PlantAI-dev/tools/pymol-open-source/testing/data/1d_smiles.mae

{
  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
  :::
 } 
}