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149.sdf
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3D
Schrodinger Suite 2021-1.
33 35 0 0 1 0 999 V2000
0.0026 0.3482 0.0051 C 0 0 0 0 0 0
1.5280 0.3959 -0.0819 C 0 0 0 0 0 0
2.0448 0.1635 -1.5105 C 0 0 0 0 0 0
-0.6574 1.3772 0.1683 O 0 0 0 0 0 0
-0.4804 -0.9201 -0.1083 O 0 0 0 0 0 0
-1.8395 -1.1368 -0.0313 C 0 0 0 0 0 0
-2.4933 -1.3194 1.2051 C 0 0 0 0 0 0
-3.8768 -1.5422 1.2145 C 0 0 0 0 0 0
-4.5997 -1.5921 0.0238 C 0 0 0 0 0 0
-3.9472 -1.4238 -1.1948 C 0 0 0 0 0 0
-2.5722 -1.2012 -1.2218 C 0 0 0 0 0 0
-0.9959 -0.8893 4.7984 C 0 0 0 0 0 0
-2.4169 -0.4139 3.8799 S 0 0 0 0 0 0
-1.7619 -1.2933 2.5109 C 0 0 0 0 0 0
-0.6112 -1.8798 2.7068 N 0 0 0 0 0 0
-0.1527 -1.6765 3.9697 C 0 0 0 0 0 0
1.0555 -2.1797 4.4761 C 0 0 0 0 0 0
1.3947 -1.8854 5.7980 C 0 0 0 0 0 0
0.5609 -1.1118 6.6053 C 0 0 0 0 0 0
-0.6453 -0.6009 6.1245 C 0 0 0 0 0 0
1.8708 1.3668 0.2779 H 0 0 0 0 0 0
1.9423 -0.3510 0.5960 H 0 0 0 0 0 0
3.1337 0.2080 -1.5352 H 0 0 0 0 0 0
1.6700 0.9207 -2.2008 H 0 0 0 0 0 0
1.7492 -0.8151 -1.8919 H 0 0 0 0 0 0
-4.4008 -1.6877 2.1480 H 0 0 0 0 0 0
-5.6653 -1.7666 0.0462 H 0 0 0 0 0 0
-4.5061 -1.4674 -2.1178 H 0 0 0 0 0 0
-2.0727 -1.0719 -2.1710 H 0 0 0 0 0 0
1.7107 -2.7811 3.8630 H 0 0 0 0 0 0
2.3210 -2.2648 6.2043 H 0 0 0 0 0 0
0.8560 -0.9042 7.6235 H 0 0 0 0 0 0
-1.2851 -0.0026 6.7567 H 0 0 0 0 0 0
1 2 1 0 0 0
1 4 2 0 0 0
1 5 1 0 0 0
2 3 1 0 0 0
2 21 1 0 0 0
2 22 1 0 0 0
3 23 1 0 0 0
3 24 1 0 0 0
3 25 1 0 0 0
5 6 1 0 0 0
6 7 2 0 0 0
6 11 1 0 0 0
7 8 1 0 0 0
7 14 1 0 0 0
8 9 2 0 0 0
8 26 1 0 0 0
9 10 1 0 0 0
9 27 1 0 0 0
10 11 2 0 0 0
10 28 1 0 0 0
11 29 1 0 0 0
12 13 1 0 0 0
12 16 2 0 0 0
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13 14 1 0 0 0
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17 18 2 0 0 0
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18 31 1 0 0 0
19 20 2 0 0 0
19 32 1 0 0 0
20 33 1 0 0 0
M END
> <s_m_entry_id>
149
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11bQ0gyXUMoPU8pT2MxYyhbY0hdW2NIXVtjSF1bY0hdMSktYyhzMiluYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTM=
> <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>
27.533665
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
311-1
> <s_m_job_name>
ligprep_25
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
149.mae
> <i_m_Source_File_Index>
1
> <r_lp_tautomer_probability>
1
$$$$