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19.sdf
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19
3D
Schrodinger Suite 2021-1.
32 33 0 0 1 0 999 V2000
-4.1865 0.0507 0.0657 C 0 0 0 0 0 0
-2.7710 0.0427 -0.0056 C 0 0 0 0 0 0
-2.0881 -1.2031 -0.1378 C 0 0 0 0 0 0
-2.8442 -2.3978 -0.1911 C 0 0 0 0 0 0
-4.2334 -2.3537 -0.1182 C 0 0 0 0 0 0
-4.9169 -1.1462 0.0082 C 0 0 0 0 0 0
-2.0140 1.2385 0.0516 C 0 0 0 0 0 0
-0.6244 1.1974 -0.0247 C 0 0 0 0 0 0
0.0495 -0.0156 -0.1620 C 0 0 0 0 0 0
-0.6733 -1.2106 -0.2124 C 0 0 0 0 0 0
1.5709 -0.0279 -0.2419 C 0 0 1 0 0 0
2.0903 -0.4290 1.0285 O 0 0 0 0 0 0
2.0498 -0.8492 -1.3751 C 0 0 0 0 0 0
2.4237 -1.4920 -2.2621 N 0 0 0 0 0 0
-6.2953 -1.2218 0.0685 O 0 0 0 0 0 0
-7.0527 -0.0228 0.1925 C 0 0 0 0 0 0
3.4176 -0.5509 1.2645 C 0 0 0 0 0 0
3.7094 -1.0350 2.6791 C 0 0 0 0 0 0
4.3276 -0.3015 0.4729 O 0 0 0 0 0 0
-4.6840 1.0040 0.1646 H 0 0 0 0 0 0
-2.3373 -3.3470 -0.2901 H 0 0 0 0 0 0
-4.7910 -3.2780 -0.1617 H 0 0 0 0 0 0
-2.5218 2.1867 0.1543 H 0 0 0 0 0 0
-0.0689 2.1231 0.0223 H 0 0 0 0 0 0
-0.1576 -2.1555 -0.3099 H 0 0 0 0 0 0
1.9119 0.9897 -0.4400 H 0 0 0 0 0 0
-8.1138 -0.2697 0.2257 H 0 0 0 0 0 0
-6.8950 0.6402 -0.6596 H 0 0 0 0 0 0
-6.8096 0.5112 1.1123 H 0 0 0 0 0 0
3.2005 -1.9803 2.8691 H 0 0 0 0 0 0
3.3658 -0.3011 3.4084 H 0 0 0 0 0 0
4.7800 -1.1869 2.8213 H 0 0 0 0 0 0
1 2 2 0 0 0
1 6 1 0 0 0
1 20 1 0 0 0
2 3 1 0 0 0
2 7 1 0 0 0
3 4 2 0 0 0
3 10 1 0 0 0
4 5 1 0 0 0
4 21 1 0 0 0
5 6 2 0 0 0
5 22 1 0 0 0
6 15 1 0 0 0
7 8 2 0 0 0
7 23 1 0 0 0
8 9 1 0 0 0
8 24 1 0 0 0
9 10 2 0 0 0
9 11 1 0 0 0
10 25 1 0 0 0
11 12 1 0 0 0
11 13 1 0 0 0
11 26 1 0 0 0
12 17 1 0 0 0
13 14 3 0 0 0
15 16 1 0 0 0
16 27 1 0 0 0
16 28 1 0 0 0
16 29 1 0 0 0
17 18 1 0 0 0
17 19 2 0 0 0
18 30 1 0 0 0
18 31 1 0 0 0
18 32 1 0 0 0
M END
> <s_m_entry_id>
19
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11PYyhbY0hdMSlbY0hdW2NIXWMoYzEyKVtjSF1jKFtjSF1bY0hdMilbQ0BIXShDI04pT0MoPU8pW0NIM10=
> <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>
21.344995
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
M73-1
> <s_m_job_name>
ligprep_90
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
19.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.
$$$$