STDPC007855
                    3D
 Structure written by MMmdl.
 15 15  0  0  1  0            999 V2000
   -0.6324   -0.6979   -1.2455 C   0  0  0  0  0  0
   -0.0336   -0.1306    0.0437 C   0  0  2  0  0  0
   -0.6918    1.1050    0.2266 O   0  0  0  0  0  0
   -1.6638    1.2956   -0.7428 C   0  0  0  0  0  0
   -1.6370    0.2188   -1.6144 O   0  0  0  0  0  0
    1.4865    0.1188   -0.0163 C   0  0  0  0  0  0
    1.9855    0.4964    1.2508 O   0  0  0  0  0  0
   -1.0544   -1.6849   -1.0532 H   0  0  0  0  0  0
    0.1199   -0.7720   -2.0320 H   0  0  0  0  0  0
   -0.2692   -0.7872    0.8835 H   0  0  0  0  0  0
   -2.6469    1.3781   -0.2777 H   0  0  0  0  0  0
   -1.4724    2.2215   -1.2858 H   0  0  0  0  0  0
    2.0078   -0.7877   -0.3254 H   0  0  0  0  0  0
    1.7290    0.8915   -0.7470 H   0  0  0  0  0  0
    2.9278    0.6621    1.1720 H   0  0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  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
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
M  END
> <s_m_entry_id>
3543

> <s_m_entry_name>
structure generation_with STDDB ID and smile.2476

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
3543

> <i_lp_mmshare_version>
43012

> <i_f3d_flags>
0

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdT1tDSDJdTzE=

> <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>
-14.2110653140996

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
STDPC007855-1

> <r_lp_tautomer_probability>
1

> <s_m_subgroup_title>
ligprep_1-out

> <s_m_subgroupid>
ligprep_1-out

> <b_m_subgroup_collapsed>
0

$$$$
