STDPC004481
                    3D
 Structure written by MMmdl.
 16 17  0  0  1  0            999 V2000
   -0.0032   -0.8146   -3.6214 C   0  0  0  0  0  0
    0.0158   -2.2061   -3.5536 C   0  0  0  0  0  0
    0.0304   -2.8598   -2.3223 C   0  0  0  0  0  0
    0.0260   -2.1098   -1.1213 C   0  0  0  0  0  0
    0.0065   -0.6833   -1.1970 C   0  0  0  0  0  0
   -0.0080   -0.0450   -2.4595 C   0  0  0  0  0  0
    0.0031   -0.0010    0.0426 C   0  0  0  0  0  0
    0.0172   -0.6272    1.2434 N   0  0  0  0  0  0
    0.0351   -1.9817    1.1937 C   0  0  0  0  0  0
    0.0403   -2.7595    0.0797 N   0  0  0  0  0  0
   -0.0142   -0.3275   -4.5854 H   0  0  0  0  0  0
    0.0193   -2.7850   -4.4655 H   0  0  0  0  0  0
    0.0451   -3.9396   -2.2794 H   0  0  0  0  0  0
   -0.0228    1.0339   -2.5151 H   0  0  0  0  0  0
   -0.0113    1.0791    0.0622 H   0  0  0  0  0  0
    0.0465   -2.4986    2.1418 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
M  END
> <s_m_entry_id>
8139

> <s_m_entry_name>
structure generation_with STDDB ID and smile.5802

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
8139

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMilbY0hdbltjSF1uMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLW50JywgJy1tYScsICcyMDAnLCAnLWltYWUnLCAnPGluZmlsZS5tYWU+JywgJy1vbWFlJywgJzxvdXRmaWxlLm1hZT4n

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <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 contains an electron-poor aromatic ring that is susceptible to covalent hydrolysis at low pH, typically resulting in measured values for nitrogen ring protonation that are around two units higher than predicted values.

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
20.8210991498945

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC004481-1

> <r_lp_tautomer_probability>
1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
