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105.sdf
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105
3D
Schrodinger Suite 2021-1.
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M END
> <s_m_entry_id>
105
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11PYzFjKE9bQ0gzXSlbY0hdYyhbY0hdYzFPW0NIM10pL1tDSF09W0NIXVxjMltjSF1bY0hdYyhPW0NIM10pYyhbY0hdMilbTkhdW0NIMl1bQ0gyXVtDQEhdKFtPSF0pQyg9TylbTkhdW0NAQEhdKFtDSDJdW0NIXShbQ0gzXSlbQ0gzXSlDKD1PKU9bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdMw==
> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=
> <r_epik_Ionization_Penalty>
0.0006
> <r_epik_Ionization_Penalty_Charging>
0.0000
> <r_epik_Ionization_Penalty_Neutral>
0.0006
> <r_epik_State_Penalty>
0.0004
> <r_epik_Charging_Adjusted_Penalty>
0.000353235826710203
> <i_epik_Tot_Q>
0
> <i_epik_Tot_abs_Q>
0
> <s_lp_Force_Field>
OPLS3e
> <r_lp_Energy>
71.107046
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
M129-1
> <s_m_job_name>
ligprep_4
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
105.mae
> <i_m_Source_File_Index>
1
> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.
$$$$