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165.sdf
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165
3D
Schrodinger Suite 2021-1.
97100 0 0 1 0 999 V2000
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M END
> <s_m_entry_id>
165
> <s_m_entry_name>
327.1
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11bQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl1PQyg9TylbQ0gyXVtDQEhdKFtPSF0pW0NIMl1bQ0BIXShbT0hdKVtDSDJdW0NIMl1uMWMoLWMyW2NIXVtjSF1jKEYpW2NIXVtjSF0yKWMoLWMzW2NIXVtjSF1bY0hdW2NIXVtjSF0zKWMoYzFbQ0hdKFtDSDNdKVtDSDNdKUMoPU8pW05IXWM0W2NIXVtjSF1bY0hdW2NIXVtjSF00
> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=
> <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_lp_Force_Field>
OPLS3e
> <r_lp_Energy>
47.412608
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
heptyl (3R,5R)7[2(4fluorophenyl)3phenyl4 (phenylcarbamoyl)5(propan2yl)1Hpyrrol1yl] 3,5dihydroxyheptanoate-1
> <s_m_job_name>
ligprep_41
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
165.mae
> <i_m_Source_File_Index>
1
> <r_lp_tautomer_probability>
1
> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.
$$$$