{ s_m_m2io_version ::: 1.1.0 } f_m_ct { s_m_title s_m_entry_name ::: vertex_p38_inhibitor foo 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 i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 57 20.521200 7.146300 28.359900 900 " " X " " 9 0.00000 0.00000 "UNK " " " " " 17 0 0 1 "Cl1" 0 2 49 20.114000 12.824000 33.542999 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S2" 0 3 15 19.424000 5.115000 31.275999 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O3" 0 4 25 19.249001 10.223000 32.992001 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N4" 0 5 25 19.386000 8.908000 32.525002 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N5" 0 6 25 18.388000 6.833000 32.230999 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N6" 0 7 2 16.448999 12.562000 36.514999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C7" 0 8 2 16.320999 13.188000 35.188999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C8" 0 9 2 17.488001 13.239000 34.292999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C9" 0 10 2 18.785000 12.675000 34.696999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C10" 0 11 2 18.915001 12.046000 36.021999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C11" 0 12 2 17.747999 11.998000 36.917999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C12" 0 13 2 20.254000 11.188000 32.918999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C13" 0 14 2 21.483000 10.786000 32.332001 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C14" 0 15 2 21.636999 9.452000 31.851999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C15" 0 16 2 20.570000 8.449000 31.937000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C16" 0 17 2 20.615000 7.074000 31.448000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C17" 0 18 2 19.482000 6.293000 31.636000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C18" 0 19 2 18.344999 8.092000 32.660000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C19" 0 20 2 21.767000 6.478000 30.785999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C20" 0 21 2 22.896000 5.900000 31.556000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C21" 0 22 2 24.073000 5.333000 30.879999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C22" 0 23 2 24.141001 5.334000 29.413000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C23" 0 24 2 23.027000 5.898000 28.628000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C24" 0 25 2 21.840000 6.467000 29.306999 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C25" 0 26 57 22.882401 5.880100 33.315800 900 " " X " " 9 0.00000 0.00000 "UNK " " " " " 17 0 0 1 "Cl26" 0 27 56 20.052000 11.463000 36.396000 900 " " X " " 8 0.00000 0.00000 "UNK " " " " " 9 0 0 1 "F27" 0 28 56 15.405000 12.453000 37.324001 900 " " X " " 8 0.00000 0.00000 "UNK " " " " " 9 0 0 1 "F28" 0 29 41 15.406200 13.594300 34.885101 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H30" 0 30 41 17.393000 13.684700 33.351398 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 31 41 17.843599 11.554100 37.860401 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 32 41 22.273300 11.466700 32.251900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 33 41 22.549700 9.177000 31.421000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 34 41 24.858299 4.930700 31.441900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 35 41 24.976999 4.935900 28.926300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 36 41 23.075600 5.896100 27.583000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 37 41 17.437879 8.446591 33.126688 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[80] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 25 1 1 1 2 2 10 1 1 1 3 2 13 1 1 1 4 3 18 2 1 1 5 4 5 1 1 1 6 4 13 2 1 1 7 5 4 1 1 1 8 5 16 1 1 1 9 5 19 1 1 1 10 6 18 1 1 1 11 6 19 2 1 1 12 7 8 2 1 1 13 7 12 1 1 1 14 7 28 1 1 1 15 8 7 2 1 1 16 8 9 1 1 1 17 8 29 1 1 1 18 9 8 1 1 1 19 9 10 2 1 1 20 9 30 1 1 1 21 10 2 1 1 1 22 10 9 2 1 1 23 10 11 1 1 1 24 11 10 1 1 1 25 11 12 2 1 1 26 11 27 1 1 1 27 12 7 1 1 1 28 12 11 2 1 1 29 12 31 1 1 1 30 13 2 1 1 1 31 13 4 2 1 1 32 13 14 1 1 1 33 14 13 1 1 1 34 14 15 2 1 1 35 14 32 1 1 1 36 15 14 2 1 1 37 15 16 1 1 1 38 15 33 1 1 1 39 16 5 1 1 1 40 16 15 1 1 1 41 16 17 2 1 1 42 17 16 2 1 1 43 17 18 1 1 1 44 17 20 1 1 1 45 18 3 2 1 1 46 18 6 1 1 1 47 18 17 1 1 1 48 19 5 1 1 1 49 19 6 2 1 1 50 19 37 1 1 1 51 20 17 1 1 1 52 20 21 1 1 1 53 20 25 2 1 1 54 21 20 1 1 1 55 21 22 2 1 1 56 21 26 1 1 1 57 22 21 2 1 1 58 22 23 1 1 1 59 22 34 1 1 1 60 23 22 1 1 1 61 23 24 2 1 1 62 23 35 1 1 1 63 24 23 2 1 1 64 24 25 1 1 1 65 24 36 1 1 1 66 25 1 1 1 1 67 25 20 2 1 1 68 25 24 1 1 1 69 26 21 1 1 1 70 27 11 1 1 1 71 28 7 1 1 1 72 29 8 1 1 1 73 30 9 1 1 1 74 31 12 1 1 1 75 32 14 1 1 1 76 33 15 1 1 1 77 34 22 1 1 1 78 35 23 1 1 1 79 36 24 1 1 1 80 37 19 1 1 1 ::: } }