STDPC007636
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
   -0.6899    1.2486    0.0001 C   0  0  0  0  0  0
   -2.0429    1.2731   -0.0009 C   0  0  0  0  0  0
   -2.7671   -0.0051   -0.0017 N   0  3  0  0  0  0
   -4.1621   -0.0116   -0.0027 O   0  0  0  0  0  0
   -2.0313   -1.2771   -0.0014 C   0  0  0  0  0  0
   -0.6783   -1.2410   -0.0004 C   0  0  0  0  0  0
   -0.0293    0.0071    0.0005 N   0  0  0  0  0  0
    1.3382    0.0180   -0.0005 O   0  0  0  0  0  0
   -0.0573    2.1263    0.0008 H   0  0  0  0  0  0
   -2.6259    2.1827   -0.0010 H   0  0  0  0  0  0
   -2.6065   -2.1916   -0.0019 H   0  0  0  0  0  0
   -0.0403   -2.1142   -0.0001 H   0  0  0  0  0  0
    1.5348   -0.9217    0.0001 H   0  0  0  0  0  0
  1  7  1  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
M  CHG  1   3   1
M  END
> <s_m_entry_id>
3859

> <s_m_entry_name>
structure generation_with STDDB ID and smile.2695

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
3859

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdbihbT0hdKVtjSF1bY0hdW24rXTE9Tw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLW50JywgJy1tYScsICcyMDAnLCAnLWltYWUnLCAnPGluZmlsZS5tYWU+JywgJy1vbWFlJywgJzxvdXRmaWxlLm1hZT4n

> <r_epik_Ionization_Penalty>
  0.0010

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0010

> <r_epik_State_Penalty>
  0.0030

> <r_epik_Charging_Adjusted_Penalty>
0.0030033435708445

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_epik_Chemistry_Notes>
This compound has a N-S or N-O group and may undergo hydrolysis at high or low pH.

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
15.5402898531077

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC007636-1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
