{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_1 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[18] { # 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 i_m_color i_m_atomic_number ::: 1 9 -1.125800 2.600000 0.000000 900 2 6 2 1 -1.125800 1.300000 0.000000 900 2 6 3 4 -1.125800 -0.000000 0.000000 900 2 6 4 7 -2.251700 -0.650000 0.000000 900 2 6 5 7 -3.377500 -0.000000 0.000000 900 2 6 6 6 -4.503300 -0.650000 0.000000 900 2 6 7 16 0.000000 -0.650000 0.000000 900 70 8 8 2 1.125800 -0.000000 0.000000 900 2 6 9 15 1.125800 1.300000 0.000000 900 70 8 10 2 2.251700 -0.650000 0.000000 900 2 6 11 7 2.251700 -1.950000 0.000000 900 2 6 12 7 3.377500 -2.600000 0.000000 900 2 6 13 7 4.503300 -1.950000 0.000000 900 2 6 14 2 3.377500 -0.000000 0.000000 900 2 6 15 7 4.503300 -0.650000 0.000000 900 2 6 16 2 3.377500 1.300000 0.000000 900 2 6 17 15 4.503300 1.950000 0.000000 900 70 8 18 17 2.251700 1.950000 0.000000 900 70 8 ::: } m_bond[18] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 7 1 5 4 5 2 6 5 6 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 10 14 2 12 11 12 2 13 12 13 1 14 13 15 2 15 14 15 1 16 14 16 1 17 16 17 2 18 16 18 1 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_2 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[28] { # 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 i_m_color i_m_atomic_number i_m_formal_charge ::: 1 9 -7.317900 0.325000 0.000000 900 2 6 0 2 1 -6.192100 -0.325000 0.000000 900 2 6 0 3 3 -5.066200 -0.975000 0.000000 900 2 6 0 4 6 -4.416200 -2.100800 0.000000 900 2 6 0 5 6 -5.716200 -2.100800 0.000000 900 2 6 0 6 26 -3.940400 -0.325000 0.000000 900 43 7 0 7 5 -2.814600 -0.975000 0.000000 900 2 6 0 8 4 -1.688700 -0.325000 0.000000 900 2 6 0 9 6 -0.562900 -0.975000 0.000000 900 2 6 0 10 5 -3.940400 0.975000 0.000000 900 2 6 0 11 5 -2.814600 1.625000 0.000000 900 2 6 0 12 2 -1.688700 0.975000 0.000000 900 2 6 0 13 25 -0.562900 1.625000 0.000000 900 43 7 0 14 16 0.562900 0.975000 0.000000 900 70 8 0 15 2 1.688700 1.625000 0.000000 900 2 6 0 16 15 1.688700 2.925000 0.000000 900 70 8 0 17 2 2.814600 0.975000 0.000000 900 2 6 0 18 7 2.814600 -0.325000 0.000000 900 2 6 0 19 2 3.940400 -0.975000 0.000000 900 2 6 0 20 31 3.940400 -2.275000 0.000000 900 43 7 1 21 18 5.066200 -2.925000 0.000000 900 70 8 -1 22 15 2.814600 -2.925000 0.000000 900 70 8 0 23 7 5.066200 -0.325000 0.000000 900 2 6 0 24 2 5.066200 0.975000 0.000000 900 2 6 0 25 7 3.940400 1.625000 0.000000 900 2 6 0 26 31 6.192100 1.625000 0.000000 900 43 7 1 27 18 7.317900 0.975000 0.000000 900 70 8 -1 28 15 6.192100 2.925000 0.000000 900 70 8 0 ::: } m_bond[29] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 6 10 1 8 7 8 1 9 8 12 1 10 8 9 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 17 25 1 19 17 18 2 20 18 19 1 21 19 20 1 22 19 23 2 23 20 21 1 24 20 22 2 25 23 24 1 26 24 25 2 27 24 26 1 28 26 27 1 29 26 28 2 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_3 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[12] { # 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 i_m_color i_m_atomic_number ::: 1 9 -3.377500 0.562900 0.000000 900 2 6 2 1 -2.251700 -0.087100 0.000000 900 2 6 3 3 -1.125800 -0.737100 0.000000 900 2 6 4 6 -0.475800 -1.862900 0.000000 900 2 6 5 6 -1.775800 -1.862900 0.000000 900 2 6 6 26 0.000000 -0.087100 0.000000 900 43 7 7 5 0.000000 1.212900 0.000000 900 2 6 8 29 1.125800 1.862900 0.000000 900 43 7 9 5 1.125800 -0.737100 0.000000 900 2 6 10 29 2.251700 -0.087100 0.000000 900 43 7 11 2 2.251700 1.212900 0.000000 900 2 6 12 101 3.377500 1.862900 0.000000 900 13 16 ::: } m_bond[12] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 6 9 1 8 7 8 1 9 8 11 1 10 9 10 1 11 10 11 1 12 11 12 2 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_5 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[27] { # 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 i_m_color i_m_atomic_number ::: 1 9 -6.192100 -0.975000 0.000000 900 2 6 2 1 -5.066200 -0.325000 0.000000 900 2 6 3 3 -3.940400 0.325000 0.000000 900 2 6 4 6 -3.290400 1.450800 0.000000 900 2 6 5 6 -4.590400 1.450800 0.000000 900 2 6 6 29 -2.814600 -0.325000 0.000000 900 43 7 7 2 -1.688800 0.325000 0.000000 900 2 6 8 15 -1.688700 1.625000 0.000000 900 70 8 9 5 -0.562900 -0.325000 0.000000 900 2 6 10 25 0.562900 0.325000 0.000000 900 43 7 11 2 0.562900 1.625000 0.000000 900 2 6 12 7 1.688700 2.275000 0.000000 900 2 6 13 7 -0.562900 2.275000 0.000000 900 2 6 14 7 -0.562900 3.575000 0.000000 900 2 6 15 7 0.562900 4.225000 0.000000 900 2 6 16 7 1.688700 3.575000 0.000000 900 2 6 17 113 1.688700 -0.325000 0.000000 900 13 16 18 15 2.338700 0.800800 0.000000 900 70 8 19 15 1.038700 -1.450800 0.000000 900 70 8 20 2 2.814600 -0.975000 0.000000 900 2 6 21 7 3.940400 -0.325000 0.000000 900 2 6 22 7 5.066200 -0.975000 0.000000 900 2 6 23 2 5.066200 -2.275000 0.000000 900 2 6 24 7 3.940400 -2.925000 0.000000 900 2 6 25 7 2.814600 -2.275000 0.000000 900 2 6 26 16 6.192100 -2.925000 0.000000 900 70 8 27 6 6.192100 -4.225000 0.000000 900 2 6 ::: } m_bond[28] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 17 1 12 11 12 1 13 11 13 2 14 12 16 2 15 13 14 1 16 14 15 2 17 15 16 1 18 17 18 2 19 17 19 2 20 17 20 1 21 20 25 1 22 20 21 2 23 21 22 1 24 22 23 2 25 23 24 1 26 23 26 1 27 24 25 2 28 26 27 1 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_7 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" 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 i_m_color i_m_atomic_number ::: 1 9 -6.755000 1.625000 0.000000 900 2 6 2 1 -5.629200 2.275000 0.000000 900 2 6 3 3 -4.503300 2.925000 0.000000 900 2 6 4 6 -3.853300 4.050800 0.000000 900 2 6 5 6 -5.153300 4.050800 0.000000 900 2 6 6 29 -3.377500 2.275000 0.000000 900 43 7 7 2 -2.251700 2.925000 0.000000 900 2 6 8 15 -2.251700 4.225000 0.000000 900 70 8 9 2 -1.125800 2.275000 0.000000 900 2 6 10 7 -0.000000 2.925000 0.000000 900 2 6 11 7 1.125800 2.275000 0.000000 900 2 6 12 7 -1.125800 0.975000 0.000000 900 2 6 13 7 -0.000000 0.325000 0.000000 900 2 6 14 2 1.125800 0.975000 0.000000 900 2 6 15 5 2.251700 0.325000 0.000000 900 2 6 16 25 2.251700 -0.975000 0.000000 900 43 7 17 2 1.125800 -1.625000 0.000000 900 2 6 18 7 -0.000000 -0.975000 0.000000 900 2 6 19 7 -1.125800 -1.625000 0.000000 900 2 6 20 7 1.125800 -2.925000 0.000000 900 2 6 21 7 -0.000000 -3.575000 0.000000 900 2 6 22 7 -1.125800 -2.925000 0.000000 900 2 6 23 113 3.377500 -1.625000 0.000000 900 13 16 24 15 2.727500 -2.750800 0.000000 900 70 8 25 15 4.027500 -0.499200 0.000000 900 70 8 26 2 4.503300 -2.275000 0.000000 900 2 6 27 7 5.629200 -1.625000 0.000000 900 2 6 28 7 6.755000 -2.275000 0.000000 900 2 6 29 7 6.755000 -3.575000 0.000000 900 2 6 30 7 5.629200 -4.225000 0.000000 900 2 6 31 7 4.503300 -3.575000 0.000000 900 2 6 ::: } m_bond[33] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 9 12 2 11 10 11 2 12 11 14 1 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 1 17 16 17 1 18 16 23 1 19 17 18 1 20 17 20 2 21 18 19 2 22 19 22 1 23 20 21 1 24 21 22 2 25 23 24 2 26 23 25 2 27 23 26 1 28 26 31 1 29 26 27 2 30 27 28 1 31 28 29 2 32 29 30 1 33 30 31 2 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_8 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[26] { # 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 i_m_color i_m_atomic_number i_m_formal_charge ::: 1 9 -6.192100 3.900000 0.000000 900 2 6 0 2 1 -5.066200 3.250000 0.000000 900 2 6 0 3 3 -3.940400 2.600000 0.000000 900 2 6 0 4 6 -3.290400 1.474200 0.000000 900 2 6 0 5 6 -4.590400 1.474200 0.000000 900 2 6 0 6 29 -2.814600 3.250000 0.000000 900 43 7 0 7 113 -1.688700 2.600000 0.000000 900 13 16 0 8 15 -1.038800 3.725800 0.000000 900 70 8 0 9 15 -2.338700 1.474200 0.000000 900 70 8 0 10 2 -0.562900 1.950000 0.000000 900 2 6 0 11 7 0.562900 2.600000 0.000000 900 2 6 0 12 7 1.688700 1.950000 0.000000 900 2 6 0 13 2 1.688700 0.650000 0.000000 900 2 6 0 14 7 0.562900 0.000000 0.000000 900 2 6 0 15 7 -0.562900 0.650000 0.000000 900 2 6 0 16 16 2.814600 0.000000 0.000000 900 70 8 0 17 2 2.814600 -1.300000 0.000000 900 2 6 0 18 2 1.688800 -1.950000 0.000000 900 2 6 0 19 57 0.562900 -1.300000 0.000000 900 9 17 0 20 7 1.688800 -3.250000 0.000000 900 2 6 0 21 7 2.814600 -3.900000 0.000000 900 2 6 0 22 7 3.940400 -3.250000 0.000000 900 2 6 0 23 2 3.940400 -1.950000 0.000000 900 2 6 0 24 31 5.066200 -1.300000 0.000000 900 43 7 1 25 18 6.192100 -1.950000 0.000000 900 70 8 -1 26 15 5.066200 0.000000 0.000000 900 70 8 0 ::: } m_bond[27] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 2 9 7 10 1 10 10 15 1 11 10 11 2 12 11 12 1 13 12 13 2 14 13 14 1 15 13 16 1 16 14 15 2 17 16 17 1 18 17 23 1 19 17 18 2 20 18 19 1 21 18 20 1 22 20 21 2 23 21 22 1 24 22 23 2 25 23 24 1 26 24 25 1 27 24 26 2 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_10 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[12] { # 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 i_m_color i_m_atomic_number ::: 1 9 4.503300 -1.300000 0.000000 900 2 6 2 1 3.377500 -0.650000 0.000000 900 2 6 3 3 2.251700 -0.000000 0.000000 900 2 6 4 6 2.901700 1.125800 0.000000 900 2 6 5 17 1.601700 1.125800 0.000000 900 70 8 6 5 1.125800 -0.650000 0.000000 900 2 6 7 5 0.000000 -0.000000 0.000000 900 2 6 8 7 -1.125800 -0.650000 0.000000 900 2 6 9 2 -2.251700 -0.000000 0.000000 900 2 6 10 6 -2.251700 1.300000 0.000000 900 2 6 11 5 -3.377500 -0.650000 0.000000 900 2 6 12 17 -4.503300 -0.000000 0.000000 900 70 8 ::: } m_bond[11] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 11 12 1 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_11 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" 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 i_m_color i_m_atomic_number ::: 1 9 6.346500 1.364800 0.000000 900 2 6 2 1 5.066200 1.590500 0.000000 900 2 6 3 3 3.786000 1.816300 0.000000 900 2 6 4 5 2.505700 1.590500 0.000000 900 2 6 5 5 4.230600 3.037900 0.000000 900 2 6 6 5 3.395000 4.033700 0.000000 900 2 6 7 5 2.114800 3.808000 0.000000 900 2 6 8 5 1.670100 2.586400 0.000000 900 2 6 9 29 3.786000 0.516300 0.000000 900 43 7 10 2 2.660200 -0.133700 0.000000 900 2 6 11 15 1.534300 0.516300 0.000000 900 70 8 12 2 2.660200 -1.433700 0.000000 900 2 6 13 7 3.786000 -2.083700 0.000000 900 2 6 14 7 3.786000 -3.383700 0.000000 900 2 6 15 7 2.660200 -4.033700 0.000000 900 2 6 16 7 1.534300 -3.383700 0.000000 900 2 6 17 2 1.534300 -2.083700 0.000000 900 2 6 18 2 0.408500 -1.433700 0.000000 900 2 6 19 15 0.408500 -0.133700 0.000000 900 70 8 20 29 -0.717300 -2.083700 0.000000 900 43 7 21 2 -1.843200 -1.433700 0.000000 900 2 6 22 7 -1.843200 -0.133700 0.000000 900 2 6 23 2 -2.969000 0.516300 0.000000 900 2 6 24 3 -2.969000 1.816300 0.000000 900 2 6 25 56 -1.669000 1.816300 0.000000 900 8 9 26 56 -2.319000 2.942100 0.000000 900 8 9 27 56 -4.094800 2.466300 0.000000 900 8 9 28 7 -4.094800 -0.133700 0.000000 900 2 6 29 2 -4.094800 -1.433700 0.000000 900 2 6 30 7 -2.969000 -2.083700 0.000000 900 2 6 31 3 -5.220700 -2.083700 0.000000 900 2 6 32 56 -4.570700 -3.209600 0.000000 900 8 9 33 56 -5.870700 -3.209600 0.000000 900 8 9 34 56 -6.346500 -1.433700 0.000000 900 8 9 ::: } m_bond[36] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 9 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 17 1 14 12 13 2 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 30 1 24 21 22 2 25 22 23 1 26 23 24 1 27 23 28 2 28 24 25 1 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 31 32 1 35 31 33 1 36 31 34 1 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_12 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[27] { # 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 i_m_color i_m_atomic_number ::: 1 9 5.656000 -3.496600 0.000000 900 2 6 2 1 5.211400 -2.275000 0.000000 900 2 6 3 3 4.766700 -1.053400 0.000000 900 2 6 4 5 3.931100 -0.057500 0.000000 900 2 6 5 5 6.047000 -0.827700 0.000000 900 2 6 6 5 6.491600 0.393900 0.000000 900 2 6 7 5 5.656000 1.389800 0.000000 900 2 6 8 5 4.375700 1.164100 0.000000 900 2 6 9 29 3.640900 -1.703400 0.000000 900 43 7 10 2 2.515100 -1.053400 0.000000 900 2 6 11 101 2.515100 0.246600 0.000000 900 13 16 12 29 1.389200 -1.703400 0.000000 900 43 7 13 2 0.263400 -1.053400 0.000000 900 2 6 14 7 0.263400 0.246600 0.000000 900 2 6 15 7 -0.862400 0.896600 0.000000 900 2 6 16 2 -1.988300 0.246600 0.000000 900 2 6 17 7 -1.988300 -1.053400 0.000000 900 2 6 18 7 -0.862400 -1.703400 0.000000 900 2 6 19 113 -3.114100 0.896600 0.000000 900 13 16 20 15 -2.464100 2.022400 0.000000 900 70 8 21 15 -3.764100 -0.229200 0.000000 900 70 8 22 25 -4.239900 1.546600 0.000000 900 43 7 23 5 -4.239900 2.846600 0.000000 900 2 6 24 5 -5.365800 3.496600 0.000000 900 2 6 25 5 -6.491600 2.846600 0.000000 900 2 6 26 5 -6.491600 1.546600 0.000000 900 2 6 27 5 -5.365800 0.896600 0.000000 900 2 6 ::: } m_bond[29] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 9 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 18 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 16 19 1 20 17 18 2 21 19 20 2 22 19 21 2 23 19 22 1 24 22 27 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 ::: } } f_m_ct { s_m_title i_m_ct_format s_knime_origin_directory s_knime_origin_file_name s_knime_origin_hostname ::: mol_13 2 "/Users/bell" "1D_smiles.smi" "clara.schrodinger.com" m_atom[26] { # 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 i_m_color i_m_atomic_number i_m_formal_charge ::: 1 9 5.220700 -1.689800 0.000000 900 2 6 0 2 1 3.940400 -1.915500 0.000000 900 2 6 0 3 3 2.660200 -2.141300 0.000000 900 2 6 0 4 5 1.379900 -1.915500 0.000000 900 2 6 0 5 5 3.104800 -3.362900 0.000000 900 2 6 0 6 5 2.269200 -4.358700 0.000000 900 2 6 0 7 5 0.988900 -4.133000 0.000000 900 2 6 0 8 5 0.544300 -2.911400 0.000000 900 2 6 0 9 29 2.660200 -0.841300 0.000000 900 43 7 0 10 113 1.534300 -0.191300 0.000000 900 13 16 0 11 15 2.184300 0.934600 0.000000 900 70 8 0 12 15 0.884300 -1.317100 0.000000 900 70 8 0 13 2 0.408500 0.458700 0.000000 900 2 6 0 14 7 -0.717300 -0.191300 0.000000 900 2 6 0 15 7 -1.843200 0.458700 0.000000 900 2 6 0 16 2 -1.843200 1.758700 0.000000 900 2 6 0 17 2 -0.717300 2.408700 0.000000 900 2 6 0 18 7 0.408500 1.758700 0.000000 900 2 6 0 19 31 -0.717300 3.708700 0.000000 900 43 7 1 20 18 -1.843200 4.358700 0.000000 900 70 8 -1 21 15 0.408500 4.358700 0.000000 900 70 8 0 22 49 -2.969000 2.408700 0.000000 900 13 16 0 23 3 -4.094800 1.758700 0.000000 900 2 6 0 24 6 -3.444800 0.632900 0.000000 900 2 6 0 25 6 -4.744800 0.632900 0.000000 900 2 6 0 26 6 -5.220700 2.408700 0.000000 900 2 6 0 ::: } m_bond[27] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 9 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 2 13 10 13 1 14 13 18 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 16 22 1 20 17 18 2 21 17 19 1 22 19 20 1 23 19 21 2 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 ::: } }