STDPC008460
                    3D
 Structure written by MMmdl.
  6  5  0  0  1  0            999 V2000
    0.1860    0.2921    0.2532 C   0  0  0  0  0  0
   -0.3214    0.7128    1.2888 O   0  0  0  0  0  0
   -0.1090    0.8124   -0.9701 O   0  0  0  0  0  0
    1.0859   -0.7298    0.2418 O   0  0  0  0  0  0
   -0.7457    1.5278   -0.9124 H   0  0  0  0  0  0
    1.2621   -1.0634    1.1240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
M  END
> <s_m_entry_id>
2674

> <s_m_entry_name>
structure generation_with STDDB ID and smile.1881

> <s_m_Source_Path>
/home/mayank/ket/ligprep_1

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
2674

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W09IXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLW50JywgJy1tYScsICcyMDAnLCAnLWltYWUnLCAnPGluZmlsZS5tYWU+JywgJy1vbWFlJywgJzxvdXRmaWxlLm1hZT4n

> <r_epik_Ionization_Penalty>
  0.9956

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.9956

> <r_epik_State_Penalty>
  1.0439

> <r_epik_Charging_Adjusted_Penalty>
1.04394161886019

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_epik_Chemistry_Notes>
This is carbonic acid which has a microscopic pka value of about 3.8 however its equilibrium with CO2 as a lewis acid yields a pKa of about 6.35.

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
-8.03810909878796

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC008460-2

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
