{ s_m_m2io_version ::: 1.1.0 } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-GlutamicAcid_1__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[37] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 37 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[72] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 36 1 13 4 1 1 14 4 23 1 15 4 24 1 16 5 2 1 17 5 7 1 18 5 25 1 19 5 26 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 27 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 3 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 19 2 51 18 17 1 52 18 35 1 53 19 17 2 54 20 1 1 55 21 2 1 56 22 2 1 57 23 4 1 58 24 4 1 59 25 5 1 60 26 5 1 61 27 8 1 62 28 10 1 63 29 11 1 64 30 11 1 65 31 13 1 66 32 14 1 67 33 14 1 68 34 15 1 69 35 18 1 70 36 37 1 71 36 3 1 72 37 36 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-GlutamicAcid_2__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[37] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 37 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[72] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 23 1 14 4 24 1 15 5 2 1 16 5 8 1 17 5 25 1 18 5 26 1 19 6 3 1 20 6 27 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 36 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 8 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 19 2 51 18 17 1 52 18 35 1 53 19 17 2 54 20 1 1 55 21 2 1 56 22 2 1 57 23 4 1 58 24 4 1 59 25 5 1 60 26 5 1 61 27 6 1 62 28 10 1 63 29 11 1 64 30 11 1 65 31 13 1 66 32 14 1 67 33 14 1 68 34 15 1 69 35 18 1 70 36 37 1 71 36 8 1 72 37 36 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Alanine_1__ln 1_S_4_3_2_16 10_S_13_11_12_24 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[31] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 0.337900 -0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -0.334500 0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 1.062100 0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 0.362100 -1.048300 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.058600 -0.182800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -0.369000 1.051700 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 17 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 18 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 19 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.337900 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 43 0.362100 -1.048300 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 -1.058600 -0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 31 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[60] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 16 1 5 2 1 1 6 2 5 1 7 2 17 1 8 2 18 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 30 1 13 4 1 1 14 4 19 1 15 4 20 1 16 5 2 1 17 5 7 1 18 5 21 1 19 5 22 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 23 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 24 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 25 1 36 12 26 1 37 12 27 1 38 13 10 1 39 13 3 1 40 13 28 1 41 14 11 1 42 14 29 1 43 15 11 2 44 16 1 1 45 17 2 1 46 18 2 1 47 19 4 1 48 20 4 1 49 21 5 1 50 22 5 1 51 23 8 1 52 24 10 1 53 25 12 1 54 26 12 1 55 27 12 1 56 28 13 1 57 29 14 1 58 30 31 1 59 30 3 1 60 31 30 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Alanine_2__ln 1_S_4_3_2_16 10_S_13_11_12_24 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[31] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 0.337900 -0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -0.334500 0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 1.062100 0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 0.362100 -1.048300 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.058600 -0.182800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -0.369000 1.051700 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 17 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 18 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 19 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.337900 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 1.062100 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 43 0.362100 -1.048300 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 -1.058600 -0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 31 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[60] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 16 1 5 2 1 1 6 2 5 1 7 2 17 1 8 2 18 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 19 1 14 4 20 1 15 5 2 1 16 5 8 1 17 5 21 1 18 5 22 1 19 6 3 1 20 6 23 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 30 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 24 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 25 1 36 12 26 1 37 12 27 1 38 13 10 1 39 13 8 1 40 13 28 1 41 14 11 1 42 14 29 1 43 15 11 2 44 16 1 1 45 17 2 1 46 18 2 1 47 19 4 1 48 20 4 1 49 21 5 1 50 22 5 1 51 23 6 1 52 24 10 1 53 25 12 1 54 26 12 1 55 27 12 1 56 28 13 1 57 29 14 1 58 30 31 1 59 30 8 1 60 31 30 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Lysine_1__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[42] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.800000 -0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 -0.082800 0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.479300 0.241400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.775900 -1.031000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.631000 -0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.203400 -0.162100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.506900 1.069000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 3 1.355200 0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 3 2.069000 -0.241400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 19 26 2.793100 0.162100 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.800000 -0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 -0.082800 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 -0.082800 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.775900 -1.031000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.631000 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.631000 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.203400 -0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 1.355200 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 1.355200 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 41 2.069000 -0.241400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 38 41 2.069000 -0.241400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 39 43 2.793100 0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 40 43 2.793100 0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 41 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 42 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[82] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 41 1 13 4 1 1 14 4 23 1 15 4 24 1 16 5 2 1 17 5 7 1 18 5 25 1 19 5 26 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 27 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 3 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 35 1 51 17 36 1 52 18 17 1 53 18 19 1 54 18 37 1 55 18 38 1 56 19 18 1 57 19 39 1 58 19 40 1 59 20 1 1 60 21 2 1 61 22 2 1 62 23 4 1 63 24 4 1 64 25 5 1 65 26 5 1 66 27 8 1 67 28 10 1 68 29 11 1 69 30 11 1 70 31 13 1 71 32 14 1 72 33 14 1 73 34 15 1 74 35 17 1 75 36 17 1 76 37 18 1 77 38 18 1 78 39 19 1 79 40 19 1 80 41 42 1 81 41 3 1 82 42 41 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Lysine_2__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[42] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.800000 -0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 -0.082800 0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.479300 0.241400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.775900 -1.031000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.631000 -0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.203400 -0.162100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.506900 1.069000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 3 1.355200 0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 3 2.069000 -0.241400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 19 26 2.793100 0.162100 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.800000 -0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 -0.082800 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 -0.082800 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.775900 -1.031000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.631000 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.631000 -0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.203400 -0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 1.355200 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 1.355200 0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 41 2.069000 -0.241400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 38 41 2.069000 -0.241400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 39 43 2.793100 0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 40 43 2.793100 0.162100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 41 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 42 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[82] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 23 1 14 4 24 1 15 5 2 1 16 5 8 1 17 5 25 1 18 5 26 1 19 6 3 1 20 6 27 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 41 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 8 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 35 1 51 17 36 1 52 18 17 1 53 18 19 1 54 18 37 1 55 18 38 1 56 19 18 1 57 19 39 1 58 19 40 1 59 20 1 1 60 21 2 1 61 22 2 1 62 23 4 1 63 24 4 1 64 25 5 1 65 26 5 1 66 27 6 1 67 28 10 1 68 29 11 1 69 30 11 1 70 31 13 1 71 32 14 1 72 33 14 1 73 34 15 1 74 35 17 1 75 36 17 1 76 37 18 1 77 38 18 1 78 39 19 1 79 40 19 1 80 41 42 1 81 41 8 1 82 42 41 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-AsparticAcid_1__ln 1_S_4_3_2_19 10_S_13_12_11_27 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[34] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.320700 -0.031000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.424100 0.331000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.044800 0.351700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.327600 -0.927600 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 2 1.096600 -0.137900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -1.748300 -0.069000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.031000 1.165500 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 16 1.862100 0.224100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 18 15 1.086200 -0.903400 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 -0.320700 -0.031000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.424100 0.331000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.424100 0.331000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 43 -0.327600 -0.927600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 42 -1.748300 -0.069000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 42 1.862100 0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 34 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[66] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 1 1 6 2 5 1 7 2 20 1 8 2 21 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 33 1 13 4 1 1 14 4 22 1 15 4 23 1 16 5 2 1 17 5 7 1 18 5 24 1 19 5 25 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 26 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 27 1 31 11 10 1 32 11 14 1 33 11 28 1 34 11 29 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 3 1 40 13 30 1 41 14 11 1 42 14 17 1 43 14 18 2 44 15 12 1 45 15 31 1 46 16 12 2 47 17 14 1 48 17 32 1 49 18 14 2 50 19 1 1 51 20 2 1 52 21 2 1 53 22 4 1 54 23 4 1 55 24 5 1 56 25 5 1 57 26 8 1 58 27 10 1 59 28 11 1 60 29 11 1 61 30 13 1 62 31 15 1 63 32 17 1 64 33 34 1 65 33 3 1 66 34 33 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-AsparticAcid_2__ln 1_S_4_3_2_19 10_S_13_12_11_27 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[34] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.320700 -0.031000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.424100 0.331000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.044800 0.351700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.327600 -0.927600 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 2 1.096600 -0.137900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -1.748300 -0.069000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.031000 1.165500 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 16 1.862100 0.224100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 18 15 1.086200 -0.903400 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 -0.320700 -0.031000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.424100 0.331000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.424100 0.331000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 43 -0.327600 -0.927600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 42 -1.748300 -0.069000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 42 1.862100 0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 34 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[66] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 1 1 6 2 5 1 7 2 20 1 8 2 21 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 22 1 14 4 23 1 15 5 2 1 16 5 8 1 17 5 24 1 18 5 25 1 19 6 3 1 20 6 26 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 33 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 27 1 31 11 10 1 32 11 14 1 33 11 28 1 34 11 29 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 8 1 40 13 30 1 41 14 11 1 42 14 17 1 43 14 18 2 44 15 12 1 45 15 31 1 46 16 12 2 47 17 14 1 48 17 32 1 49 18 14 2 50 19 1 1 51 20 2 1 52 21 2 1 53 22 4 1 54 23 4 1 55 24 5 1 56 25 5 1 57 26 6 1 58 27 10 1 59 28 11 1 60 29 11 1 61 30 13 1 62 31 15 1 63 32 17 1 64 33 34 1 65 33 8 1 66 34 33 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Arginine_1__ln 1_S_4_3_2_22 12_S_15_14_10_34 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.603400 0.141400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.106900 -0.282800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 -1.331000 -0.262100 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 3 0.831000 0.120700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 14 2 -2.006900 0.179300 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 26 -1.303500 -1.089700 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 16 25 1.544800 -0.300000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 17 16 -2.731000 -0.224100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 18 15 -2.034500 1.010300 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 2 2.269000 0.100000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 20 25 2.979300 -0.320700 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 21 25 2.279300 0.931000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 22 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 -0.603400 0.141400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 41 -0.603400 0.141400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.106900 -0.282800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.106900 -0.282800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 41 -1.331000 -0.262100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 0.831000 0.120700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 0.831000 0.120700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 43 -1.303500 -1.089700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 38 43 1.544800 -0.300000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 39 42 -2.731000 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 40 43 2.979300 -0.320700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 41 43 2.979300 -0.320700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 42 43 2.279300 0.931000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 43 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 44 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[86] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 22 1 5 2 1 1 6 2 5 1 7 2 23 1 8 2 24 1 9 3 1 1 10 3 6 1 11 3 15 1 12 3 43 1 13 4 1 1 14 4 25 1 15 4 26 1 16 5 2 1 17 5 7 1 18 5 27 1 19 5 28 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 29 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 30 1 30 10 31 1 31 11 10 1 32 11 13 1 33 11 32 1 34 11 33 1 35 12 10 1 36 12 14 1 37 12 15 1 38 12 34 1 39 13 11 1 40 13 16 1 41 13 35 1 42 13 36 1 43 14 12 1 44 14 17 1 45 14 18 2 46 15 12 1 47 15 3 1 48 15 37 1 49 16 13 1 50 16 19 1 51 16 38 1 52 17 14 1 53 17 39 1 54 18 14 2 55 19 16 1 56 19 20 1 57 19 21 2 58 20 19 1 59 20 40 1 60 20 41 1 61 21 19 2 62 21 42 1 63 22 1 1 64 23 2 1 65 24 2 1 66 25 4 1 67 26 4 1 68 27 5 1 69 28 5 1 70 29 8 1 71 30 10 1 72 31 10 1 73 32 11 1 74 33 11 1 75 34 12 1 76 35 13 1 77 36 13 1 78 37 15 1 79 38 16 1 80 39 17 1 81 40 20 1 82 41 20 1 83 42 21 1 84 43 44 1 85 43 3 1 86 44 43 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Arginine_2__ln 1_S_4_3_2_22 12_S_15_14_10_34 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.603400 0.141400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.106900 -0.282800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 -1.331000 -0.262100 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 3 0.831000 0.120700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 14 2 -2.006900 0.179300 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 26 -1.303500 -1.089700 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 16 25 1.544800 -0.300000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 17 16 -2.731000 -0.224100 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 18 15 -2.034500 1.010300 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 19 2 2.269000 0.100000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 20 25 2.979300 -0.320700 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 21 25 2.279300 0.931000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 22 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 -0.603400 0.141400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 41 -0.603400 0.141400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.106900 -0.282800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.106900 -0.282800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 41 -1.331000 -0.262100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 0.831000 0.120700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 0.831000 0.120700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 43 -1.303500 -1.089700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 38 43 1.544800 -0.300000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 39 42 -2.731000 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 40 43 2.979300 -0.320700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 41 43 2.979300 -0.320700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 42 43 2.279300 0.931000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 43 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 44 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[86] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 22 1 5 2 1 1 6 2 5 1 7 2 23 1 8 2 24 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 25 1 14 4 26 1 15 5 2 1 16 5 8 1 17 5 27 1 18 5 28 1 19 6 3 1 20 6 29 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 15 1 25 8 43 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 30 1 30 10 31 1 31 11 10 1 32 11 13 1 33 11 32 1 34 11 33 1 35 12 10 1 36 12 14 1 37 12 15 1 38 12 34 1 39 13 11 1 40 13 16 1 41 13 35 1 42 13 36 1 43 14 12 1 44 14 17 1 45 14 18 2 46 15 12 1 47 15 8 1 48 15 37 1 49 16 13 1 50 16 19 1 51 16 38 1 52 17 14 1 53 17 39 1 54 18 14 2 55 19 16 1 56 19 20 1 57 19 21 2 58 20 19 1 59 20 40 1 60 20 41 1 61 21 19 2 62 21 42 1 63 22 1 1 64 23 2 1 65 24 2 1 66 25 4 1 67 26 4 1 68 27 5 1 69 28 5 1 70 29 6 1 71 30 10 1 72 31 10 1 73 32 11 1 74 33 11 1 75 34 12 1 76 35 13 1 77 36 13 1 78 37 15 1 79 38 16 1 80 39 17 1 81 40 20 1 82 41 20 1 83 42 21 1 84 43 44 1 85 43 8 1 86 44 43 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Glutamine_1__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[38] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.062100 0.131000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 25 2.217200 -0.213800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 19 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.062100 0.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 0.062100 0.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 43 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 43 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 38 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[74] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 37 1 13 4 1 1 14 4 23 1 15 4 24 1 16 5 2 1 17 5 7 1 18 5 25 1 19 5 26 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 27 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 3 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 19 2 51 18 17 1 52 18 35 1 53 18 36 1 54 19 17 2 55 20 1 1 56 21 2 1 57 22 2 1 58 23 4 1 59 24 4 1 60 25 5 1 61 26 5 1 62 27 8 1 63 28 10 1 64 29 11 1 65 30 11 1 66 31 13 1 67 32 14 1 68 33 14 1 69 34 15 1 70 35 18 1 71 36 18 1 72 37 38 1 73 37 3 1 74 38 37 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Glutamine_2__ln 1_S_4_3_2_20 10_S_13_12_11_28 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[38] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 3 0.062100 0.131000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 25 2.217200 -0.213800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 19 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 20 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.062100 0.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 0.062100 0.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 43 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 43 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 38 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[74] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 1 1 6 2 5 1 7 2 21 1 8 2 22 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 23 1 14 4 24 1 15 5 2 1 16 5 8 1 17 5 25 1 18 5 26 1 19 6 3 1 20 6 27 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 37 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 28 1 31 11 10 1 32 11 14 1 33 11 29 1 34 11 30 1 35 12 10 1 36 12 15 1 37 12 16 2 38 13 10 1 39 13 8 1 40 13 31 1 41 14 11 1 42 14 17 1 43 14 32 1 44 14 33 1 45 15 12 1 46 15 34 1 47 16 12 2 48 17 14 1 49 17 18 1 50 17 19 2 51 18 17 1 52 18 35 1 53 18 36 1 54 19 17 2 55 20 1 1 56 21 2 1 57 22 2 1 58 23 4 1 59 24 4 1 60 25 5 1 61 26 5 1 62 27 6 1 63 28 10 1 64 29 11 1 65 30 11 1 66 31 13 1 67 32 14 1 68 33 14 1 69 34 15 1 70 35 18 1 71 36 18 1 72 37 38 1 73 37 8 1 74 38 37 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Serine_1__ln 1_S_4_3_2_17 10_S_13_11_12_25 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[32] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 0.086200 -0.186200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -0.593100 0.255200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 0.810300 0.217200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 0.110300 -1.013800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.313800 -0.148300 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -0.620700 1.086200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 16 1.524100 -0.206900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 18 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 19 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.086200 -0.186200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.810300 0.217200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 0.810300 0.217200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 43 0.110300 -1.013800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 -1.313800 -0.148300 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 42 1.524100 -0.206900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 32 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[62] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 1 1 6 2 5 1 7 2 18 1 8 2 19 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 31 1 13 4 1 1 14 4 20 1 15 4 21 1 16 5 2 1 17 5 7 1 18 5 22 1 19 5 23 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 24 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 25 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 16 1 36 12 26 1 37 12 27 1 38 13 10 1 39 13 3 1 40 13 28 1 41 14 11 1 42 14 29 1 43 15 11 2 44 16 12 1 45 16 30 1 46 17 1 1 47 18 2 1 48 19 2 1 49 20 4 1 50 21 4 1 51 22 5 1 52 23 5 1 53 24 8 1 54 25 10 1 55 26 12 1 56 27 12 1 57 28 13 1 58 29 14 1 59 30 16 1 60 31 32 1 61 31 3 1 62 32 31 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Serine_2__ln 1_S_4_3_2_17 10_S_13_11_12_25 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[32] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 0.086200 -0.186200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -0.593100 0.255200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 0.810300 0.217200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 0.110300 -1.013800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.313800 -0.148300 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -0.620700 1.086200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 16 1.524100 -0.206900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 17 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 18 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 19 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.086200 -0.186200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.810300 0.217200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 0.810300 0.217200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 43 0.110300 -1.013800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 42 -1.313800 -0.148300 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 42 1.524100 -0.206900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 32 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[62] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 1 1 6 2 5 1 7 2 18 1 8 2 19 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 20 1 14 4 21 1 15 5 2 1 16 5 8 1 17 5 22 1 18 5 23 1 19 6 3 1 20 6 24 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 31 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 25 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 16 1 36 12 26 1 37 12 27 1 38 13 10 1 39 13 8 1 40 13 28 1 41 14 11 1 42 14 29 1 43 15 11 2 44 16 12 1 45 16 30 1 46 17 1 1 47 18 2 1 48 19 2 1 49 20 4 1 50 21 4 1 51 22 5 1 52 23 5 1 53 24 6 1 54 25 10 1 55 26 12 1 56 27 12 1 57 28 13 1 58 29 14 1 59 30 16 1 60 31 32 1 61 31 8 1 62 32 31 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Methionine_1__ln 1_S_4_3_2_19 10_S_13_11_12_27 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[38] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 3 -0.493100 -0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -1.169000 0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 0.231000 0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.469000 -1.013800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.893100 -0.144800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -1.200000 1.089700 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 3 0.944800 -0.203400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 17 49 1.669000 0.200000 0.000000 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 "" 18 3 2.375900 -0.224100 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 19 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 -0.493100 -0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.231000 0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.231000 0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 43 -0.469000 -1.013800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 42 -1.893100 -0.144800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.944800 -0.203400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.944800 -0.203400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 38 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[74] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 1 1 6 2 5 1 7 2 20 1 8 2 21 1 9 3 1 1 10 3 6 1 11 3 13 1 12 3 37 1 13 4 1 1 14 4 22 1 15 4 23 1 16 5 2 1 17 5 7 1 18 5 24 1 19 5 25 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 26 1 26 9 7 2 27 10 11 1 28 10 12 1 29 10 13 1 30 10 27 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 16 1 36 12 28 1 37 12 29 1 38 13 10 1 39 13 3 1 40 13 30 1 41 14 11 1 42 14 31 1 43 15 11 2 44 16 12 1 45 16 17 1 46 16 32 1 47 16 33 1 48 17 16 1 49 17 18 1 50 18 17 1 51 18 34 1 52 18 35 1 53 18 36 1 54 19 1 1 55 20 2 1 56 21 2 1 57 22 4 1 58 23 4 1 59 24 5 1 60 25 5 1 61 26 8 1 62 27 10 1 63 28 12 1 64 29 12 1 65 30 13 1 66 31 14 1 67 32 16 1 68 33 16 1 69 34 18 1 70 35 18 1 71 36 18 1 72 37 38 1 73 37 3 1 74 38 37 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Methionine_2__ln 1_S_4_3_2_19 10_S_13_11_12_27 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[38] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 2 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 16 -2.048300 -0.386200 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 7 15 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 8 3 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 9 18 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 10 3 -0.493100 -0.182800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -1.169000 0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 3 0.231000 0.220700 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 26 -0.469000 -1.013800 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 14 16 -1.893100 -0.144800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 15 15 -1.200000 1.089700 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 16 3 0.944800 -0.203400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 17 49 1.669000 0.200000 0.000000 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 "" 18 3 2.375900 -0.224100 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 19 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 20 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 21 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 22 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 23 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 24 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 25 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 42 -2.048300 -0.386200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 -0.493100 -0.182800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 41 0.231000 0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 41 0.231000 0.220700 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 43 -0.469000 -1.013800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 42 -1.893100 -0.144800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 41 0.944800 -0.203400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 0.944800 -0.203400 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 2.375900 -0.224100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 38 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[74] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 1 1 6 2 5 1 7 2 20 1 8 2 21 1 9 3 1 1 10 3 6 1 11 3 7 2 12 4 1 1 13 4 22 1 14 4 23 1 15 5 2 1 16 5 8 1 17 5 24 1 18 5 25 1 19 6 3 1 20 6 26 1 21 7 3 2 22 8 5 1 23 8 9 1 24 8 13 1 25 8 37 1 26 9 8 1 27 10 11 1 28 10 12 1 29 10 13 1 30 10 27 1 31 11 10 1 32 11 14 1 33 11 15 2 34 12 10 1 35 12 16 1 36 12 28 1 37 12 29 1 38 13 10 1 39 13 8 1 40 13 30 1 41 14 11 1 42 14 31 1 43 15 11 2 44 16 12 1 45 16 17 1 46 16 32 1 47 16 33 1 48 17 16 1 49 17 18 1 50 18 17 1 51 18 34 1 52 18 35 1 53 18 36 1 54 19 1 1 55 20 2 1 56 21 2 1 57 22 4 1 58 23 4 1 59 24 5 1 60 25 5 1 61 26 6 1 62 27 10 1 63 28 12 1 64 29 12 1 65 30 13 1 66 31 14 1 67 32 16 1 68 33 16 1 69 34 18 1 70 35 18 1 71 36 18 1 72 37 38 1 73 37 8 1 74 38 37 1 ::: } } f_m_ct { s_m_title s_st_Chirality_1 s_st_Chirality_2 ::: L-GlutamicAcid_L-Tryptophan_1__ln 1_S_4_3_2_25 19_S_22_21_14_40 m_depend[2] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 s_st_Chirality_1 2 10 s_st_Chirality_2 ::: } m_atom[45] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name ::: 1 3 -0.637900 -0.306900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 2 3 0.062100 0.127600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 3 3 -1.365500 0.082800 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 4 26 -0.613800 -1.131000 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 5 3 0.789700 -0.258600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 6 18 -1.355200 0.906900 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 "" 7 2 1.489700 0.175900 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 8 16 2.217200 -0.213800 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 9 15 1.462100 1.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 10 2 1.189700 0.217200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 11 2 -0.186200 0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 12 2 1.200000 -0.572400 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 13 2 1.865500 0.617200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 14 3 -0.869000 0.600000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 15 2 -0.175900 -0.593100 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 16 25 0.513800 -0.979300 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 17 2 1.886200 -0.958600 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 18 2 2.551700 0.234500 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 19 3 -1.558600 0.200000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 20 2 2.562100 -0.555200 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 21 2 -2.244800 0.600000 0.000000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 "" 22 26 -1.558600 -0.593100 0.000000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 "" 23 16 -2.931000 0.200000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 24 15 -2.244800 1.389700 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 25 41 -0.637900 -0.306900 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 26 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 27 41 0.062100 0.127600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 28 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 29 43 -0.613800 -1.131000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 30 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 31 41 0.789700 -0.258600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 32 42 2.217200 -0.213800 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 33 41 1.865500 0.617200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 34 41 -0.869000 0.600000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 35 41 -0.869000 0.600000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 36 41 -0.175900 -0.593100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 37 43 0.513800 -0.979300 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 38 41 1.886200 -0.958600 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 39 41 2.551700 0.234500 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 40 41 -1.558600 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 41 41 2.562100 -0.555200 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 42 43 -1.558600 -0.593100 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 43 42 -2.931000 0.200000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" 44 16 0.000000 0.000000 0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 "" 45 42 0.000000 0.000000 0.000000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 "" ::: } m_bond[92] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 3 1 3 1 4 1 4 1 25 1 5 2 1 1 6 2 5 1 7 2 26 1 8 2 27 1 9 3 1 1 10 3 6 1 11 3 22 1 12 3 44 1 13 4 1 1 14 4 28 1 15 4 29 1 16 5 2 1 17 5 7 1 18 5 30 1 19 5 31 1 20 6 3 1 21 7 5 1 22 7 8 1 23 7 9 2 24 8 7 1 25 8 32 1 26 9 7 2 27 10 11 1 28 10 12 2 29 10 13 1 30 11 10 1 31 11 14 1 32 11 15 2 33 12 10 2 34 12 16 1 35 12 17 1 36 13 10 1 37 13 18 2 38 13 33 1 39 14 11 1 40 14 19 1 41 14 34 1 42 14 35 1 43 15 11 2 44 15 16 1 45 15 36 1 46 16 12 1 47 16 15 1 48 16 37 1 49 17 12 1 50 17 20 2 51 17 38 1 52 18 13 2 53 18 20 1 54 18 39 1 55 19 14 1 56 19 21 1 57 19 22 1 58 19 40 1 59 20 17 2 60 20 18 1 61 20 41 1 62 21 19 1 63 21 23 1 64 21 24 2 65 22 19 1 66 22 3 1 67 22 42 1 68 23 21 1 69 23 43 1 70 24 21 2 71 25 1 1 72 26 2 1 73 27 2 1 74 28 4 1 75 29 4 1 76 30 5 1 77 31 5 1 78 32 8 1 79 33 13 1 80 34 14 1 81 35 14 1 82 36 15 1 83 37 16 1 84 38 17 1 85 39 18 1 86 40 19 1 87 41 20 1 88 42 22 1 89 43 23 1 90 44 45 1 91 44 3 1 92 45 44 1 ::: }