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24.sdf
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24
3D
Schrodinger Suite 2021-1.
51 53 0 0 1 0 999 V2000
-2.0663 -2.7241 -4.4274 C 0 0 0 0 0 0
-1.6493 -2.1836 -3.1854 C 0 0 0 0 0 0
-1.4494 -0.7755 -3.0711 C 0 0 0 0 0 0
-1.6716 0.0429 -4.2039 C 0 0 0 0 0 0
-2.0826 -0.5209 -5.4083 C 0 0 0 0 0 0
-2.2846 -1.8934 -5.5371 C 0 0 0 0 0 0
-1.4252 -3.0041 -2.0528 C 0 0 0 0 0 0
-1.0210 -2.4421 -0.8449 C 0 0 0 0 0 0
-0.8308 -1.0660 -0.7229 C 0 0 0 0 0 0
-1.0355 -0.2352 -1.8282 C 0 0 0 0 0 0
-2.6947 -2.3426 -6.7778 O 0 0 0 0 0 0
-2.9161 -3.7352 -6.9745 C 0 0 0 0 0 0
-0.3862 -0.4864 0.6140 C 0 0 1 0 0 0
1.0246 -0.2662 0.5677 O 0 0 0 0 0 0
-1.1653 0.7155 0.9825 C 0 0 0 0 0 0
1.7160 0.2089 1.6315 C 0 0 0 0 0 0
3.2159 0.3951 1.3210 C 0 0 1 0 0 0
1.2513 0.4371 2.7513 O 0 0 0 0 0 0
-1.7749 1.6562 1.2705 N 0 0 0 0 0 0
3.5155 1.9010 1.3605 C 0 0 0 0 0 0
4.1496 -0.4860 2.2153 C 0 0 0 0 0 0
5.6433 -0.2493 1.9037 C 0 0 0 0 0 0
3.8377 -1.9958 2.1010 C 0 0 0 0 0 0
3.5803 2.6123 0.1578 C 0 0 0 0 0 0
3.8513 3.9779 0.1645 C 0 0 0 0 0 0
4.0553 4.6367 1.3753 C 0 0 0 0 0 0
3.9882 3.9395 2.5798 C 0 0 0 0 0 0
3.7175 2.5741 2.5733 C 0 0 0 0 0 0
4.3918 6.3296 1.3832 Cl 0 0 0 0 0 0
-2.2121 -3.7923 -4.4922 H 0 0 0 0 0 0
-1.5226 1.1106 -4.1289 H 0 0 0 0 0 0
-2.2484 0.1228 -6.2601 H 0 0 0 0 0 0
-1.5716 -4.0719 -2.1297 H 0 0 0 0 0 0
-0.8552 -3.0885 0.0049 H 0 0 0 0 0 0
-0.8808 0.8315 -1.7452 H 0 0 0 0 0 0
-3.2372 -3.9068 -8.0018 H 0 0 0 0 0 0
-3.7000 -4.1139 -6.3167 H 0 0 0 0 0 0
-2.0036 -4.3115 -6.8138 H 0 0 0 0 0 0
-0.5888 -1.2272 1.3895 H 0 0 0 0 0 0
3.3809 0.0673 0.2931 H 0 0 0 0 0 0
3.9942 -0.2127 3.2604 H 0 0 0 0 0 0
5.8778 -0.4957 0.8676 H 0 0 0 0 0 0
6.2822 -0.8610 2.5417 H 0 0 0 0 0 0
5.9348 0.7878 2.0700 H 0 0 0 0 0 0
3.9342 -2.3440 1.0719 H 0 0 0 0 0 0
2.8269 -2.2302 2.4358 H 0 0 0 0 0 0
4.5169 -2.5883 2.7151 H 0 0 0 0 0 0
3.4219 2.1082 -0.7846 H 0 0 0 0 0 0
3.9024 4.5213 -0.7677 H 0 0 0 0 0 0
4.1431 4.4531 3.5174 H 0 0 0 0 0 0
3.6618 2.0445 3.5128 H 0 0 0 0 0 0
1 2 2 0 0 0
1 6 1 0 0 0
1 30 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 31 1 0 0 0
5 6 2 0 0 0
5 32 1 0 0 0
6 11 1 0 0 0
7 8 2 0 0 0
7 33 1 0 0 0
8 9 1 0 0 0
8 34 1 0 0 0
9 10 2 0 0 0
9 13 1 0 0 0
10 35 1 0 0 0
11 12 1 0 0 0
12 36 1 0 0 0
12 37 1 0 0 0
12 38 1 0 0 0
13 14 1 0 0 0
13 15 1 0 0 0
13 39 1 0 0 0
14 16 1 0 0 0
15 19 3 0 0 0
16 17 1 0 0 0
16 18 2 0 0 0
17 20 1 0 0 0
17 21 1 0 0 0
17 40 1 0 0 0
20 28 2 0 0 0
20 24 1 0 0 0
21 22 1 0 0 0
21 23 1 0 0 0
21 41 1 0 0 0
22 42 1 0 0 0
22 43 1 0 0 0
22 44 1 0 0 0
23 45 1 0 0 0
23 46 1 0 0 0
23 47 1 0 0 0
24 25 2 0 0 0
24 48 1 0 0 0
25 26 1 0 0 0
25 49 1 0 0 0
26 27 2 0 0 0
26 29 1 0 0 0
27 28 1 0 0 0
27 50 1 0 0 0
28 51 1 0 0 0
M END
> <s_m_entry_id>
24
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11PYyhbY0hdMSlbY0hdW2NIXWMoYzEyKVtjSF1jKFtjSF1bY0hdMilbQ0BIXShDI04pT0MoPU8pW0NASF0oW0NIXShbQ0gzXSlbQ0gzXSljM1tjSF1bY0hdYyhDbClbY0hdW2NIXTM=
> <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>
38.681257
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
CE1_M9x-1
> <s_m_job_name>
ligprep_97
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
24.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.
$$$$