HEADER PROTEIN 07-JUN-21 NONE TITLE NULL COMPND MOLECULE: Cafestol (2-hydroxy-,3,4-epoxide, glutathione conj SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-JUN-21 0 HETATM 1 C UNK 0 16.574 -6.014 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.574 -7.554 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.908 -8.324 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.241 -7.554 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.241 -6.014 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.908 -5.244 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.575 -8.324 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.909 -7.554 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 21.909 -6.014 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.575 -5.244 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 23.243 -3.704 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 21.909 -2.934 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.575 -3.704 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.243 -5.244 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.242 -6.784 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 24.576 -4.474 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 19.241 -4.474 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 15.240 -5.244 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 17.588 -9.830 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 16.056 -9.991 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 15.429 -8.584 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 18.677 -10.919 0.000 0.00 0.00 O+0 HETATM 23 S UNK 0 15.286 -11.325 0.000 0.00 0.00 S+0 HETATM 24 C UNK 0 13.746 -11.325 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.976 -12.659 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.746 -13.992 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 15.286 -13.992 0.000 0.00 0.00 O+0 HETATM 28 N UNK 0 12.976 -15.326 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 13.746 -16.660 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.286 -16.660 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 11.436 -12.659 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 10.666 -11.325 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.126 -11.325 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.356 -12.659 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.126 -13.992 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 10.666 -13.992 0.000 0.00 0.00 N+0 HETATM 37 O UNK 0 11.436 -9.991 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 8.356 -15.326 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.126 -16.660 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 6.816 -15.326 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 16.056 -15.326 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 16.056 -17.993 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 26.064 -4.075 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 25.346 -5.808 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 27.153 -5.164 0.000 0.00 0.00 O+0 CONECT 1 2 6 18 CONECT 2 3 1 21 CONECT 3 4 2 19 CONECT 4 5 3 7 CONECT 5 6 4 10 17 CONECT 6 5 1 CONECT 7 8 4 CONECT 8 9 7 CONECT 9 10 8 14 15 CONECT 10 9 5 13 CONECT 11 12 14 16 CONECT 12 13 11 CONECT 13 12 10 CONECT 14 11 9 CONECT 15 9 16 CONECT 16 11 15 43 44 CONECT 17 5 CONECT 18 1 CONECT 19 20 3 22 CONECT 20 19 21 23 CONECT 21 20 2 CONECT 22 19 CONECT 23 20 24 CONECT 24 23 25 CONECT 25 24 26 31 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 41 42 CONECT 31 25 32 CONECT 32 33 31 37 CONECT 33 34 32 CONECT 34 35 33 CONECT 35 36 34 38 CONECT 36 35 CONECT 37 32 CONECT 38 35 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 30 CONECT 42 30 CONECT 43 16 45 CONECT 44 16 CONECT 45 43 MASTER 0 0 0 0 0 0 0 0 45 0 98 0 END