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2.sdf
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3D
Schrodinger Suite 2021-1.
26 26 0 0 1 0 999 V2000
-2.2988 1.2939 -0.0895 C 0 0 0 0 0 0
-0.7772 1.4876 -0.0883 C 0 0 0 0 0 0
-0.0162 0.1706 0.1696 C 0 0 0 0 0 0
1.5125 0.3014 0.1734 C 0 0 0 0 0 0
2.0829 1.3734 -0.0513 O 0 0 0 0 0 0
2.1118 -0.8895 0.4481 O 0 0 0 0 0 0
3.4859 -0.9690 0.5053 C 0 0 0 0 0 0
4.1717 -1.6232 -0.5177 C 0 0 0 0 0 0
5.5580 -1.7370 -0.4659 C 0 0 0 0 0 0
6.2777 -1.2074 0.6150 C 0 0 0 0 0 0
5.5771 -0.5636 1.6452 C 0 0 0 0 0 0
4.1909 -0.4491 1.5945 C 0 0 0 0 0 0
7.7555 -1.3295 0.6692 N 0 3 0 0 0 0
8.3511 -0.8457 1.6278 O 0 0 0 0 0 0
8.3319 -1.9104 -0.2464 O 0 5 0 0 0 0
-2.8106 2.2390 -0.2734 H 0 0 0 0 0 0
-2.6496 0.9086 0.8685 H 0 0 0 0 0 0
-2.6080 0.5936 -0.8662 H 0 0 0 0 0 0
-0.4733 1.9140 -1.0459 H 0 0 0 0 0 0
-0.5139 2.2248 0.6721 H 0 0 0 0 0 0
-0.3271 -0.2453 1.1285 H 0 0 0 0 0 0
-0.2933 -0.5608 -0.5901 H 0 0 0 0 0 0
3.6307 -2.0412 -1.3542 H 0 0 0 0 0 0
6.0672 -2.2427 -1.2735 H 0 0 0 0 0 0
6.1009 -0.1489 2.4942 H 0 0 0 0 0 0
3.6643 0.0464 2.3973 H 0 0 0 0 0 0
1 2 1 0 0 0
1 16 1 0 0 0
1 17 1 0 0 0
1 18 1 0 0 0
2 3 1 0 0 0
2 19 1 0 0 0
2 20 1 0 0 0
3 4 1 0 0 0
3 21 1 0 0 0
3 22 1 0 0 0
4 5 2 0 0 0
4 6 1 0 0 0
6 7 1 0 0 0
7 12 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
8 23 1 0 0 0
9 10 2 0 0 0
9 24 1 0 0 0
10 11 1 0 0 0
10 13 1 0 0 0
11 12 2 0 0 0
11 25 1 0 0 0
12 26 1 0 0 0
13 14 2 0 0 0
13 15 1 0 0 0
M CHG 2 13 1 15 -1
M END
> <s_m_entry_id>
2
> <s_m_entry_name>
CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11bQ0gyXVtDSDJdQyg9TylPYzFbY0hdW2NIXWMoW04rXSg9TylbTy1dKVtjSF1bY0hdMQ==
> <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>
2
> <s_lp_Force_Field>
OPLS3e
> <r_lp_Energy>
17.935119
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
CE1_75834-1
> <s_m_job_name>
ligprep_16
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
2.mae
> <i_m_Source_File_Index>
1
> <r_lp_tautomer_probability>
1
$$$$