h2o.mae

{ 
  s_m_m2io_version
  :::
  2.0.0 
} 

f_m_ct { 
  s_m_title
  i_m_source_file_index
  i_lp_mmshare_version
  i_f3d_flags
  r_f3d_energy
  r_lp_tautomer_probability
  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_m_ct_format
  :::
  "" 
   1
   35015
   0
   0
   1
   2.57858908394118e-28
   1
   3.37511050929606e-06
   1
   0
   1
   1
   1
   2
  m_depend[9] { 
    # First column is dependency index #
    i_m_depend_dependency
    s_m_depend_property
    :::
    1 10 r_lp_tautomer_probability 
    2 20 r_mmod_Potential_Energy-OPLS-2005 
    3 20 b_mmod_Minimization_Converged-OPLS-2005 
    4 20 r_mmod_RMS_Derivative-OPLS-2005 
    5 20 i_mmod_Times_Found-OPLS-2005 
    6 20 r_mmod_Relative_Potential_Energy-OPLS-2005 
    7 20 b_mmod_Chiralities_Consistent-OPLS-2005 
    8 20 i_mmod_Conformation-OPLS-2005 
    9 10 i_mmod_Serial_Number-OPLS-2005 
    :::
  } 
  m_atom[3] { 
    # 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
    r_m_charge1
    r_m_charge2
    i_m_atomic_number
    i_m_Hcount
    :::
    1 16 0.056727 0.167908 0.081376 900 70 -0.82000 -0.82000 8 2
    2 42 0.933089 0.645508 0.143731 900 21 0.41000 0.41000 1 0
    3 42 -0.294750 -0.005171 1.001434 900 21 0.41000 0.41000 1 0
    :::
  } 
  m_bond[2] { 
    # First column is bond index #
    i_m_from
    i_m_to
    i_m_order
    :::
    1 1 2 1
    2 1 3 1
    :::
  } 
}