC          O3         C24         C23     125.752    1.50
DLC          O3         C24           N     125.634    1.50
DLC         C23         C24           N     108.614    1.71
DLC         C24         C23          O4     112.259    1.50
DLC         C24         C23         C37     111.539    2.78
DLC         C24         C23         C22     104.009    1.83
DLC          O4         C23         C37     109.976    2.48
DLC          O4         C23         C22     111.081    2.33
DLC         C37         C23         C22     113.745    2.48
DLC         C23          O4          H1     109.108    3.00
DLC         C23         C37          H2     109.366    1.50
DLC         C23         C37          H3     109.366    1.50
DLC         C23         C37          H4     109.366    1.50
DLC          H2         C37          H3     109.473    1.50
DLC          H2         C37          H4     109.473    1.50
DLC          H3         C37          H4     109.473    1.50
DLC         C23         C22         C21     104.443    2.26
DLC         C23         C22          H5     110.576    1.50
DLC         C23         C22          H6     110.576    1.50
DLC         C21         C22          H5     110.817    1.50
DLC         C21         C22          H6     110.817    1.50
DLC          H5         C22          H6     108.877    1.50
DLC         C22         C21           N     102.354    1.84
DLC         C22         C21         C20     114.314    1.50
DLC         C22         C21          H7     109.529    1.50
DLC           N         C21         C20     112.634    1.50
DLC           N         C21          H7     109.231    1.50
DLC         C20         C21          H7     109.564    1.50
DLC         C24           N         C21     114.409    1.50
DLC         C24           N         C25     123.105    1.50
DLC         C21           N         C25     122.486    1.87
DLC           N         C25         C26     112.576    1.50
DLC           N         C25          H8     108.795    1.50
DLC           N         C25          H9     108.795    1.50
DLC         C26         C25          H8     109.217    1.50
DLC         C26         C25          H9     109.217    1.50
DLC          H8         C25          H9     108.146    1.50
DLC         C25         C26         C29     112.047    1.50
DLC         C25         C26         H10     109.044    1.50
DLC         C25         C26         H11     109.044    1.50
DLC         C29         C26         H10     109.323    1.50
DLC         C29         C26         H11     109.323    1.50
DLC         H10         C26         H11     107.914    1.50
DLC         C26         C29         C34     120.970    1.50
DLC         C26         C29         C30     120.970    1.50
DLC         C34         C29         C30     118.060    1.50
DLC         C29         C34         C33     120.624    1.50
DLC         C29         C34         H12     119.591    1.50
DLC         C33         C34         H12     119.786    1.50
DLC         C34         C33         C32     120.325    1.50
DLC         C34         C33         H13     119.792    1.50
DLC         C32         C33         H13     119.883    1.50
DLC         C33         C32         C31     120.043    1.50
DLC         C33         C32         H14     119.979    1.50
DLC         C31         C32         H14     119.979    1.50
DLC         C32         C31         C30     120.325    1.50
DLC         C32         C31         H15     119.883    1.50
DLC         C30         C31         H15     119.792    1.50
DLC         C29         C30         C31     120.624    1.50
DLC         C29         C30         H16     119.591    1.50
DLC         C31         C30         H16     119.786    1.50
DLC         C21         C20         C19     116.114    1.50
DLC         C21         C20         H17     108.748    1.50
DLC         C21         C20         H18     108.748    1.50
DLC         C19         C20         H17     108.186    1.50
DLC         C19         C20         H18     108.186    1.50
DLC         H17         C20         H18     107.534    1.50
DLC         C20         C19         C36     111.273    1.91
DLC         C20         C19          C9     111.094    2.85
DLC         C20         C19         H19     107.761    1.50
DLC         C36         C19          C9     113.072    3.00
DLC         C36         C19         H19     107.863    1.50
DLC          C9         C19         H19     107.560    1.50
DLC         C19         C36         H20     109.513    1.50
DLC         C19         C36         H21     109.513    1.50
DLC         C19         C36         H22     109.513    1.50
DLC         H20         C36         H21     109.411    1.50
DLC         H20         C36         H22     109.411    1.50
DLC         H21         C36         H22     109.411    1.50
DLC         C19          C9          C3     113.198    2.74
DLC         C19          C9          C8     112.446    2.09
DLC         C19          C9         H23     105.628    1.50
DLC          C3          C9          C8     113.198    2.74
DLC          C3          C9         H23     109.342    1.50
DLC          C8          C9         H23     107.250    1.50
DLC          C9          C3         C35     109.461    1.92
DLC          C9          C3          C2     111.163    2.25
DLC          C9          C3          C4     111.163    2.25
DLC         C35          C3          C2     110.060    1.84
DLC         C35          C3          C4     109.938    1.76
DLC          C2          C3          C4     111.124    1.57
DLC          C3         C35         H24     109.591    1.50
DLC          C3         C35         H25     109.591    1.50
DLC          C3         C35         H26     109.591    1.50
DLC         H24         C35         H25     109.363    1.50
DLC         H24         C35         H26     109.363    1.50
DLC         H25         C35         H26     109.363    1.50
DLC          C3          C2          C7     111.163    2.25
DLC          C3          C2          C1     112.021    2.38
DLC          C3          C2         H27     105.620    1.66
DLC          C7          C2          C1     113.328    2.17
DLC          C7          C2         H27     107.263    1.50
DLC          C1          C2         H27     106.846    1.50
DLC          C2          C7         H28     109.541    1.50
DLC          C2          C7         H29     109.541    1.50
DLC          C2          C7         H30     109.541    1.50
DLC         H28          C7         H29     109.342    1.50
DLC         H28          C7         H30     109.342    1.50
DLC         H29          C7         H30     109.342    1.50
DLC          C9          C8         H31     109.595    1.50
DLC          C9          C8         H32     109.595    1.50
DLC          C9          C8         H33     109.595    1.50
DLC         H31          C8         H32     109.356    1.50
DLC         H31          C8         H33     109.356    1.50
DLC         H32          C8         H33     109.356    1.50
DLC          C3          C4          C5     113.625    1.50
DLC          C3          C4         H34     108.618    1.50
DLC          C3          C4         H35     108.618    1.50
DLC          C5          C4         H34     108.941    1.50
DLC          C5          C4         H35     108.941    1.50
DLC         H34          C4         H35     107.710    1.50
DLC          C4          C5          C6     111.448    2.19
DLC          C4          C5         H36     109.322    1.50
DLC          C4          C5         H37     109.322    1.50
DLC          C6          C5         H36     109.281    1.50
DLC          C6          C5         H37     109.281    1.50
DLC         H36          C5         H37     108.036    1.50
DLC          C5          C6          C1     110.927    1.54
DLC          C5          C6         H38     109.190    1.50
DLC          C5          C6         H39     109.190    1.50
DLC          C1          C6         H38     109.488    1.50
DLC          C1          C6         H39     109.488    1.50
DLC         H38          C6         H39     107.973    1.50
DLC          C2          C1          C6     115.132    2.09
DLC          C2          C1         C10     121.205    3.00
DLC          C6          C1         C10     123.663    1.92
DLC          C1         C10         C11     125.070    2.77
DLC          C1         C10         H40     117.417    1.50
DLC         C11         C10         H40     117.513    1.58
DLC         C10         C11         C12     127.175    1.50
DLC         C10         C11         H41     116.869    1.58
DLC         C12         C11         H41     115.956    1.50
DLC         C11         C12         C17     124.971    1.50
DLC         C11         C12         C13     120.382    1.50
DLC         C17         C12         C13     114.648    1.50
DLC         C12         C17         C18     121.391    1.50
DLC         C12         C17         C16     119.583    3.00
DLC         C18         C17         C16     119.026    1.50
DLC         C17         C18         H42     120.257    1.50
DLC         C17         C18         H43     120.257    1.50
DLC         H42         C18         H43     119.487    2.66
DLC         C17         C16          O1     111.629    1.74
DLC         C17         C16         C15     112.021    2.38
DLC         C17         C16         H44     108.629    1.67
DLC          O1         C16         C15     110.395    1.93
DLC          O1         C16         H44     107.694    1.50
DLC         C15         C16         H44     108.845    1.61
DLC         C16          O1         H45     109.127    2.79
DLC         C16         C15         C14     111.771    1.52
DLC         C16         C15         H46     109.196    1.50
DLC         C16         C15         H47     109.196    1.50
DLC         C14         C15         H46     109.270    1.50
DLC         C14         C15         H47     109.270    1.50
DLC         H46         C15         H47     107.857    1.50
DLC         C15         C14          O2     109.687    1.93
DLC         C15         C14         C13     110.299    1.50
DLC         C15         C14         H48     109.129    1.50
DLC          O2         C14         C13     109.943    1.55
DLC          O2         C14         H48     108.828    1.50
DLC         C13         C14         H48     109.453    2.12
DLC         C14          O2         H49     108.820    1.99
DLC         C12         C13         C14     112.021    2.38
DLC         C12         C13         H50     109.066    1.50
DLC         C12         C13         H51     109.066    1.50
DLC         C14         C13         H50     109.059    1.50
DLC         C14         C13         H51     109.059    1.50
DLC         H50         C13         H51     107.887    1.50
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
DLC       const_sp2_sp2_3         C26         C29         C34         C33     180.000   10.00     2
DLC              const_23         C26         C29         C30         C31     180.000   10.00     2
DLC       const_sp2_sp2_5         C32         C33         C34         C29       0.000   10.00     2
DLC       const_sp2_sp2_9         C31         C32         C33         C34       0.000   10.00     2
DLC              const_13         C30         C31         C32         C33       0.000   10.00     2
DLC              const_17         C29         C30         C31         C32       0.000   10.00     2
DLC           sp3_sp3_106         C36         C19         C20         C21      60.000   10.00     3
DLC           sp3_sp3_112         C20         C19         C36         H20     180.000   10.00     3
DLC           sp3_sp3_125         C20         C19          C9          C8     180.000   10.00     3
DLC           sp3_sp3_137         C35          C3          C9         C19      60.000   10.00     3
DLC           sp3_sp3_139         H31          C8          C9         C19     180.000   10.00     3
DLC            sp2_sp3_23          O3         C24         C23          O4     -60.000   10.00     6
DLC             sp2_sp2_8          O3         C24           N         C25       0.000   10.00     2
DLC           sp3_sp3_151          C9          C3         C35         H24      60.000   10.00     3
DLC            sp3_sp3_32          C7          C2          C3          C9      60.000   10.00     3
DLC           sp3_sp3_163          C9          C3          C4          C5     -60.000   10.00     3
DLC           sp3_sp3_166          C3          C2          C7         H28     180.000   10.00     3
DLC            sp2_sp3_12         C10          C1          C2          C7      60.000   10.00     6
DLC            sp3_sp3_46          C3          C4          C5          C6      60.000   10.00     3
DLC            sp3_sp3_37          C4          C5          C6          C1     -60.000   10.00     3
DLC            sp2_sp3_16         C10          C1          C6          C5     180.000   10.00     6
DLC             sp2_sp2_9          C2          C1         C10         C11     180.000   10.00     2
DLC            sp2_sp2_13          C1         C10         C11         C12     180.000   10.00     2
DLC            sp3_sp3_74         C37         C23          O4          H1      60.000   10.00     3
DLC            sp3_sp3_79          O4         C23         C37          H2      60.000   10.00     3
DLC            sp3_sp3_56         C21         C22         C23          O4      60.000   10.00     3
DLC            sp2_sp2_18         C10         C11         C12         C17       0.000   10.00     2
DLC             sp2_sp2_4         C11         C12         C17         C18       0.000   10.00     2
DLC            sp2_sp3_46         C11         C12         C13         C14     180.000   10.00     6
DLC            sp2_sp2_23         C12         C17         C18         H42       0.000   10.00     2
DLC             sp2_sp3_5         C18         C17         C16          O1     -60.000   10.00     6
DLC           sp3_sp3_175         C17         C16          O1         H45     180.000   10.00     3
DLC             sp3_sp3_2         C14         C15         C16          O1     180.000   10.00     3
DLC            sp3_sp3_13          O2         C14         C15         C16     180.000   10.00     3
DLC           sp3_sp3_178         C15         C14          O2         H49     180.000   10.00     3
DLC            sp3_sp3_20         C12         C13         C14          O2     180.000   10.00     3
DLC            sp3_sp3_67         C20         C21         C22         C23     -60.000   10.00     3
DLC            sp3_sp3_85         C19         C20         C21         C22     180.000   10.00     3
DLC            sp2_sp3_30         C25           N         C21         C20      60.000   10.00     6
DLC            sp2_sp3_32         C24           N         C25         C26     -90.000   10.00     6
DLC            sp3_sp3_94           N         C25         C26         C29     180.000   10.00     3
DLC            sp2_sp3_38         C34         C29         C26         C25     -90.000   10.00     6
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DLC    chir_1    C23    O4    C24    C22    negative
DLC    chir_2    C21    N    C22    C20    both
DLC    chir_3    C19    C9    C20    C36    both
DLC    chir_4    C9    C3    C19    C8    both
DLC    chir_5    C3    C2    C9    C4    both
DLC    chir_6    C2    C1    C3    C7    both
DLC    chir_7    C16    O1    C17    C15    positive
DLC    chir_8    C14    O2    C15    C13    negative
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DLC    plan-1         C26   0.020
DLC    plan-1         C29   0.020
DLC    plan-1         C30   0.020
DLC    plan-1         C31   0.020
DLC    plan-1         C32   0.020
DLC    plan-1         C33   0.020
DLC    plan-1         C34   0.020
DLC    plan-1         H12   0.020
DLC    plan-1         H13   0.020
DLC    plan-1         H14   0.020
DLC    plan-1         H15   0.020
DLC    plan-1         H16   0.020
DLC    plan-2         C23   0.020
DLC    plan-2         C24   0.020
DLC    plan-2           N   0.020
DLC    plan-2          O3   0.020
DLC    plan-3         C21   0.020
DLC    plan-3         C24   0.020
DLC    plan-3         C25   0.020
DLC    plan-3           N   0.020
DLC    plan-4          C1   0.020
DLC    plan-4         C10   0.020
DLC    plan-4          C2   0.020
DLC    plan-4          C6   0.020
DLC    plan-5          C1   0.020
DLC    plan-5         C10   0.020
DLC    plan-5         C11   0.020
DLC    plan-5         H40   0.020
DLC    plan-6         C10   0.020
DLC    plan-6         C11   0.020
DLC    plan-6         C12   0.020
DLC    plan-6         H41   0.020
DLC    plan-7         C11   0.020
DLC    plan-7         C12   0.020
DLC    plan-7         C13   0.020
DLC    plan-7         C17   0.020
DLC    plan-8         C12   0.020
DLC    plan-8         C16   0.020
DLC    plan-8         C17   0.020
DLC    plan-8         C18   0.020
DLC    plan-9         C17   0.020
DLC    plan-9         C18   0.020
DLC    plan-9         H42   0.020
DLC    plan-9         H43   0.020
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
DLC SMILES           ACDLabs              12.01 "O=C2N(CCc1ccccc1)C(CC2(O)C)CC(C)C(C)C4(C)CCC\C(=C\C=C3\C(=C)C(O)CC(O)C3)C4C"
DLC InChI            InChI                1.03
;InChI=1S/C35H51NO4/c1-23(19-30-22-35(6,40)33(39)36(30)18-16-27-11-8-7-9-12-27)25(3)34(5)17-10-13-28(26(34)4)14-15-29-20-31(37)21-32(38)24(29)2/h7-9,11-12,14-15,23,25-26,30-32,37-38,40H,2,10,13,16-22H2,1,3-6H3/b28-14-,29-15+/t23-,25-,26+,30+,31-,32+,34-,35-/m1/s1
;
DLC InChIKey         InChI                1.03  QGYWBTWAXPSNSN-YGTURUKHSA-N
DLC SMILES_CANONICAL CACTVS               3.385 "C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@@H](C)[C@@]3(C)CCCC(=C/C=C/4C[C@@H](O)C[C@H](O)C/4=C)/[C@@H]3C"
DLC SMILES           CACTVS               3.385 "C[CH](C[CH]1C[C](C)(O)C(=O)N1CCc2ccccc2)[CH](C)[C]3(C)CCCC(=CC=C4C[CH](O)C[CH](O)C4=C)[CH]3C"
DLC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1/C(=C\C=C\2/C[C@H](C[C@@H](C2=C)O)O)/CCC[C@]1(C)[C@H](C)[C@H](C)C[C@H]3C[C@@](C(=O)N3CCc4ccccc4)(C)O"
DLC SMILES           "OpenEye OEToolkits" 1.9.2 "CC1C(=CC=C2CC(CC(C2=C)O)O)CCCC1(C)C(C)C(C)CC3CC(C(=O)N3CCc4ccccc4)(C)O"
DLC ?                acedrg               200         "dictionary generator"                  
DLC ?                acedrg_database      11          "data source"                           
DLC ?                rdkit                2017.03.2   "Chemoinformatics tool"
DLC ?                refmac5              5.8.0189    "optimization tool"                     
