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101.sdf
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101
3D
Schrodinger Suite 2021-1.
54 56 0 0 1 0 999 V2000
-0.4675 -6.7173 1.8888 C 0 0 0 0 0 0
0.8031 -6.9813 1.3895 C 0 0 0 0 0 0
1.1779 -6.5147 0.1341 C 0 0 0 0 0 0
0.2781 -5.7719 -0.6252 C 0 0 0 0 0 0
-1.0075 -5.4764 -0.1356 C 0 0 0 0 0 0
-1.3657 -5.9742 1.1290 C 0 0 0 0 0 0
-2.0515 -4.6458 -0.9468 C 0 0 0 0 0 0
-3.1096 -5.5169 -1.6883 C 0 0 0 0 0 0
-1.4006 -3.6405 -1.9056 C 0 0 0 0 0 0
-1.5773 -2.4104 -1.3705 N 0 0 0 0 0 0
-2.4578 -2.4097 -0.3374 C 0 0 0 0 0 0
-2.7042 -3.6975 -0.0759 N 0 0 0 0 0 0
-3.1439 -6.9150 -1.5460 C 0 0 0 0 0 0
-4.1072 -7.6776 -2.2007 C 0 0 0 0 0 0
-5.0553 -7.0532 -3.0044 C 0 0 0 0 0 0
-5.0485 -5.6710 -3.1570 C 0 0 0 0 0 0
-4.0851 -4.9102 -2.5017 C 0 0 0 0 0 0
-0.8322 -3.9240 -2.9632 O 0 0 0 0 0 0
-3.0078 -1.4430 0.1890 O 0 0 0 0 0 0
-0.9831 -1.2074 -1.9191 C 0 0 0 0 0 0
0.2662 -0.9873 -1.3105 O 0 0 0 0 0 0
0.3127 -0.1768 -0.2123 C 0 0 0 0 0 0
1.6189 -0.3683 0.5763 C 0 0 0 0 0 0
-0.5661 0.6035 0.1616 O 0 0 0 0 0 0
1.5258 -0.3803 2.1411 C 0 0 0 0 0 0
0.3314 -1.2210 2.7281 C 0 0 0 0 0 0
0.2371 -2.7117 2.3348 C 0 0 0 0 0 0
-0.6415 -3.3754 2.9278 O 0 5 0 0 0 0
1.0005 -3.1747 1.4594 O 0 0 0 0 0 0
2.8747 -0.9084 2.6943 C 0 0 0 0 0 0
1.3672 1.0748 2.6543 C 0 0 0 0 0 0
-0.7547 -7.0820 2.8638 H 0 0 0 0 0 0
1.5030 -7.5533 1.9804 H 0 0 0 0 0 0
2.1649 -6.7258 -0.2501 H 0 0 0 0 0 0
0.6042 -5.4347 -1.5961 H 0 0 0 0 0 0
-2.3477 -5.7801 1.5345 H 0 0 0 0 0 0
-3.0110 -4.0009 0.8369 H 0 0 0 0 0 0
-2.4254 -7.4375 -0.9337 H 0 0 0 0 0 0
-4.1183 -8.7511 -2.0839 H 0 0 0 0 0 0
-5.8033 -7.6454 -3.5108 H 0 0 0 0 0 0
-5.7889 -5.1897 -3.7786 H 0 0 0 0 0 0
-4.1035 -3.8373 -2.6265 H 0 0 0 0 0 0
-0.7843 -1.3319 -2.9855 H 0 0 0 0 0 0
-1.6692 -0.3563 -1.8635 H 0 0 0 0 0 0
2.0905 -1.2900 0.2333 H 0 0 0 0 0 0
2.2977 0.4244 0.2610 H 0 0 0 0 0 0
0.3644 -1.1754 3.8182 H 0 0 0 0 0 0
-0.6186 -0.7631 2.4495 H 0 0 0 0 0 0
2.8778 -0.9375 3.7848 H 0 0 0 0 0 0
3.7083 -0.2759 2.3855 H 0 0 0 0 0 0
3.0991 -1.9166 2.3461 H 0 0 0 0 0 0
1.4105 1.1214 3.7434 H 0 0 0 0 0 0
0.4151 1.5160 2.3603 H 0 0 0 0 0 0
2.1557 1.7254 2.2735 H 0 0 0 0 0 0
1 2 2 0 0 0
1 6 1 0 0 0
1 32 1 0 0 0
2 3 1 0 0 0
2 33 1 0 0 0
3 4 2 0 0 0
3 34 1 0 0 0
4 5 1 0 0 0
4 35 1 0 0 0
5 6 2 0 0 0
5 7 1 0 0 0
6 36 1 0 0 0
7 8 1 0 0 0
7 12 1 0 0 0
7 9 1 0 0 0
8 17 2 0 0 0
8 13 1 0 0 0
9 10 1 0 0 0
9 18 2 0 0 0
10 11 1 0 0 0
10 20 1 0 0 0
11 12 1 0 0 0
11 19 2 0 0 0
12 37 1 0 0 0
13 14 2 0 0 0
13 38 1 0 0 0
14 15 1 0 0 0
14 39 1 0 0 0
15 16 2 0 0 0
15 40 1 0 0 0
16 17 1 0 0 0
16 41 1 0 0 0
17 42 1 0 0 0
20 21 1 0 0 0
20 43 1 0 0 0
20 44 1 0 0 0
21 22 1 0 0 0
22 23 1 0 0 0
22 24 2 0 0 0
23 25 1 0 0 0
23 45 1 0 0 0
23 46 1 0 0 0
25 26 1 0 0 0
25 30 1 0 0 0
25 31 1 0 0 0
26 27 1 0 0 0
26 47 1 0 0 0
26 48 1 0 0 0
27 28 1 0 0 0
27 29 2 0 0 0
30 49 1 0 0 0
30 50 1 0 0 0
30 51 1 0 0 0
31 52 1 0 0 0
31 53 1 0 0 0
31 54 1 0 0 0
M CHG 1 28 -1
M END
> <s_m_entry_id>
101
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDMihjM1tjSF1bY0hdW2NIXVtjSF1bY0hdMylDKD1PKU4oQyg9TylbTkhdMilbQ0gyXU9DKD1PKVtDSDJdQyhbQ0gzXSkoW0NIM10pW0NIMl1DKD1PKVtPSF0=
> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=
> <r_epik_Ionization_Penalty>
0.0187
> <r_epik_Ionization_Penalty_Charging>
0.0010
> <r_epik_Ionization_Penalty_Neutral>
0.0176
> <r_epik_State_Penalty>
0.0140
> <r_epik_Charging_Adjusted_Penalty>
0.0150137719165889
> <i_epik_Tot_Q>
-1
> <i_epik_Tot_abs_Q>
1
> <s_lp_Force_Field>
OPLS3e
> <r_lp_Energy>
38.769812
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
M120-1
> <s_m_job_name>
ligprep_27
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
101.mae
> <i_m_Source_File_Index>
1
> <r_lp_tautomer_probability>
0.999999999999795
> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH. This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.
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