M404
  PyMOL2.3          3D                             0

 82 89  0  0  1  0  0  0  0  0999 V2000
   38.0126   15.9722   34.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7898   16.5896   35.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5632   16.2444   34.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5515   16.8459   35.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5922   18.2624   35.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4891   16.6313   33.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3503   15.7736   32.5814 N   0  3  2  0  0  0  0  0  0  0  0  0
   32.9546   16.4283   32.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0101   15.3070   32.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8082   14.5081   33.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2737   14.5038   33.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.5982   13.2144   32.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8915   13.2145   31.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2802   12.3373   30.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7480   12.6083   29.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1810   11.8543   28.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1282   10.7908   28.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5490   10.1488   27.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1120   10.4491   25.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1770   11.4201   25.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7249   11.6843   24.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5911   12.4332   23.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2524   12.8141   22.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0182   12.4700   21.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1054   11.6988   22.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4497   11.2574   23.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4971   10.4085   24.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7610    9.6772   26.0914 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.2847   10.0900   23.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9620   10.5561   22.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8552   11.3491   21.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6871   12.1482   26.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7510   13.1047   26.6846 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5538   10.5430   29.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3591    9.4806   30.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7874    8.3504   29.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1872    7.0643   30.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.0748    6.5547   30.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3801    7.2125   32.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5328    8.1934   32.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.1241    9.5463   31.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249    7.4251   31.0252 N   0  3  0  0  0  0  0  0  0  0  0  0
   35.1510   11.3481   30.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2994   14.7333   34.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1066   14.9703   35.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.8453   16.5536   35.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.1413   15.9170   33.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.7703   18.5605   36.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4741   18.8088   34.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5186   18.5818   36.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3101   17.6866   32.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3676   16.3050   32.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7957   16.8073   31.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.9471   17.2409   33.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0808   15.6878   33.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.7519   14.6958   32.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.4012   13.5042   34.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7320   14.9895   34.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6720   13.1942   32.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.3668   12.3161   33.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3184    9.3981   27.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5502   12.7430   23.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.9492   13.3972   21.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7611   12.7777   20.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5826    9.4506   24.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0184   10.2962   22.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5992   11.6879   20.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.9573    8.0464   28.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6073    8.6694   28.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.5519    6.3052   29.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.0997    5.4672   31.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.0850    6.8311   30.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.7424    6.4219   32.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5126    7.6796   32.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.1657    8.3281   32.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5410   10.0547   32.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.0046   10.1698   31.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2213   14.1926   34.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.6001   15.4982   31.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.0606    7.9700   30.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_m_entry_id>
595

>  <s_m_entry_name>
com.10

>  <s_m_Source_Path>
C:\Users\86173\Desktop\fep_new\glide-dock_SP_2_001

>  <s_m_Source_File>


>  <2_pv.maegz>


>  <i_m_Source_File_Index>
33

>  <chiral flag>
1

>  <version>
0

>  <s_i_glide_gridfile>
glide-grid_1

>  <i_i_glide_lignum>
10

>  <i_i_glide_rotatable_bonds>
7

>  <r_i_docking_score>
-11.545614

>  <r_i_glide_ligand_efficiency>
-0.262400

>  <r_i_glide_ligand_efficiency_sa>
-0.926365

>  <r_i_glide_ligand_efficiency_ln>
-2.413285

>  <r_i_glide_gscore>
-11.558314

>  <r_i_glide_lipo>
-5.192488

>  <r_i_glide_hbond>
-0.510185

>  <r_i_glide_metal>
0

>  <r_i_glide_rewards>
-0.520298

>  <r_i_glide_evdw>
-58.382866

>  <r_i_glide_ecoul>
-16.044132

>  <r_i_glide_erotb>
0.140956

>  <r_i_glide_esite>
-0.150537

>  <r_i_glide_emodel>
-138.318337

>  <r_i_glide_energy>
-74.426998

>  <r_i_glide_einternal>
9.799037

>  <i_i_glide_confnum>
121

>  <i_i_glide_posenum>
1124

>  <r_i_glide_eff_state_penalty>
0.012700

>  <i_lp_mmshare_version>
41011

>  <i_f3d_flags>
0

>  <s_epik_input>
W0NIM11PQyhbQ0gyXTEpKE9bQ0gzXSlbQ0gyXU4oW0NIMl1bQ0gyXVtDSDJdMilbQ0BAXTEyW0NIMl1PYyhuMyluYyhOKFtDSDJdW0NASF00NSlbQ0gyXVtDQEhdKFtOSF01KVtDSDJdW0NIMl00KWMoYzM2KVtjSF1uYyhjNkYpLWMoW2NIXVtjSF1bY0hdNyljKGM3OCljKENsKVtjSF1bY0hdW2NIXTg=

>  <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

>  <r_epik_Ionization_Penalty>
0.018900

>  <r_epik_Ionization_Penalty_Charging>
0.018800

>  <r_epik_Ionization_Penalty_Neutral>
0.000100

>  <r_epik_State_Penalty>
0.012700

>  <r_epik_Charging_Adjusted_Penalty>
0.031501

>  <i_epik_Tot_Q>
2

>  <i_epik_Tot_abs_Q>
2

>  <s_lp_Force_Field>
OPLS3

>  <r_lp_Energy>
99.201382

>  <b_lp_Chiralities_Consistent>
1

>  <s_lp_Variant>
M404-1

>  <s_m_subgroupid>


>  <2_pv>


>  <s_m_subgroup_title>


>  <b_m_subgroup_collapsed>
0

> <exp_dG>
-9.84
$$$$