M119
  PyMOL2.3          3D                             0

 60 66  0  0  1  0  0  0  0  0999 V2000
   34.9316   13.4879   21.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0880   12.7604   22.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8571   12.3216   21.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9953   11.5724   22.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4042   11.2672   23.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5336   10.4819   24.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3208   10.0195   24.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9290   10.3263   22.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7424   11.1043   22.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6704   11.7390   24.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1441   11.4774   25.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6295   12.1649   26.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6700   13.1037   26.7598 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.1347   11.8659   28.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1031   10.8218   28.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5376   10.2001   27.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0940   10.5164   25.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5542   10.5619   29.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3563    9.4871   30.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5526    8.2299   29.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6485    6.9734   30.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.4981    6.8419   31.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9130    7.7215   32.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3117    8.2652   32.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.2906    9.5620   31.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8519    7.1624   31.1974 N   0  3  0  0  0  0  0  0  0  0  0  0
   35.1517   11.3329   30.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2582   12.3096   30.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9769   13.1743   31.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7157   13.7968   31.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2657   14.0469   33.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4001   13.1157   32.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7036   12.5939   29.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4777   12.4760   23.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7488   13.5924   20.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5548   12.5437   20.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8178   10.2254   25.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6794    9.4161   24.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9815    9.9610   22.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4266   11.3406   21.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3240    9.4640   27.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.4356    8.3097   28.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6970    8.0590   28.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.8009    6.0734   29.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.5392    7.1501   30.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3931    5.8057   31.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2054    8.5336   32.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.9504    7.1248   33.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.9740    8.3441   32.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.0242   10.3773   31.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2903    9.8102   30.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.0496    6.3318   31.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.4757   14.6993   31.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8721   13.1039   31.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5765   15.0774   33.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6412   13.6981   34.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.3397   12.1097   33.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4043   13.5114   33.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4357   12.8408   23.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.7012    7.4331   30.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  2  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
>  <s_m_entry_id>
802

>  <s_m_entry_name>
com.6

>  <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>
240

>  <chiral flag>
1

>  <version>
0

>  <s_i_glide_gridfile>
glide-grid_1

>  <i_i_glide_lignum>
6

>  <i_i_glide_rotatable_bonds>
4

>  <r_i_docking_score>
-10.208483

>  <r_i_glide_ligand_efficiency>
-0.300250

>  <r_i_glide_ligand_efficiency_sa>
-0.972692

>  <r_i_glide_ligand_efficiency_ln>
-2.255340

>  <r_i_glide_gscore>
-10.219483

>  <r_i_glide_lipo>
-4.813119

>  <r_i_glide_hbond>
-0.421791

>  <r_i_glide_metal>
0

>  <r_i_glide_rewards>
-0.903329

>  <r_i_glide_evdw>
-56.293968

>  <r_i_glide_ecoul>
-9.914175

>  <r_i_glide_erotb>
0.288146

>  <r_i_glide_esite>
-0.067566

>  <r_i_glide_emodel>
-114.026932

>  <r_i_glide_energy>
-66.208143

>  <r_i_glide_einternal>
3.655514

>  <i_i_glide_confnum>
9

>  <i_i_glide_posenum>
853

>  <r_i_glide_eff_state_penalty>
0.011000

>  <i_lp_mmshare_version>
41011

>  <i_f3d_flags>
0

>  <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtjSF1jKFtPSF0pW2NIXTIpLWMoYzNGKW5bY0hdYyhjMzQpYyhOKFtDSDJdW0NASF01NilbQ0gyXVtDQEhdKFtOSF02KVtDSDJdW0NIMl01KW5jKG40KU43W0NIMl1bQ0gyXVtDSDJdNw==

>  <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

>  <r_epik_Ionization_Penalty>
0.018700

>  <r_epik_Ionization_Penalty_Charging>
0.014100

>  <r_epik_Ionization_Penalty_Neutral>
0.004600

>  <r_epik_State_Penalty>
0.011000

>  <r_epik_Charging_Adjusted_Penalty>
0.025102

>  <i_epik_Tot_Q>
1

>  <i_epik_Tot_abs_Q>
1

>  <s_lp_Force_Field>
OPLS3

>  <r_lp_Energy>
82.846084

>  <b_lp_Chiralities_Consistent>
1

>  <s_lp_Variant>
M119-1

>  <r_lp_tautomer_probability>
1

>  <s_m_subgroupid>


>  <2_pv>


>  <s_m_subgroup_title>


>  <b_m_subgroup_collapsed>
0

> <exp_dG>
-8.41
$$$$