STDPC001400
                    3D
 Structure written by MMmdl.
 15 14  0  0  1  0            999 V2000
   -2.0803    1.2809    0.0000 C   0  0  0  0  0  0
   -0.5621    1.4175   -0.0000 C   0  0  0  0  0  0
   -0.0241    2.5259    0.0000 O   0  0  0  0  0  0
    0.0663    0.2244   -0.0000 O   0  0  0  0  0  0
    1.4847    0.1565   -0.0000 C   0  0  0  0  0  0
    2.0133   -1.5758   -0.0000 S   0  0  0  0  0  0
    3.8087   -1.3375    0.0000 C   0  0  0  0  0  0
   -2.3861    0.2341   -0.0000 H   0  0  0  0  0  0
   -2.4993    1.7607   -0.8844 H   0  0  0  0  0  0
   -2.4993    1.7607    0.8844 H   0  0  0  0  0  0
    1.8891    0.6504   -0.8850 H   0  0  0  0  0  0
    1.8891    0.6504    0.8850 H   0  0  0  0  0  0
    4.3166   -2.3020   -0.0000 H   0  0  0  0  0  0
    4.1188   -0.7827    0.8855 H   0  0  0  0  0  0
    4.1188   -0.7827   -0.8855 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
M  END
> <s_m_entry_id>
12212

> <s_m_entry_name>
structure generation_with STDDB ID and smile.8869

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
12212

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W0NIM11DKD1PKU9bQ0gyXVNbQ0gzXQ==

> <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 compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
-0.625071275737524

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC001400-1

> <r_lp_tautomer_probability>
1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
