HEADER PROTEIN 23-SEP-17 NONE TITLE NULL COMPND MOLECULE: Malvidin 3-O-(6"-caffeoyl-glucoside) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-SEP-17 0 HETATM 1 H UNK 0 -4.001 -8.470 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.667 -16.940 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.335 -18.480 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+1 HETATM 31 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.668 2.310 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.001 3.850 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 44 H UNK 0 0.000 -6.160 0.000 0.00 0.00 H+0 HETATM 45 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 48 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 -2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 51 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 17 49 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 CONECT 9 8 10 16 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 9 CONECT 17 2 18 CONECT 18 17 19 43 CONECT 19 18 20 CONECT 20 19 21 31 CONECT 21 20 22 CONECT 22 21 23 28 CONECT 23 22 24 30 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 22 29 CONECT 29 28 CONECT 30 23 31 CONECT 31 30 20 32 CONECT 32 31 33 42 CONECT 33 32 34 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 42 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 32 CONECT 43 18 44 45 46 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 48 49 CONECT 47 46 CONECT 48 46 CONECT 49 46 2 50 51 CONECT 50 49 CONECT 51 49 MASTER 0 0 0 0 0 0 0 0 51 0 110 0 END