STDPC004518
                    3D
 Structure written by MMmdl.
 18 17  0  0  1  0            999 V2000
   -0.3702    1.5001    0.0000 C   0  0  0  0  0  0
   -0.1037   -0.0084    0.0000 C   0  0  0  0  0  0
    1.2987   -0.2411    0.0000 O   0  0  0  0  0  0
    1.7847   -1.4974    0.0000 C   0  0  0  0  0  0
    1.1191   -2.5375   -0.0000 O   0  0  0  0  0  0
    3.1289   -1.4121    0.0000 O   0  0  0  0  0  0
    3.9279   -2.5879    0.0000 C   0  0  0  0  0  0
    5.4094   -2.1977    0.0000 C   0  0  0  0  0  0
   -1.4411    1.7038   -0.0000 H   0  0  0  0  0  0
    0.0586    1.9768   -0.8820 H   0  0  0  0  0  0
    0.0586    1.9768    0.8820 H   0  0  0  0  0  0
   -0.5583   -0.4661    0.8803 H   0  0  0  0  0  0
   -0.5583   -0.4661   -0.8803 H   0  0  0  0  0  0
    3.7030   -3.1925    0.8803 H   0  0  0  0  0  0
    3.7030   -3.1925   -0.8803 H   0  0  0  0  0  0
    6.0430   -3.0846    0.0000 H   0  0  0  0  0  0
    5.6624   -1.6085    0.8820 H   0  0  0  0  0  0
    5.6624   -1.6085   -0.8820 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
> <s_m_entry_id>
8095

> <s_m_entry_name>
structure generation_with STDDB ID and smile.5765

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
8095

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W0NIM11bQ0gyXU9DKD1PKU9bQ0gyXVtDSDNd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLW50JywgJy1tYScsICcyMDAnLCAnLWltYWUnLCAnPGluZmlsZS5tYWU+JywgJy1vbWFlJywgJzxvdXRmaWxlLm1hZT4n

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH. 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>
2.18328265011254

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC004518-1

> <r_lp_tautomer_probability>
1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
