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122.sdf
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3D
Schrodinger Suite 2021-1.
70 71 0 0 1 0 999 V2000
-2.8940 -3.1507 2.0848 C 0 0 0 0 0 0
-3.4163 -2.1018 1.0921 C 0 0 0 0 0 0
-2.5808 -2.0815 -0.2033 C 0 0 0 0 0 0
-3.3793 -0.8352 1.7491 O 0 0 0 0 0 0
-4.1032 0.2272 1.3114 C 0 0 0 0 0 0
-4.8904 0.2197 0.3640 O 0 0 0 0 0 0
-3.8597 1.5143 2.1160 C 0 0 0 0 0 0
-2.4497 1.6713 2.7333 C 0 0 0 0 0 0
-1.3065 1.7082 1.7018 C 0 0 0 0 0 0
0.0700 1.8120 2.3359 C 0 0 0 0 0 0
0.9825 0.8276 2.4472 C 0 0 0 0 0 0
0.8225 -0.6216 2.0106 C 0 0 0 0 0 0
1.6688 -1.0336 0.7763 C 0 0 1 0 0 0
1.6364 -2.5578 0.4562 C 0 0 2 0 0 0
1.3460 -2.6951 -1.0484 C 0 0 0 0 0 0
1.5757 -1.3115 -1.6527 C 0 0 2 0 0 0
1.2315 -0.3235 -0.5305 C 0 0 2 0 0 0
1.8827 1.0381 -0.7340 C 0 0 0 0 0 0
1.2103 2.1872 -0.9203 C 0 0 0 0 0 0
1.8547 3.5498 -1.1046 C 0 0 2 0 0 0
1.5815 4.5272 0.0559 C 0 0 0 0 0 0
0.1784 4.6535 0.2907 O 0 0 0 0 0 0
-0.2646 5.3777 1.3807 C 0 0 0 0 0 0
0.5727 6.0806 2.2625 C 0 0 0 0 0 0
0.0345 6.7738 3.3454 C 0 0 0 0 0 0
-1.3418 6.7720 3.5633 C 0 0 0 0 0 0
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-3.7048 6.0617 2.9275 C 0 0 0 0 0 0
-4.2764 6.9666 2.1333 F 0 0 0 0 0 0
-4.2156 4.8624 2.6435 F 0 0 0 0 0 0
-4.0189 6.3533 4.1912 F 0 0 0 0 0 0
1.3777 4.0997 -2.3158 O 0 0 0 0 0 0
0.9214 -1.0987 -2.8875 O 0 0 0 0 0 0
0.7673 -3.3798 1.2150 O 0 0 0 0 0 0
-2.8960 -4.1473 1.6422 H 0 0 0 0 0 0
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-1.5418 -1.8266 0.0010 H 0 0 0 0 0 0
-2.9654 -1.3544 -0.9185 H 0 0 0 0 0 0
-4.0594 2.3623 1.4599 H 0 0 0 0 0 0
-4.6072 1.5573 2.9083 H 0 0 0 0 0 0
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-2.2709 0.8663 3.4483 H 0 0 0 0 0 0
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-1.4274 2.5671 1.0433 H 0 0 0 0 0 0
0.3270 2.7900 2.7162 H 0 0 0 0 0 0
1.9317 1.0652 2.9052 H 0 0 0 0 0 0
1.1180 -1.2285 2.8671 H 0 0 0 0 0 0
-0.2273 -0.8606 1.8443 H 0 0 0 0 0 0
2.7061 -0.7779 1.0054 H 0 0 0 0 0 0
2.6485 -2.9342 0.6165 H 0 0 0 0 0 0
1.9446 -3.4703 -1.5287 H 0 0 0 0 0 0
0.3021 -2.9713 -1.2115 H 0 0 0 0 0 0
2.6453 -1.2243 -1.8555 H 0 0 0 0 0 0
0.1452 -0.2134 -0.5185 H 0 0 0 0 0 0
2.9632 1.0529 -0.7208 H 0 0 0 0 0 0
0.1295 2.1703 -0.9293 H 0 0 0 0 0 0
2.9345 3.4297 -1.2070 H 0 0 0 0 0 0
2.0619 4.1358 0.9550 H 0 0 0 0 0 0
2.0175 5.5049 -0.1590 H 0 0 0 0 0 0
1.6427 6.1015 2.1232 H 0 0 0 0 0 0
0.6859 7.3128 4.0176 H 0 0 0 0 0 0
-1.7393 7.3148 4.4084 H 0 0 0 0 0 0
-2.2916 4.8567 0.9298 H 0 0 0 0 0 0
1.6078 3.5040 -3.0324 H 0 0 0 0 0 0
1.1890 -0.2430 -3.2305 H 0 0 0 0 0 0
1.0770 -3.3948 2.1236 H 0 0 0 0 0 0
1 2 1 0 0 0
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1 37 1 0 0 0
1 38 1 0 0 0
2 3 1 0 0 0
2 4 1 0 0 0
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3 40 1 0 0 0
3 41 1 0 0 0
3 42 1 0 0 0
4 5 1 0 0 0
5 6 2 0 0 0
5 7 1 0 0 0
7 8 1 0 0 0
7 43 1 0 0 0
7 44 1 0 0 0
8 9 1 0 0 0
8 45 1 0 0 0
8 46 1 0 0 0
9 10 1 0 0 0
9 47 1 0 0 0
9 48 1 0 0 0
10 11 2 0 0 0
10 49 1 0 0 0
11 12 1 0 0 0
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18 19 2 0 0 0
18 59 1 0 0 0
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20 61 1 0 0 0
21 22 1 0 0 0
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22 23 1 0 0 0
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23 24 2 0 0 0
24 25 1 0 0 0
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25 26 2 0 0 0
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29 30 1 0 0 0
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29 32 1 0 0 0
33 68 1 0 0 0
34 69 1 0 0 0
35 70 1 0 0 0
M END
> <s_m_entry_id>
122
> <s_m_entry_name>
entry
> <i_lp_mmshare_version>
47013
> <i_f3d_flags>
0
> <s_epik_input>
W0NIM11bQ0hdKFtDSDNdKU9DKD1PKVtDSDJdW0NIMl1bQ0gyXS9bQ0hdPVtDSF1cW0NIMl1bQ0BIXTFbQ0BASF0oW09IXSlbQ0gyXVtDQEBIXShbT0hdKVtDQEBIXTEvW0NIXT1bQ0hdL1tDQEBIXShbT0hdKVtDSDJdT2MyW2NIXVtjSF1bY0hdYyhbY0hdMilDKEYpKEYpRg==
> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctbWV0YWxfYmluZGluZycsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=
> <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>
13.306481
> <b_lp_Chiralities_Consistent>
1
> <s_lp_Variant>
5282226-1
> <s_m_job_name>
ligprep_31
> <s_m_Source_Path>
/home/andre/Documents/projects/Esterase/data/FINAL_STUFF/Compounds/MAE_external
> <s_m_Source_File>
122.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.
> <r_epik_Metal_State_Penalty>
0.0000
> <b_epik_Metal_Only>
0
$$$$