{
  s_m_m2io_version
  :::
  2.0.0 
} 

f_m_ct { 
  s_m_title
  s_m_entry_name
  r_mmod_Potential_Energy-OPLS-2005
  b_mmod_Minimization_Converged-OPLS-2005
  r_mmod_RMS_Derivative-OPLS-2005
  i_mmod_Times_Found-OPLS-2005
  r_mmod_Relative_Potential_Energy-OPLS-2005
  b_mmod_Chiralities_Consistent-OPLS-2005
  i_mmod_Conformation-OPLS-2005
  i_mmod_Serial_Number-OPLS-2005
  i_sd_Mol\_ID
  s_sd_Formula
  r_sd_MolWeight
  i_sd_SchIID
  s_sd_Source
  i_sd_Source\_ID
  s_sd_Chemical_Name
  r_sd_pKa\_1
  i_sd_Temp\_1
  s_sd_Assessment\_1
  s_sd_Identifier\_1
  s_user_Data_Set
  s_m_entry_id
  :::
  2:Acids 
  ligprep-out.2 
      1.90448498725891 
  0     
      10.1268978118896 
  1     
                     0 
  1     
  1     
  2     
  2     
  CH2N2O4 
             106.03758 
  2     
  SB79 
  2008  
  "Methane, dinitro-" 
                  3.57 
  25    
  Approx. 
  methane_nitro_nitro 
  Acids 
  2 
  m_depend[8] { 
    # First column is dependency index #
    i_m_depend_dependency
    s_m_depend_property
    :::
    1         20 r_mmod_Potential_Energy-OPLS-2005 
    2         20 b_mmod_Minimization_Converged-OPLS-2005 
    3         20 r_mmod_RMS_Derivative-OPLS-2005 
    4         20 i_mmod_Times_Found-OPLS-2005 
    5         20 r_mmod_Relative_Potential_Energy-OPLS-2005 
    6         20 b_mmod_Chiralities_Consistent-OPLS-2005 
    7         20 i_mmod_Conformation-OPLS-2005 
    8         10 i_mmod_Serial_Number-OPLS-2005 
    :::
  } 
  m_atom[9] { 
    # 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        3    2.454867   -0.068087    0.028385   900 " " X " "    2   0.28000   0.28000 "UNK " "    " "    "    6   0    0    1 "" 0     
    2       31    3.682039    0.774771   -0.121640   900 " " X " "   43   0.54000   0.54000 "UNK " "    " "    "    7   1    0    1 "" 0     
    3       15    3.664435    1.669564   -0.966160   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8   0    0    1 "" 0     
    4       18    4.640647    0.508696    0.600789   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8  -1    0    1 "" 0     
    5       31    1.220234    0.767491    0.155745   900 " " X " "   43   0.54000   0.54000 "UNK " "    " "    "    7   1    0    1 "" 0     
    6       15    1.203396    1.634407    1.028171   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8   0    0    1 "" 0     
    7       18    0.292550    0.524092   -0.612877   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8  -1    0    1 "" 0     
    8       41    2.368701   -0.700720   -0.855635   900 " " X " "   21   0.06000   0.06000 "UNK " "    " "    "    1   0    0    1 "" 0     
    9       41    2.546380   -0.674243    0.930770   900 " " X " "   21   0.06000   0.06000 "UNK " "    " "    "    1   0    0    1 "" 0     
    :::
  } 
  m_bond[16] { 
    # First column is bond index #
    i_m_from
    i_m_to
    i_m_order
    i_m_from_rep
    i_m_to_rep
    :::
    1          1      2   1 1 1 
    2          1      5   1 1 1 
    3          1      8   1 1 1 
    4          1      9   1 1 1 
    5          2      1   1 1 1 
    6          2      3   2 1 1 
    7          2      4   1 1 1 
    8          3      2   2 1 1 
    9          4      2   1 1 1 
    10         5      1   1 1 1 
    11         5      6   2 1 1 
    12         5      7   1 1 1 
    13         6      5   2 1 1 
    14         7      5   1 1 1 
    15         8      1   1 1 1 
    16         9      1   1 1 1 
    :::
  } 
} 

f_m_ct { 
  s_m_title
  s_m_entry_name
  r_mmod_Potential_Energy-OPLS-2005
  b_mmod_Minimization_Converged-OPLS-2005
  r_mmod_RMS_Derivative-OPLS-2005
  i_mmod_Times_Found-OPLS-2005
  r_mmod_Relative_Potential_Energy-OPLS-2005
  b_mmod_Chiralities_Consistent-OPLS-2005
  i_mmod_Conformation-OPLS-2005
  i_mmod_Serial_Number-OPLS-2005
  i_sd_Mol\_ID
  s_sd_Formula
  r_sd_MolWeight
  i_sd_SchIID
  s_sd_Source
  i_sd_Source\_ID
  s_sd_Chemical_Name
  r_sd_pKa\_1
  i_sd_Temp\_1
  s_sd_Assessment\_1
  s_sd_Identifier\_1
  s_user_Data_Set
  s_m_entry_id
  :::
  3:Acids 
  ligprep-out.3 
      0.36353063583374 
  0     
     0.394437789916992 
  1     
                     0 
  1     
  1     
  3     
  3     
  CH3NO2 
              61.04002 
  3     
  SB79 
  2009  
  "Methane, nitro-" 
                 10.24 
  25    
  Approx. 
  methane_nitro 
  Acids 
  3 
  m_depend[8] { 
    # First column is dependency index #
    i_m_depend_dependency
    s_m_depend_property
    :::
    1         20 r_mmod_Potential_Energy-OPLS-2005 
    2         20 b_mmod_Minimization_Converged-OPLS-2005 
    3         20 r_mmod_RMS_Derivative-OPLS-2005 
    4         20 i_mmod_Times_Found-OPLS-2005 
    5         20 r_mmod_Relative_Potential_Energy-OPLS-2005 
    6         20 b_mmod_Chiralities_Consistent-OPLS-2005 
    7         20 i_mmod_Conformation-OPLS-2005 
    8         10 i_mmod_Serial_Number-OPLS-2005 
    :::
  } 
  m_atom[7] { 
    # 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        3    2.130632    2.462572    0.019139   900 " " X " "    2   0.02000   0.02000 "UNK " "    " "    "    6   0    0    1 "" 0     
    2       31    1.375937    1.174885    0.028298   900 " " X " "   43   0.54000   0.54000 "UNK " "    " "    "    7   1    0    1 "" 0     
    3       15    2.019597    0.136895   -0.075313   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8   0    0    1 "" 0     
    4       18    0.156828    1.237457    0.136330   900 " " X " "   70  -0.37000  -0.37000 "UNK " "    " "    "    8  -1    0    1 "" 0     
    5       41    3.196829    2.244744    0.089627   900 " " X " "   21   0.06000   0.06000 "UNK " "    " "    "    1   0    0    1 "" 0     
    6       41    1.902515    2.975416   -0.915329   900 " " X " "   21   0.06000   0.06000 "UNK " "    " "    "    1   0    0    1 "" 0     
    7       41    1.801453    3.051384    0.875647   900 " " X " "   21   0.06000   0.06000 "UNK " "    " "    "    1   0    0    1 "" 0     
    :::
  } 
  m_bond[12] { 
    # First column is bond index #
    i_m_from
    i_m_to
    i_m_order
    i_m_from_rep
    i_m_to_rep
    :::
    1          1      2   1 1 1 
    2          1      5   1 1 1 
    3          1      6   1 1 1 
    4          1      7   1 1 1 
    5          2      1   1 1 1 
    6          2      3   2 1 1 
    7          2      4   1 1 1 
    8          3      2   2 1 1 
    9          4      2   1 1 1 
    10         5      1   1 1 1 
    11         6      1   1 1 1 
    12         7      1   1 1 1 
    :::
  } 
} 

