1{ 2 s_m_m2io_version 3 ::: 4 2.0.0 5} 6 7f_m_ct { 8 s_m_title 9 s_m_entry_id 10 s_m_entry_name 11 i_sd_NSC 12 s_sd_CAS\_RN 13 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 14 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 15 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 16 b_sd_chiral_flag 17 i_sd_version 18 i_m_ct_enhanced_stereo_status 19 s_m_Source_Path 20 s_m_Source_File 21 i_m_Source_File_Index 22 s_m_subgroup_title 23 s_m_subgroupid 24 b_m_subgroup_collapsed 25 r_f3d_dummy 26 i_m_ct_format 27 ::: 28 48 29 1 30 NCI_aids_few.1 31 48 32 15716-70-8 33 "2.00E-04 M = 2.46E-05 3" 34 "2.00E-04 M > 2.00E-04 3" 35 CI 36 0 37 0 38 0 39 /Users/lorton/Desktop 40 NCI_aids_few.sdf 41 1 42 NCI_aids_few 43 NCI_aids_few 44 0 45 42.123 46 2 47 m_atom[19] { 48 # First column is atom index # 49 i_m_mmod_type 50 r_m_x_coord 51 r_m_y_coord 52 r_m_z_coord 53 i_m_residue_number 54 i_m_color 55 i_m_atomic_number 56 i_m_formal_charge 57 s_m_color_rgb 58 i_m_minimize_atom_index 59 b_m_dummy 60 r_f3d_dummy 61 s_m_dummy 62 ::: 63 1 5 1.397061 -2.611162 -1.314020 900 2 6 0 A0A0A0 1 0 <> "19" 64 2 6 0.617928 -3.334828 -0.196596 900 2 6 0 A0A0A0 2 1 <> "18" 65 3 2 2.732411 -2.034793 -0.841139 900 2 6 0 A0A0A0 3 0 <> "17" 66 4 20 2.839828 -0.686768 -0.673014 900 70 8 1 FF2F2F 4 1 <> "16" 67 5 5 3.944737 -2.883585 -0.484556 900 2 6 0 A0A0A0 5 0 <> "15" 68 6 85 3.741314 -0.025539 0.237863 900 4 29 0 1E1EE1 6 1 <> "14" 69 7 2 4.968398 -2.161871 0.387270 900 2 6 0 A0A0A0 7 0 <> "13" 70 8 20 2.794694 0.657596 1.112194 900 70 8 1 FF2F2F 8 1 <> "12" 71 9 20 4.695954 0.864963 -0.371680 900 70 8 1 FF2F2F 9 0 <> "11" 72 10 20 4.624730 -0.950167 0.948767 900 70 8 1 FF2F2F 10 1 <> "10" 73 11 5 6.368986 -2.710753 0.670636 900 2 6 0 A0A0A0 11 <> 9.100000 "9" 74 12 2 2.701594 2.011042 1.258879 900 2 6 0 A0A0A0 12 <> 8.100000 "8" 75 13 2 4.991026 2.116804 0.111189 900 2 6 0 A0A0A0 13 <> 7.100000 "7" 76 14 6 6.354735 -4.065574 1.405169 900 2 6 0 A0A0A0 14 <> 6.100000 "6" 77 15 5 1.361960 2.605791 1.694724 900 2 6 0 A0A0A0 15 <> 5.100000 "5" 78 16 5 3.932152 2.848878 0.932186 900 2 6 0 A0A0A0 16 <> 4.100000 "4" 79 17 5 6.379352 2.690720 -0.184727 900 2 6 0 A0A0A0 17 <> 3.100000 "3" 80 18 6 0.644094 3.380844 0.570671 900 2 6 0 A0A0A0 18 <> 2.100000 "2" 81 19 6 6.344370 4.108667 -0.787523 900 2 6 0 A0A0A0 19 <> 1.100000 "1" 82 ::: 83 } 84 m_bond[20] { 85 # First column is bond index # 86 i_m_from 87 i_m_to 88 i_m_order 89 ::: 90 1 1 2 1 91 2 1 3 1 92 3 3 4 2 93 4 3 5 1 94 5 4 6 1 95 6 5 7 1 96 7 6 8 1 97 8 6 9 1 98 9 6 10 1 99 10 7 11 1 100 11 7 10 2 101 12 8 12 2 102 13 9 13 2 103 14 11 14 1 104 15 12 15 1 105 16 12 16 1 106 17 13 17 1 107 18 13 16 1 108 19 15 18 1 109 20 17 19 1 110 ::: 111 } 112} 113 114