M177
  PyMOL2.3          3D                             0

 68 73  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>
716

>  <s_m_entry_name>
com.8

>  <s_m_Source_Path>
C:\Users\86173\Desktop\fep_new\glide-dock_SP_2_001

>  <s_m_Source_File>


>  <2_pv.maegz>


>  <i_m_Source_File_Index>
154

>  <chiral flag>
1

>  <version>
0

>  <s_i_glide_gridfile>
glide-grid_1

>  <i_i_glide_lignum>
8

>  <i_i_glide_rotatable_bonds>
8

>  <r_i_docking_score>
-10.682435

>  <r_i_glide_ligand_efficiency>
-0.281117

>  <r_i_glide_ligand_efficiency_sa>
-0.945107

>  <r_i_glide_ligand_efficiency_ln>
-2.303447

>  <r_i_glide_gscore>
-10.691235

>  <r_i_glide_lipo>
-4.882156

>  <r_i_glide_hbond>
-0.802014

>  <r_i_glide_metal>
0

>  <r_i_glide_rewards>
-0.564840

>  <r_i_glide_evdw>
-53.919899

>  <r_i_glide_ecoul>
-13.760069

>  <r_i_glide_erotb>
0.572922

>  <r_i_glide_esite>
-0.255141

>  <r_i_glide_emodel>
-132.644182

>  <r_i_glide_energy>
-67.679968

>  <r_i_glide_einternal>
4.370694

>  <i_i_glide_confnum>
267

>  <i_i_glide_posenum>
1177

>  <r_i_glide_eff_state_penalty>
0.008800

>  <i_lp_mmshare_version>
41011

>  <i_f3d_flags>
0

>  <s_epik_input>
W0hdL049QyhcW05IMl0pW05IXVtDSDJdW0NIMl1bQ0gyXU9jKG4xKW5jKE4oW0NIMl1bQ0BIXTIzKVtDSDJdW0NASF0oW05IXTMpW0NIMl1bQ0gyXTIpYyhjMTQpW2NIXW5jKGM0RiktYyhbY0hdW2NIXVtjSF01KWMoYzU2KWMoQ2wpW2NIXVtjSF1bY0hdNg==

>  <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

>  <r_epik_Ionization_Penalty>
0.014700

>  <r_epik_Ionization_Penalty_Charging>
0.014100

>  <r_epik_Ionization_Penalty_Neutral>
0.000600

>  <r_epik_State_Penalty>
0.008800

>  <r_epik_Charging_Adjusted_Penalty>
0.022867

>  <i_epik_Tot_Q>
2

>  <i_epik_Tot_abs_Q>
2

>  <s_lp_Force_Field>
OPLS3

>  <r_lp_Energy>
75.420077

>  <b_lp_Chiralities_Consistent>
1

>  <s_lp_Variant>
M177-1

>  <r_lp_tautomer_probability>
1

>  <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

>  <s_m_subgroupid>


>  <2_pv>


>  <s_m_subgroup_title>


>  <b_m_subgroup_collapsed>
0

> <exp_dG>
-9.17
$$$$