HEADER PROTEIN 23-SEP-17 NONE TITLE NULL COMPND MOLECULE: Pelargonidin 3-O-sambubioside SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-SEP-17 0 HETATM 1 H UNK 0 -10.669 -6.160 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 -6.668 -3.850 0.000 0.00 0.00 H+0 HETATM 8 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 11 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 -4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 13 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+1 HETATM 25 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.668 2.310 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -4.001 -8.470 0.000 0.00 0.00 H+0 HETATM 40 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 42 H UNK 0 -2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 43 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 -9.336 -3.850 0.000 0.00 0.00 H+0 HETATM 46 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 -8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 49 O UNK 0 -10.669 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 47 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 8 44 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 11 41 CONECT 10 9 CONECT 11 9 12 13 33 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 25 CONECT 15 14 16 CONECT 16 15 17 22 CONECT 17 16 18 24 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 16 23 CONECT 23 22 CONECT 24 17 25 CONECT 25 24 14 26 CONECT 26 25 27 32 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 26 CONECT 33 11 34 CONECT 34 33 35 36 38 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 CONECT 38 34 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 9 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 6 45 46 47 CONECT 45 44 CONECT 46 44 CONECT 47 44 2 48 49 CONECT 48 47 CONECT 49 47 MASTER 0 0 0 0 0 0 0 0 49 0 106 0 END