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135.sdf
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135
3D
Schrodinger Suite 2021-1.
68 70 0 0 1 0 999 V2000
-1.5805 2.8103 -2.2856 C 0 0 0 0 0 0
-2.3464 1.9710 -1.2423 C 0 0 0 0 0 0
-1.8981 2.1156 0.2481 C 0 0 0 0 0 0
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-2.6707 1.0836 1.1090 C 0 0 0 0 0 0
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0.3513 2.5951 1.0920 O 0 0 0 0 0 0
0.0395 0.7158 -0.1958 O 0 0 0 0 0 0
1.3876 0.2531 -0.1275 C 0 0 1 0 0 0
1.7240 -0.4642 1.1921 C 0 0 0 0 0 0
3.2570 -0.6155 1.3413 C 0 0 2 0 0 0
3.8670 -1.1311 0.0384 C 0 0 0 0 0 0
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1.5567 -0.3932 -4.4353 H 0 0 0 0 0 0
0.0859 -1.3281 -4.6584 H 0 0 0 0 0 0
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-3.2494 -6.5210 -1.0396 H 0 0 0 0 0 0
-1.6529 -7.0203 0.7052 H 0 0 0 0 0 0
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-2.4112 -7.6966 -2.7691 H 0 0 0 0 0 0
4.7123 -1.5888 2.6498 H 0 0 0 0 0 0
3.2666 -2.5529 2.3588 H 0 0 0 0 0 0
3.2043 -1.1731 3.4505 H 0 0 0 0 0 0
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M END
> <s_m_entry_id>
135
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11bQ0gyXUMoW0NIM10pKFtDSDNdKUMoPU8pT1tDQEBIXShbQ0gyXVtDQEhdKFtDSF09MSlbQ0gzXSlbQ0BASF0oQzEyKVtDQEhdKFtDQEBIXShbQ0gzXSlbQ0hdPVtDSF0yKVtDSDJdW0NIMl1bQ0BASF0zW0NIMl1bQ0BASF0oW09IXSlbQ0gyXUMoPU8pTzM=
> <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>
25.03822
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
296-1
> <s_m_job_name>
ligprep_10
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
135.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.
$$$$