STDPC007273
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
    1.6619   -1.1100  -11.0018 C   0  0  0  0  0  0
    2.3203   -2.4895  -10.8126 C   0  0  0  0  0  0
    3.6053   -2.8575  -12.0448 S   0  0  0  0  0  0
    4.6807   -1.4466  -11.6683 C   0  0  0  0  0  0
    3.9511    0.1777  -12.0116 S   0  0  0  0  0  0
    2.6132    0.0817  -10.7845 C   0  0  0  0  0  0
    0.8300   -1.0229  -10.3021 H   0  0  0  0  0  0
    1.2178   -1.0485  -11.9963 H   0  0  0  0  0  0
    2.7787   -2.5670   -9.8260 H   0  0  0  0  0  0
    1.5734   -3.2806  -10.8838 H   0  0  0  0  0  0
    5.0164   -1.4962  -10.6320 H   0  0  0  0  0  0
    5.5639   -1.5403  -12.3001 H   0  0  0  0  0  0
    2.0635    1.0218  -10.8368 H   0  0  0  0  0  0
    3.0749    0.0328   -9.7976 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
> <s_m_entry_id>
4306

> <s_m_entry_name>
structure generation_with STDDB ID and smile.3057

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
4306

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W0NIMl0xW0NIMl1TW0NIMl1TW0NIMl0x

> <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 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>
0.84550174253956

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC007273-1

> <r_lp_tautomer_probability>
1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
