ligand
  MOLSOFT 03062010423D

 50 52  0  0  0  0  0  0  0  0999 V2000
   23.2201   41.3683  -22.2934 N   0  0  0
   23.6860   42.9303  -24.1879 C   0  0  0
   21.0344   46.9573  -13.6749 O   0  5  0
   23.8066   40.3812  -20.9351 S   0  0  0
   19.0438   43.6602  -28.3304 F   0  0  0
   20.9260   46.5577  -15.8621 O   0  0  0
   24.2433   41.8150  -23.2759 C   0  0  0
   23.5597   43.8310  -23.5815 H   0  0  0
   20.0067   46.2331  -28.4822 F   0  0  0
   20.6482   43.1395  -26.6494 C   0  0  0
   20.2688   42.1300  -26.5951 H   0  0  0
   23.4330   41.3811  -19.4989 C   0  0  0
   25.1304   42.1764  -22.7515 H   0  0  0
   24.4316   42.1607  -18.9156 C   0  0  0
   24.4721   40.9775  -23.9383 H   0  0  0
   25.4313   42.1559  -19.3246 H   0  0  0
   24.1376   42.9493  -17.8059 C   0  0  0
   24.9136   43.5523  -17.3550 H   0  0  0
   22.8404   42.9548  -17.2750 C   0  0  0
   21.8404   42.1582  -17.8657 C   0  0  0
   20.8379   42.1464  -17.4662 H   0  0  0
   22.1420   41.3759  -18.9756 C   0  0  0
   21.3745   40.7645  -19.4306 H   0  0  0
   22.5366   43.8006  -16.0748 C   0  0  0
   21.0858   43.7596  -15.5601 C   0  0  0
   20.4122   43.9963  -16.3842 H   0  0  0
   20.8680   42.7312  -15.2695 H   0  0  0
   20.7651   44.6950  -14.3670 C   0  0  0
   19.7346   44.5330  -14.0652 H   0  0  0
   21.3608   44.4107  -13.4999 H   0  0  0
   23.3759   44.5027  -15.5054 O   0  0  0
   24.4363   43.1390  -24.9534 H   0  0  0
   21.9211   40.9450  -22.8733 C   0  0  0
   20.9218   46.1997  -14.6615 C   0  0  0
   22.1091   40.0895  -23.5252 H   0  0  0
   21.2193   40.6996  -22.0759 H   0  0  0
   25.2690   40.2816  -21.0186 O   0  0  0
   21.3285   42.0386  -23.7851 C   0  0  0
   20.4457   41.6085  -24.2583 H   0  0  0
   20.9981   42.8770  -23.1703 H   0  0  0
   22.9748   39.1751  -20.8342 O   0  0  0
   22.3424   42.5187  -24.8552 C   0  0  0
   22.5691   41.6690  -25.5046 H   0  0  0
   21.7140   43.5329  -25.8292 C   0  0  0
   22.1999   44.8476  -25.9097 C   0  0  0
   23.0201   45.1662  -25.2854 H   0  0  0
   21.6225   45.7512  -26.8037 C   0  0  0
   22.0015   46.7615  -26.8688 H   0  0  0
   20.5618   45.3535  -27.6172 C   0  0  0
   20.0734   44.0475  -27.5400 C   0  0  0
  1  4  1
  1  7  1
  1 33  1
  2  7  1
  2  8  1
  2 32  1
  2 42  1
  3 34  1
  4 12  1
  4 37  2
  4 41  2
  5 50  1
  6 34  2
  7 13  1
  7 15  1
  9 49  1
 10 11  1
 10 44  2
 10 50  1
 12 14  2
 12 22  1
 14 16  1
 14 17  1
 17 18  1
 17 19  2
 19 20  1
 19 24  1
 20 21  1
 20 22  2
 22 23  1
 24 25  1
 24 31  2
 25 26  1
 25 27  1
 25 28  1
 28 29  1
 28 30  1
 28 34  1
 33 35  1
 33 36  1
 33 38  1
 38 39  1
 38 40  1
 38 42  1
 42 43  1
 42 44  1
 44 45  1
 45 46  1
 45 47  2
 47 48  1
 47 49  1
 49 50  2
M  ZZE   1 10,10,0,0,0,0,0,0;0,3,0,3,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,101,0,101,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,101,0,101,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  15 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  16 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  25 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  34 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  36 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  37 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  38 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  39 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  40 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  41 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  42 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  43 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  44 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  45 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  46 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  47 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  48 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  49 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  50 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
UBTR12574a.1

> <r_i_docking_score>
-4.559

> <L>
0

> <r_pdb_PDB_CRYST1_a>
61.697

> <r_pdb_PDB_CRYST1_b>
84.494

> <O>
75

> <r_pdb_PDB_CRYST1_c>
59.642

> <r_pdb_PDB_CRYST1_alpha>
90

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_beta>
98.27

> <r_pdb_PDB_CRYST1_gamma>
90

> <s_pdb_PDB_CRYST1_Space_Group>
C 1 2 1

> <i_lp_mmshare_version>
0

> <i_pdb_PDB_CRYST1_z>
1

> <s_pdb_PDB_format_version>
3.

> <i_f3d_flags>
0

> <s_pdb_PDB_EXPDTA>
THEORETICAL MODEL

> <s_m_Source_Path>
/home/disk6/homes/mmann/USP5

> <s_m_Source_File>
UBTR12574a.pdb

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <b_ppw_prepared>
0

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <b_ppw_treated_metals>
0

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <b_lp_Chiralities_Consistent>
0

> <b_ppw_ran_protassign>
0

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
1

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.15198

> <r_i_glide_ligand_efficiency_sa>
-0.472238

> <r_i_glide_ligand_efficiency_ln>
-1.035947

> <r_i_glide_gscore>
-4.559408

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.140066

> <r_i_glide_hbond>
-0.508337

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_3

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.551233

> <r_i_glide_evdw>
-23.157557

> <r_i_glide_ecoul>
-11.995789

> <r_i_glide_erotb>
0.627847

> <r_i_glide_esite>
-0.030373

> <r_i_glide_emodel>
-56.567226

> <r_i_glide_energy>
-35.153345

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.256306

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
1

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_3_pv1

> <s_m_subgroupid>
glide-dock_SP_3_pv1

> <b_m_subgroup_collapsed>
0

$$$$
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   24.3127   38.4170  -19.8082 C   0  0  0
   23.6022   39.8216  -20.6623 S   0  0  0
   23.2765   41.0135  -19.3688 C   0  0  0
   24.2850   41.8874  -18.9611 C   0  0  0
   24.0405   42.8049  -17.9457 C   0  0  0
   22.7838   42.8505  -17.3329 C   0  0  0
   21.7640   41.9776  -17.7549 C   0  0  0
   22.0165   41.0600  -18.7728 C   0  0  0
   22.5322   43.8544  -16.2069 C   0  0  0
   21.0982   43.9171  -15.6369 C   0  0  0
   20.9287   44.8432  -14.4122 C   0  0  0
   21.1591   46.3316  -14.6778 C   0  0  0
   21.2112   47.0800  -13.6756 O   0  5  0
   21.2683   46.6965  -15.8679 O   0  0  0
   22.3143   39.4068  -21.2265 O   0  0  0
   24.6575   40.3805  -21.5210 O   0  0  0
   25.5320   38.5554  -19.1448 C   0  0  0
   26.0832   37.4676  -18.4748 C   0  0  0
   25.4157   36.2396  -18.4726 C   0  0  0
   24.1958   36.0992  -19.1393 C   0  0  0
   23.6411   37.1902  -19.8080 C   0  0  0
   25.2596   41.8480  -19.4299 H   0  0  0
   24.8225   43.4769  -17.6235 H   0  0  0
   20.7884   42.0078  -17.2925 H   0  0  0
   21.2364   40.3802  -19.0942 H   0  0  0
   22.8194   44.8469  -16.5590 H   0  0  0
   23.2127   43.6020  -15.3917 H   0  0  0
   20.7927   42.9148  -15.3287 H   0  0  0
   20.4107   44.2174  -16.4329 H   0  0  0
   21.6117   44.5347  -13.6228 H   0  0  0
   19.9257   44.7323  -14.0067 H   0  0  0
   26.0469   39.5091  -19.1452 H   0  0  0
   27.0294   37.5692  -17.9602 H   0  0  0
   25.8483   35.3936  -17.9560 H   0  0  0
   23.6840   35.1477  -19.1381 H   0  0  0
   22.6949   37.0857  -20.3227 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 15  2
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 26  1
  9 27  1
 10 11  1
 10 28  1
 10 29  1
 11 12  1
 11 30  1
 11 31  1
 12 13  1
 12 14  2
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 36  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.33

> <r_i_docking_score>
-4.674

> <L>
0

> <Code>
Scifinder CAS: 18093-75-9

> <SMILES>
C(S(C1=CC=C(C=C1)CCCC(O)=O)(=O)=O)(=C1)C=CC=C1

> <O>
12

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpW0NIMl1bQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_epik_Ionization_Penalty>
  0.0020

> <i_m_Source_File_Index>
19

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0020

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0013

> <r_epik_Charging_Adjusted_Penalty>
0.003321

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.218784

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
25

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.222554

> <r_i_glide_ligand_efficiency_sa>
-0.61401

> <r_i_glide_ligand_efficiency_ln>
-1.155547

> <r_i_glide_gscore>
-4.674936

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.279853

> <r_i_glide_hbond>
-0.32

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.679332

> <r_i_glide_evdw>
-24.343548

> <r_i_glide_ecoul>
-9.199714

> <r_i_glide_erotb>
1.201383

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-46.336415

> <r_i_glide_energy>
-33.543262

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.473658

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
200

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0013

> <r_i_glide_rmsd>
0.442132

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
0

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   25.9119   39.5241  -19.2675 C   0  0  0
   24.2364   39.7184  -19.8895 S   0  0  0
   23.4210   40.9632  -18.8827 C   0  0  0
   24.1273   42.0979  -18.4803 C   0  0  0
   23.4747   43.0820  -17.7335 C   0  0  0
   22.1241   42.9266  -17.3953 C   0  0  0
   21.4299   41.7821  -17.7955 C   0  0  0
   22.0821   40.7985  -18.5411 C   0  0  0
   21.4053   44.0174  -16.6220 C   0  0  0
   21.6426   43.9969  -15.0931 C   0  0  0
   20.8940   45.1044  -14.2959 C   0  0  0
   21.3792   46.5354  -14.5460 C   0  0  0
   21.2986   47.3409  -13.5724 O   0  5  0
   21.8245   46.8153  -15.6766 O   0  0  0
   23.5189   38.4555  -19.6737 O   0  0  0
   24.3552   40.3116  -21.2310 O   0  0  0
   26.2527   38.3877  -18.5366 C   0  0  0
   27.5652   38.2262  -18.0790 C   0  0  0
   28.5245   39.2042  -18.3622 C   0  0  0
   28.1765   40.3401  -19.0962 C   0  0  0
   26.8588   40.5083  -19.5414 C   0  0  0
   25.1691   42.2205  -18.7580 H   0  0  0
   24.0041   43.9750  -17.4105 H   0  0  0
   20.3831   41.6648  -17.5277 H   0  0  0
   21.5391   39.9258  -18.8605 H   0  0  0
   20.3472   43.9699  -16.8514 H   0  0  0
   21.7093   44.9763  -17.0488 H   0  0  0
   22.7108   44.0467  -14.8730 H   0  0  0
   21.3008   43.0286  -14.7244 H   0  0  0
   20.9840   44.8780  -13.2432 H   0  0  0
   19.8355   45.0793  -14.5215 H   0  0  0
   25.5163   37.6293  -18.3175 H   0  0  0
   27.8467   37.3604  -17.5127 H   0  0  0
   29.5385   39.0888  -18.0032 H   0  0  0
   28.9200   41.0979  -19.3055 H   0  0  0
   26.5886   41.3930  -20.0978 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 15  2
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 26  1
  9 27  1
 10 11  1
 10 28  1
 10 29  1
 11 12  1
 11 30  1
 11 31  1
 12 13  1
 12 14  2
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 36  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.38

> <r_i_docking_score>
-4.555

> <L>
0

> <Code>
Scifinder CAS: 18093-75-9

> <SMILES>
C(S(C1=CC=C(C=C1)CCCC(O)=O)(=O)=O)(=C1)C=CC=C1

> <O>
13

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpW0NIMl1bQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_epik_Ionization_Penalty>
  0.0020

> <i_m_Source_File_Index>
19

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0020

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0013

> <r_epik_Charging_Adjusted_Penalty>
0.003321

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.218784

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
25

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.216918

> <r_i_glide_ligand_efficiency_sa>
-0.59846

> <r_i_glide_ligand_efficiency_ln>
-1.126283

> <r_i_glide_gscore>
-4.556576

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.299739

> <r_i_glide_hbond>
-0.32

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.784692

> <r_i_glide_evdw>
-20.380527

> <r_i_glide_ecoul>
-8.896679

> <r_i_glide_erotb>
1.201383

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-41.199734

> <r_i_glide_energy>
-29.277206

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.504484

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
302

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0013

> <r_i_glide_rmsd>
0.443121

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
0

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   24.5518   38.5086  -19.9319 C   0  0  0
   24.1201   39.9976  -20.8171 S   0  0  0
   23.2703   40.9849  -19.5845 C   0  0  0
   21.8813   40.9213  -19.4890 C   0  0  0
   21.2219   41.6848  -18.5312 C   0  0  0
   21.9494   42.5149  -17.6697 C   0  0  0
   23.3502   42.5708  -17.7688 C   0  0  0
   24.0091   41.8041  -18.7293 C   0  0  0
   21.2091   43.3581  -16.6340 C   0  0  0
   22.0014   43.8763  -15.4029 C   0  0  0
   21.1335   44.7129  -14.4254 C   0  0  0
   21.2085   46.2185  -14.6843 C   0  0  0
   21.2111   46.9642  -13.6758 O   0  5  0
   21.2686   46.5936  -15.8802 O   0  0  0
   23.1477   39.6403  -21.8610 O   0  0  0
   25.3727   40.6911  -21.1531 O   0  0  0
   25.6850   38.4965  -19.1171 C   0  0  0
   26.0133   37.3420  -18.4126 C   0  0  0
   25.2081   36.2043  -18.5229 C   0  0  0
   24.0767   36.2177  -19.3438 C   0  0  0
   23.7477   37.3724  -20.0527 C   0  0  0
   21.3177   40.2819  -20.1566 H   0  0  0
   20.1442   41.6413  -18.4561 H   0  0  0
   23.9187   43.2068  -17.1059 H   0  0  0
   25.0885   41.8457  -18.8116 H   0  0  0
   20.3893   42.7482  -16.2495 H   0  0  0
   20.7548   44.2042  -17.1547 H   0  0  0
   22.8747   44.4525  -15.7280 H   0  0  0
   22.3935   42.9989  -14.8862 H   0  0  0
   21.4755   44.5480  -13.4021 H   0  0  0
   20.0944   44.3880  -14.4486 H   0  0  0
   26.3024   39.3814  -19.0301 H   0  0  0
   26.8926   37.3270  -17.7793 H   0  0  0
   25.4705   35.3094  -17.9776 H   0  0  0
   23.4624   35.3323  -19.4350 H   0  0  0
   22.8726   37.3904  -20.6860 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 15  2
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 26  1
  9 27  1
 10 11  1
 10 28  1
 10 29  1
 11 12  1
 11 30  1
 11 31  1
 12 13  1
 12 14  2
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 36  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  36 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.44

> <r_i_docking_score>
-4.407

> <L>
0

> <Code>
Scifinder CAS: 18093-75-9

> <SMILES>
C(S(C1=CC=C(C=C1)CCCC(O)=O)(=O)=O)(=C1)C=CC=C1

> <O>
14

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpW0NIMl1bQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_epik_Ionization_Penalty>
  0.0020

> <i_m_Source_File_Index>
19

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0020

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0013

> <r_epik_Charging_Adjusted_Penalty>
0.003321

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.218784

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (3)   1. Chemieliva 2. Atomax  3. Hong Kong Chemhere-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
25

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.209835

> <r_i_glide_ligand_efficiency_sa>
-0.578918

> <r_i_glide_ligand_efficiency_ln>
-1.089505

> <r_i_glide_gscore>
-4.407828

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.106822

> <r_i_glide_hbond>
-0.32

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.704179

> <r_i_glide_evdw>
-22.707405

> <r_i_glide_ecoul>
-8.952261

> <r_i_glide_erotb>
1.201383

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-42.159969

> <r_i_glide_energy>
-31.659666

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.456118

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
50

> <i_i_glide_posenum>
598

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0013

> <r_i_glide_rmsd>
0.656722

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
0

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical
  MOLSOFT 03062010423D

 33 34  0  0  0  0  0  0  0  0999 V2000
   23.9695   38.2496  -19.8371 C   0  0  0
   23.1301   39.5883  -20.6631 S   0  0  0
   22.9025   40.8152  -19.4002 C   0  0  0
   21.6769   40.9097  -18.7511 C   0  0  0
   21.4893   41.8634  -17.7547 C   0  0  0
   22.5455   42.7261  -17.4075 C   0  0  0
   23.7686   42.6359  -18.0742 C   0  0  0
   23.9473   41.6853  -19.0744 C   0  0  0
   22.3718   43.7432  -16.3322 C   0  0  0
   21.0035   43.7872  -15.6456 C   0  0  0
   20.9140   44.7239  -14.4086 C   0  0  0
   21.1209   46.2343  -14.6737 C   0  0  0
   21.2304   46.9665  -13.6739 O   0  5  0
   21.1585   46.6155  -15.8592 O   0  0  0
   23.2608   44.5232  -15.9913 O   0  0  0
   23.6217   36.9276  -20.1349 C   0  0  0
   24.2714   35.8703  -19.4904 C   0  0  0
   25.2821   36.1370  -18.5707 C   0  0  0
   25.6337   37.4593  -18.2801 C   0  0  0
   24.9811   38.5128  -18.9120 C   0  0  0
   20.8680   40.2466  -19.0252 H   0  0  0
   20.5331   41.9199  -17.2467 H   0  0  0
   24.5789   43.3018  -17.8059 H   0  0  0
   24.9003   41.6123  -19.5859 H   0  0  0
   20.7156   42.7764  -15.3468 H   0  0  0
   20.2763   44.0886  -16.3984 H   0  0  0
   21.6176   44.3723  -13.6480 H   0  0  0
   19.9371   44.5987  -13.9475 H   0  0  0
   22.8388   36.7256  -20.8496 H   0  0  0
   24.0067   34.8470  -19.7223 H   0  0  0
   25.8005   35.3300  -18.0800 H   0  0  0
   26.4262   37.6574  -17.5694 H   0  0  0
   25.2573   39.5325  -18.6839 H   0  0  0
  1  2  1
  1 16  2
  1 20  1
  2  3  1
  3  4  1
  3  8  2
  4  5  2
  4 21  1
  5  6  1
  5 22  1
  6  7  2
  6  9  1
  7  8  1
  7 23  1
  8 24  1
  9 10  1
  9 15  2
 10 11  1
 10 25  1
 10 26  1
 11 12  1
 11 27  1
 11 28  1
 12 13  1
 12 14  2
 16 17  1
 16 29  1
 17 18  2
 17 30  1
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 33  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  22 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.66

> <r_i_docking_score>
-3.843

> <L>
0

> <Code>
Scifinder CAS: 36330-84-4

> <SMILES>
C(SC1=CC=C(C=C1)C(CCC(O)=O)=O)(=CC1)C=CC=1

> <O>
1

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
20

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.842052

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
26

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.192151

> <r_i_glide_ligand_efficiency_sa>
-0.521577

> <r_i_glide_ligand_efficiency_ln>
-0.961779

> <r_i_glide_gscore>
-3.843311

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.243479

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.723919

> <r_i_glide_evdw>
-24.788752

> <r_i_glide_ecoul>
-12.182655

> <r_i_glide_erotb>
2.673894

> <r_i_glide_esite>
-0.002971

> <r_i_glide_emodel>
-49.441997

> <r_i_glide_energy>
-36.971407

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.027674

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
147

> <i_i_glide_posenum>
26

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.521616

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical
  MOLSOFT 03062010423D

 33 34  0  0  0  0  0  0  0  0999 V2000
   23.8766   41.6382  -22.1706 C   0  0  0
   23.6558   40.3951  -20.9306 S   0  0  0
   23.3459   41.3821  -19.5030 C   0  0  0
   22.0689   41.4074  -18.9474 C   0  0  0
   21.8163   42.1897  -17.8276 C   0  0  0
   22.8516   42.9539  -17.2565 C   0  0  0
   24.1357   42.9177  -17.8137 C   0  0  0
   24.3780   42.1305  -18.9395 C   0  0  0
   22.5907   43.8008  -16.0369 C   0  0  0
   21.1351   43.8178  -15.5120 C   0  0  0
   20.8149   44.8029  -14.3529 C   0  0  0
   21.1010   46.2851  -14.6576 C   0  0  0
   21.2104   47.0445  -13.6752 O   0  5  0
   21.2114   46.6218  -15.8608 O   0  0  0
   23.4626   44.4656  -15.4679 O   0  0  0
   25.0645   41.6878  -22.8970 C   0  0  0
   25.2397   42.6666  -23.8706 C   0  0  0
   24.2253   43.5919  -24.1182 C   0  0  0
   23.0389   43.5415  -23.3927 C   0  0  0
   22.8612   42.5597  -22.4196 C   0  0  0
   21.2820   40.8174  -19.3842 H   0  0  0
   20.8246   42.2032  -17.4022 H   0  0  0
   24.9392   43.4966  -17.3771 H   0  0  0
   25.3679   42.1005  -19.3735 H   0  0  0
   20.8871   42.8070  -15.1973 H   0  0  0
   20.4746   44.0526  -16.3477 H   0  0  0
   21.3570   44.4973  -13.4553 H   0  0  0
   19.7640   44.7234  -14.0829 H   0  0  0
   25.8464   40.9696  -22.7029 H   0  0  0
   26.1634   42.7099  -24.4320 H   0  0  0
   24.3655   44.3545  -24.8742 H   0  0  0
   22.2535   44.2624  -23.5844 H   0  0  0
   21.9401   42.5211  -21.8537 H   0  0  0
  1  2  1
  1 16  2
  1 20  1
  2  3  1
  3  4  1
  3  8  2
  4  5  2
  4 21  1
  5  6  1
  5 22  1
  6  7  2
  6  9  1
  7  8  1
  7 23  1
  8 24  1
  9 10  1
  9 15  2
 10 11  1
 10 25  1
 10 26  1
 11 12  1
 11 27  1
 11 28  1
 12 13  1
 12 14  2
 16 17  1
 16 29  1
 17 18  2
 17 30  1
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 33  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  22 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.68

> <r_i_docking_score>
-3.53

> <L>
0

> <Code>
Scifinder CAS: 36330-84-4

> <SMILES>
C(SC1=CC=C(C=C1)C(CCC(O)=O)=O)(=CC1)C=CC=1

> <O>
2

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
20

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.842052

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
26

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.176497

> <r_i_glide_ligand_efficiency_sa>
-0.479087

> <r_i_glide_ligand_efficiency_ln>
-0.883428

> <r_i_glide_gscore>
-3.530244

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.316064

> <r_i_glide_hbond>
-0.543123

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.619394

> <r_i_glide_evdw>
-20.841492

> <r_i_glide_ecoul>
-11.196843

> <r_i_glide_erotb>
2.673894

> <r_i_glide_esite>
-0.003956

> <r_i_glide_emodel>
-43.669964

> <r_i_glide_energy>
-32.038335

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.590233

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
112

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.461671

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical
  MOLSOFT 03062010423D

 33 34  0  0  0  0  0  0  0  0999 V2000
   21.8766   39.3027  -21.0751 C   0  0  0
   23.3970   40.1486  -20.7418 S   0  0  0
   23.0797   41.2499  -19.3561 C   0  0  0
   21.8271   41.2478  -18.7141 C   0  0  0
   21.5995   42.0640  -17.6435 C   0  0  0
   22.6205   42.9156  -17.1686 C   0  0  0
   23.8683   42.9250  -17.8149 C   0  0  0
   24.0916   42.0712  -18.8932 C   0  0  0
   22.3999   43.8038  -15.9606 C   0  0  0
   21.0218   43.7187  -15.3122 C   0  0  0
   20.6595   44.7400  -14.2125 C   0  0  0
   20.8069   46.2116  -14.6078 C   0  0  0
   20.8135   47.0405  -13.6738 O   0  5  0
   20.8916   46.4919  -15.8348 O   0  0  0
   23.2710   44.5476  -15.4784 O   0  0  0
   20.6911   40.0306  -21.2369 C   0  0  0
   19.5002   39.3615  -21.5151 C   0  0  0
   19.4980   37.9682  -21.6284 C   0  0  0
   20.6811   37.2461  -21.4458 C   0  0  0
   21.8748   37.9093  -21.1794 C   0  0  0
   21.0358   40.6027  -19.0446 H   0  0  0
   20.6266   42.0341  -17.1409 H   0  0  0
   24.6609   43.5603  -17.4583 H   0  0  0
   25.0624   42.0647  -19.3798 H   0  0  0
   20.8919   42.7195  -14.9245 H   0  0  0
   20.3167   43.8481  -16.1276 H   0  0  0
   21.2088   44.5332  -13.2916 H   0  0  0
   19.6246   44.5898  -13.9393 H   0  0  0
   20.6954   41.1127  -21.1314 H   0  0  0
   18.5880   39.9211  -21.6616 H   0  0  0
   18.5767   37.4475  -21.8731 H   0  0  0
   20.6694   36.1618  -21.5339 H   0  0  0
   22.7935   37.3568  -21.0653 H   0  0  0
  1  2  1
  1 16  2
  1 20  1
  2  3  1
  3  4  1
  3  8  2
  4  5  2
  4 21  1
  5  6  1
  5 22  1
  6  7  2
  6  9  1
  7  8  1
  7 23  1
  8 24  1
  9 10  1
  9 15  2
 10 11  1
 10 25  1
 10 26  1
 11 12  1
 11 27  1
 11 28  1
 12 13  1
 12 14  2
 16 17  1
 16 29  1
 17 18  2
 17 30  1
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 33  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  22 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.69

> <r_i_docking_score>
-3.492

> <L>
0

> <Code>
Scifinder CAS: 36330-84-4

> <SMILES>
C(SC1=CC=C(C=C1)C(CCC(O)=O)=O)(=CC1)C=CC=1

> <O>
3

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
20

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.842052

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source (3):   1. Chemieliva 2. Hong Kong Chemhere 3. Atomax Chemicals 4. Apichemical-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
26

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.17459

> <r_i_glide_ligand_efficiency_sa>
-0.473911

> <r_i_glide_ligand_efficiency_ln>
-0.873883

> <r_i_glide_gscore>
-3.492104

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.350946

> <r_i_glide_hbond>
-0.458491

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.714076

> <r_i_glide_evdw>
-21.497164

> <r_i_glide_ecoul>
-10.234563

> <r_i_glide_erotb>
2.673894

> <r_i_glide_esite>
-0.032442

> <r_i_glide_emodel>
-43.183251

> <r_i_glide_energy>
-31.731727

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.692737

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
763

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.633225

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source: (1) Hong Kong Chemhere Co., Ltd.
  MOLSOFT 03062010423D

 35 36  0  0  0  0  0  0  0  0999 V2000
   23.6008   41.7988  -22.1665 C   0  0  0
   23.5399   40.5370  -20.8959 S   0  0  0
   23.2359   41.4799  -19.4083 C   0  0  0
   21.9584   41.5031  -18.8524 C   0  0  0
   21.7155   42.2545  -17.7077 C   0  0  0
   22.7576   42.9927  -17.1201 C   0  0  0
   24.0410   42.9557  -17.6814 C   0  0  0
   24.2782   42.1953  -18.8230 C   0  0  0
   22.5138   43.8172  -15.8934 C   0  0  0
   21.0637   43.8591  -15.3773 C   0  0  0
   20.7475   44.9012  -14.2727 C   0  0  0
   21.0847   46.3613  -14.6278 C   0  0  0
   21.2112   47.1549  -13.6750 O   0  5  0
   21.2098   46.6471  -15.8401 O   0  0  0
   23.3998   44.4493  -15.3110 O   0  0  0
   24.8773   39.9450  -20.7751 O   0  0  0
   22.3608   39.7005  -21.1575 O   0  0  0
   22.4117   42.2997  -22.6964 C   0  0  0
   22.4550   43.2835  -23.6803 C   0  0  0
   23.6862   43.7639  -24.1311 C   0  0  0
   24.8730   43.2598  -23.5998 C   0  0  0
   24.8318   42.2736  -22.6134 C   0  0  0
   21.1570   40.9425  -19.3086 H   0  0  0
   20.7233   42.2679  -17.2844 H   0  0  0
   24.8498   43.5139  -17.2299 H   0  0  0
   25.2659   42.1672  -19.2590 H   0  0  0
   20.7915   42.8655  -15.0277 H   0  0  0
   20.4121   44.0802  -16.2221 H   0  0  0
   21.2116   44.6117  -13.3317 H   0  0  0
   19.6800   44.8716  -14.0750 H   0  0  0
   21.4611   41.9267  -22.3436 H   0  0  0
   21.5374   43.6754  -24.0946 H   0  0  0
   23.7196   44.5268  -24.8947 H   0  0  0
   25.8244   43.6302  -23.9498 H   0  0  0
   25.7507   41.8830  -22.1990 H   0  0  0
  1  2  1
  1 18  2
  1 22  1
  2  3  1
  2 16  2
  2 17  2
  3  4  1
  3  8  2
  4  5  2
  4 23  1
  5  6  1
  5 24  1
  6  7  2
  6  9  1
  7  8  1
  7 25  1
  8 26  1
  9 10  1
  9 15  2
 10 11  1
 10 27  1
 10 28  1
 11 12  1
 11 29  1
 11 30  1
 12 13  1
 12 14  2
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 21  1
 20 33  1
 21 22  2
 21 34  1
 22 35  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.18

> <r_i_docking_score>
-4.879

> <L>
0

> <Code>
Scifinder CAS: 63471-91-0

> <SMILES>
C1(S(C(C2)=CC=C(C=2)C(CCC(O)=O)=O)(=O)=O)C=CC=CC=1

> <O>
11

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
17

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
18.935118

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (1) Hong Kong Chemhere Co., Ltd.-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
22

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.221756

> <r_i_glide_ligand_efficiency_sa>
-0.62137

> <r_i_glide_ligand_efficiency_ln>
-1.192518

> <r_i_glide_gscore>
-4.878941

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.317953

> <r_i_glide_hbond>
-0.559943

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.413509

> <r_i_glide_evdw>
-22.110197

> <r_i_glide_ecoul>
-10.589688

> <r_i_glide_erotb>
1.109964

> <r_i_glide_esite>
-0.003537

> <r_i_glide_emodel>
-49.368453

> <r_i_glide_energy>
-32.699885

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.463806

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
14

> <i_i_glide_posenum>
296

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.383853

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source: (1) Hong Kong Chemhere Co., Ltd.
  MOLSOFT 03062010423D

 35 36  0  0  0  0  0  0  0  0999 V2000
   23.2729   38.8056  -20.0738 C   0  0  0
   22.5874   40.3814  -20.6020 S   0  0  0
   22.5657   41.4434  -19.1558 C   0  0  0
   23.7134   42.1486  -18.8052 C   0  0  0
   23.7144   42.9551  -17.6735 C   0  0  0
   22.5602   43.0585  -16.8816 C   0  0  0
   21.3929   42.3612  -17.2539 C   0  0  0
   21.4020   41.5523  -18.3901 C   0  0  0
   22.6003   43.9048  -15.6387 C   0  0  0
   21.3191   43.9646  -14.7795 C   0  0  0
   20.4926   45.2680  -14.8929 C   0  0  0
   21.2923   46.5576  -14.7057 C   0  0  0
   21.2083   47.1247  -13.6041 O   0  5  0
   21.9644   46.9537  -15.6747 O   0  0  0
   23.6034   44.5240  -15.2747 O   0  0  0
   21.1912   40.1354  -20.9902 O   0  0  0
   23.5436   40.9581  -21.5529 O   0  0  0
   24.4148   38.7805  -19.2652 C   0  0  0
   24.9445   37.5544  -18.8582 C   0  0  0
   24.3357   36.3635  -19.2582 C   0  0  0
   23.1981   36.3924  -20.0683 C   0  0  0
   22.6639   37.6128  -20.4747 C   0  0  0
   24.6111   42.0612  -19.4054 H   0  0  0
   24.6134   43.4890  -17.4010 H   0  0  0
   20.4940   42.4361  -16.6654 H   0  0  0
   20.5123   41.0047  -18.6686 H   0  0  0
   21.6451   43.8885  -13.7394 H   0  0  0
   20.6954   43.0840  -14.8924 H   0  0  0
   19.7105   45.2569  -14.1346 H   0  0  0
   20.0112   45.3134  -15.8667 H   0  0  0
   24.8846   39.7034  -18.9577 H   0  0  0
   25.8301   37.5288  -18.2322 H   0  0  0
   24.7484   35.4118  -18.9415 H   0  0  0
   22.7275   35.4657  -20.3773 H   0  0  0
   21.7831   37.6380  -21.1007 H   0  0  0
  1  2  1
  1 18  2
  1 22  1
  2  3  1
  2 16  2
  2 17  2
  3  4  1
  3  8  2
  4  5  2
  4 23  1
  5  6  1
  5 24  1
  6  7  2
  6  9  1
  7  8  1
  7 25  1
  8 26  1
  9 10  1
  9 15  2
 10 11  1
 10 27  1
 10 28  1
 11 12  1
 11 29  1
 11 30  1
 12 13  1
 12 14  2
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 21  1
 20 33  1
 21 22  2
 21 34  1
 22 35  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.2

> <r_i_docking_score>
-5.57

> <L>
0

> <Code>
Scifinder CAS: 63471-91-0

> <SMILES>
C1(S(C(C2)=CC=C(C=2)C(CCC(O)=O)=O)(=O)=O)C=CC=CC=1

> <O>
9

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
17

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
18.935118

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (1) Hong Kong Chemhere Co., Ltd.-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
22

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.253185

> <r_i_glide_ligand_efficiency_sa>
-0.709435

> <r_i_glide_ligand_efficiency_ln>
-1.361529

> <r_i_glide_gscore>
-5.570374

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.337222

> <r_i_glide_hbond>
-0.580451

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.531893

> <r_i_glide_evdw>
-21.375986

> <r_i_glide_ecoul>
-14.241866

> <r_i_glide_erotb>
1.109964

> <r_i_glide_esite>
-0.025692

> <r_i_glide_emodel>
-51.675063

> <r_i_glide_energy>
-35.617852

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
6.476715

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
602

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.634941

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Commercial source: (1) Hong Kong Chemhere Co., Ltd.
  MOLSOFT 03062010423D

 35 36  0  0  0  0  0  0  0  0999 V2000
   24.3998   38.6448  -19.7806 C   0  0  0
   23.8354   40.1287  -20.6157 S   0  0  0
   23.4307   41.2495  -19.2789 C   0  0  0
   22.1278   41.2964  -18.7851 C   0  0  0
   21.8176   42.1491  -17.7286 C   0  0  0
   22.8197   42.9573  -17.1640 C   0  0  0
   24.1233   42.9107  -17.6755 C   0  0  0
   24.4263   42.0575  -18.7313 C   0  0  0
   22.5164   43.8563  -16.0035 C   0  0  0
   21.0568   43.8692  -15.5079 C   0  0  0
   20.7317   44.8563  -14.3516 C   0  0  0
   21.0528   46.3318  -14.6552 C   0  0  0
   21.2110   47.0842  -13.6744 O   0  5  0
   21.1340   46.6708  -15.8592 O   0  0  0
   23.3652   44.5570  -15.4468 O   0  0  0
   22.5899   39.8068  -21.3251 O   0  0  0
   24.9881   40.6918  -21.3292 O   0  0  0
   23.6112   37.4923  -19.7982 C   0  0  0
   24.0505   36.3448  -19.1421 C   0  0  0
   25.2752   36.3523  -18.4738 C   0  0  0
   26.0621   37.5036  -18.4604 C   0  0  0
   25.6254   38.6522  -19.1136 C   0  0  0
   21.3602   40.6684  -19.2142 H   0  0  0
   20.8100   42.1736  -17.3448 H   0  0  0
   24.9009   43.5281  -17.2459 H   0  0  0
   25.4358   42.0158  -19.1186 H   0  0  0
   20.7992   42.8596  -15.1919 H   0  0  0
   20.4112   44.1027  -16.3525 H   0  0  0
   21.2276   44.5434  -13.4343 H   0  0  0
   19.6769   44.7978  -14.1013 H   0  0  0
   22.6629   37.4895  -20.3148 H   0  0  0
   23.4428   35.4510  -19.1504 H   0  0  0
   25.6177   35.4629  -17.9631 H   0  0  0
   27.0098   37.5041  -17.9370 H   0  0  0
   26.2323   39.5463  -19.1011 H   0  0  0
  1  2  1
  1 18  2
  1 22  1
  2  3  1
  2 16  2
  2 17  2
  3  4  1
  3  8  2
  4  5  2
  4 23  1
  5  6  1
  5 24  1
  6  7  2
  6  9  1
  7  8  1
  7 25  1
  8 26  1
  9 10  1
  9 15  2
 10 11  1
 10 27  1
 10 28  1
 11 12  1
 11 29  1
 11 30  1
 12 13  1
 12 14  2
 18 19  1
 18 31  1
 19 20  2
 19 32  1
 20 21  1
 20 33  1
 21 22  2
 21 34  1
 22 35  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.4

> <r_i_docking_score>
-5.239

> <L>
0

> <Code>
Scifinder CAS: 63471-91-0

> <SMILES>
C1(S(C(C2)=CC=C(C=2)C(CCC(O)=O)=O)(=O)=O)C=CC=CC=1

> <O>
10

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFTKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
17

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
18.935118

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Commercial source: (1) Hong Kong Chemhere Co., Ltd.-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
22

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.238121

> <r_i_glide_ligand_efficiency_sa>
-0.667224

> <r_i_glide_ligand_efficiency_ln>
-1.28052

> <r_i_glide_gscore>
-5.23896

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.173361

> <r_i_glide_hbond>
-0.52754

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.450387

> <r_i_glide_evdw>
-24.40575

> <r_i_glide_ecoul>
-13.135702

> <r_i_glide_erotb>
1.109964

> <r_i_glide_esite>
-0.006992

> <r_i_glide_emodel>
-55.346049

> <r_i_glide_energy>
-37.541452

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.685933

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
67

> <i_i_glide_posenum>
432

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.435781

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
C21H21F2NO5S
  MOLSOFT 03062010423D

 34 35  0  0  0  0  0  0  0  0999 V2000
   24.4059   38.7781  -19.9129 C   0  0  0
   23.8605   40.2429  -20.8574 S   0  0  0
   23.4665   41.3153  -19.4412 C   0  0  0
   22.1678   41.3377  -18.9384 C   0  0  0
   21.8616   42.1597  -17.8548 C   0  0  0
   22.8667   42.9586  -17.2707 C   0  0  0
   24.1711   42.9251  -17.7917 C   0  0  0
   24.4666   42.1025  -18.8750 C   0  0  0
   22.5652   43.8382  -16.0874 C   0  0  0
   21.1077   43.8472  -15.5918 C   0  0  0
   20.8178   44.8038  -14.3999 C   0  0  0
   21.0869   46.2951  -14.6743 C   0  0  0
   21.2100   47.0308  -13.6747 O   0  5  0
   21.1696   46.6601  -15.8705 O   0  0  0
   23.4184   44.5256  -15.5173 O   0  0  0
   25.1299   40.8264  -21.4910 O   0  0  0
   23.6204   37.6263  -19.9159 C   0  0  0
   24.0356   36.5039  -19.1996 C   0  0  0
   25.2355   36.5428  -18.4829 C   0  0  0
   26.0201   37.7004  -18.4799 C   0  0  0
   25.6039   38.8217  -19.1966 C   0  0  0
   21.3988   40.7204  -19.3827 H   0  0  0
   20.8532   42.1713  -17.4644 H   0  0  0
   24.9504   43.5337  -17.3493 H   0  0  0
   25.4705   42.0741  -19.2756 H   0  0  0
   20.8609   42.8349  -15.2851 H   0  0  0
   20.4359   44.0930  -16.4189 H   0  0  0
   21.4118   44.4936  -13.5361 H   0  0  0
   19.7857   44.7093  -14.0837 H   0  0  0
   22.6924   37.6007  -20.4729 H   0  0  0
   23.4331   35.6081  -19.1989 H   0  0  0
   25.5599   35.6757  -17.9280 H   0  0  0
   26.9464   37.7256  -17.9223 H   0  0  0
   26.2081   39.7171  -19.2019 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 15  2
 10 11  1
 10 26  1
 10 27  1
 11 12  1
 11 28  1
 11 29  1
 12 13  1
 12 14  2
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.11

> <r_i_docking_score>
-5.077

> <L>
0

> <Code>
Scifinder CAS: 63471-92-1

> <SMILES>
C(S(C(C1)=CC=C(C=1)C(CCC(O)=O)=O)=O)(=C1)C=CC=C1

> <O>
5

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbU0BdKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
18

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.572873

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
C21H21F2NO5S-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
24

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.241784

> <r_i_glide_ligand_efficiency_sa>
-0.667065

> <r_i_glide_ligand_efficiency_ln>
-1.255395

> <r_i_glide_gscore>
-5.077772

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.120164

> <r_i_glide_hbond>
-0.526672

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.535409

> <r_i_glide_evdw>
-24.151587

> <r_i_glide_ecoul>
-12.658845

> <r_i_glide_erotb>
1.215495

> <r_i_glide_esite>
-0.004614

> <r_i_glide_emodel>
-52.992281

> <r_i_glide_energy>
-36.810431

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.530269

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
8

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.473843

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
C21H21F2NO5S
  MOLSOFT 03062010423D

 34 35  0  0  0  0  0  0  0  0999 V2000
   22.6526   41.4248  -21.9662 C   0  0  0
   23.2853   40.2330  -20.7365 S   0  0  0
   23.0319   41.3061  -19.2892 C   0  0  0
   24.0931   42.0629  -18.8009 C   0  0  0
   23.8978   42.8949  -17.7007 C   0  0  0
   22.6384   42.9637  -17.0921 C   0  0  0
   21.5760   42.1888  -17.5914 C   0  0  0
   21.7782   41.3635  -18.6885 C   0  0  0
   22.4387   43.8680  -15.9055 C   0  0  0
   21.0132   43.9218  -15.3161 C   0  0  0
   20.7336   44.9911  -14.2215 C   0  0  0
   21.0815   46.4404  -14.6102 C   0  0  0
   21.2113   47.2551  -13.6748 O   0  5  0
   21.2086   46.7020  -15.8282 O   0  0  0
   23.3415   44.5521  -15.4103 O   0  0  0
   22.2355   39.1218  -20.6255 O   0  0  0
   21.3835   41.2450  -22.5140 C   0  0  0
   20.9038   42.1592  -23.4471 C   0  0  0
   21.6917   43.2466  -23.8264 C   0  0  0
   22.9606   43.4221  -23.2747 C   0  0  0
   23.4442   42.5087  -22.3414 C   0  0  0
   25.0623   42.0113  -19.2743 H   0  0  0
   24.7218   43.4869  -17.3203 H   0  0  0
   20.6033   42.2312  -17.1309 H   0  0  0
   20.9643   40.7678  -19.0758 H   0  0  0
   20.7548   42.9346  -14.9358 H   0  0  0
   20.3375   44.1220  -16.1432 H   0  0  0
   21.2100   44.7106  -13.2809 H   0  0  0
   19.6717   44.9850  -13.9887 H   0  0  0
   20.7786   40.4025  -22.2172 H   0  0  0
   19.9220   42.0273  -23.8778 H   0  0  0
   21.3169   43.9545  -24.5519 H   0  0  0
   23.5657   44.2665  -23.5671 H   0  0  0
   24.4250   42.6409  -21.9101 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 15  2
 10 11  1
 10 26  1
 10 27  1
 11 12  1
 11 28  1
 11 29  1
 12 13  1
 12 14  2
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.12

> <r_i_docking_score>
-5.047

> <L>
0

> <Code>
Scifinder CAS: 63471-92-1

> <SMILES>
C(S(C(C1)=CC=C(C=1)C(CCC(O)=O)=O)=O)(=C1)C=CC=C1

> <O>
6

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbU0BdKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
18

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.572873

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
C21H21F2NO5S-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
24

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.240319

> <r_i_glide_ligand_efficiency_sa>
-0.663023

> <r_i_glide_ligand_efficiency_ln>
-1.247788

> <r_i_glide_gscore>
-5.047005

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.38804

> <r_i_glide_hbond>
-0.528478

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.599859

> <r_i_glide_evdw>
-21.988722

> <r_i_glide_ecoul>
-10.971399

> <r_i_glide_erotb>
1.215495

> <r_i_glide_esite>
-0.000976

> <r_i_glide_emodel>
-49.293322

> <r_i_glide_energy>
-32.960121

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.0222

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
150

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.31967

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
C21H21F2NO5S
  MOLSOFT 03062010423D

 34 35  0  0  0  0  0  0  0  0999 V2000
   25.0592   39.2380  -19.8806 C   0  0  0
   23.8360   40.2335  -20.7701 S   0  0  0
   23.4020   41.3090  -19.3620 C   0  0  0
   22.1051   41.2762  -18.8524 C   0  0  0
   21.7666   42.0987  -17.7812 C   0  0  0
   22.7371   42.9468  -17.2162 C   0  0  0
   24.0404   42.9688  -17.7374 C   0  0  0
   24.3674   42.1552  -18.8140 C   0  0  0
   22.4098   43.8291  -16.0507 C   0  0  0
   20.9715   43.7594  -15.5171 C   0  0  0
   20.6581   44.7311  -14.3373 C   0  0  0
   20.8983   46.2189  -14.6501 C   0  0  0
   21.1116   46.9684  -13.6746 O   0  5  0
   20.8653   46.5717  -15.8519 O   0  0  0
   23.2180   44.5754  -15.5145 O   0  0  0
   24.6343   41.1251  -21.7229 O   0  0  0
   24.6532   38.0945  -19.1877 C   0  0  0
   25.6015   37.3506  -18.4871 C   0  0  0
   26.9429   37.7583  -18.4835 C   0  0  0
   27.3343   38.8971  -19.1843 C   0  0  0
   26.3919   39.6353  -19.8883 C   0  0  0
   21.3646   40.6212  -19.2855 H   0  0  0
   20.7606   42.0740  -17.3941 H   0  0  0
   24.7867   43.6183  -17.3127 H   0  0  0
   25.3707   42.1768  -19.2194 H   0  0  0
   20.7723   42.7277  -15.2292 H   0  0  0
   20.2951   43.9809  -16.3433 H   0  0  0
   21.2135   44.4228  -13.4493 H   0  0  0
   19.6138   44.6341  -14.0581 H   0  0  0
   23.6140   37.7931  -19.1961 H   0  0  0
   25.3069   36.4655  -17.9409 H   0  0  0
   27.6749   37.1941  -17.9277 H   0  0  0
   28.3652   39.2052  -19.1822 H   0  0  0
   26.6921   40.5179  -20.4300 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 15  2
 10 11  1
 10 26  1
 10 27  1
 11 12  1
 11 28  1
 11 29  1
 12 13  1
 12 14  2
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.13

> <r_i_docking_score>
-4.998

> <L>
0

> <Code>
Scifinder CAS: 63471-92-1

> <SMILES>
C(S(C(C1)=CC=C(C=1)C(CCC(O)=O)=O)=O)(=C1)C=CC=C1

> <O>
7

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbU0BdKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
18

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.572873

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
C21H21F2NO5S-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
24

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.238009

> <r_i_glide_ligand_efficiency_sa>
-0.65665

> <r_i_glide_ligand_efficiency_ln>
-1.235794

> <r_i_glide_gscore>
-4.998497

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.199649

> <r_i_glide_hbond>
-0.466739

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.629101

> <r_i_glide_evdw>
-24.443007

> <r_i_glide_ecoul>
-11.154669

> <r_i_glide_erotb>
1.215495

> <r_i_glide_esite>
-0.023152

> <r_i_glide_emodel>
-51.293011

> <r_i_glide_energy>
-35.597675

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.97414

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
967

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.58273

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
C21H21F2NO5S
  MOLSOFT 03062010423D

 34 35  0  0  0  0  0  0  0  0999 V2000
   23.5720   41.7052  -22.0261 C   0  0  0
   23.5754   40.3494  -20.8045 S   0  0  0
   23.2549   41.3905  -19.3483 C   0  0  0
   21.9775   41.4228  -18.7977 C   0  0  0
   21.7239   42.2256  -17.6915 C   0  0  0
   22.7594   43.0012  -17.1362 C   0  0  0
   24.0420   42.9554  -17.6971 C   0  0  0
   24.2883   42.1496  -18.8037 C   0  0  0
   22.5084   43.8762  -15.9419 C   0  0  0
   21.0645   43.9046  -15.4081 C   0  0  0
   20.7448   44.9404  -14.2980 C   0  0  0
   21.0853   46.4040  -14.6363 C   0  0  0
   21.2113   47.1864  -13.6747 O   0  5  0
   21.2111   46.7058  -15.8462 O   0  0  0
   23.3847   44.5550  -15.3943 O   0  0  0
   25.0259   39.8781  -20.6807 O   0  0  0
   22.3687   42.3162  -22.3719 C   0  0  0
   22.3643   43.3531  -23.3012 C   0  0  0
   23.5635   43.7731  -23.8809 C   0  0  0
   24.7667   43.1565  -23.5323 C   0  0  0
   24.7719   42.1198  -22.6023 C   0  0  0
   21.1855   40.8273  -19.2282 H   0  0  0
   20.7312   42.2464  -17.2676 H   0  0  0
   24.8435   43.5457  -17.2746 H   0  0  0
   25.2766   42.1139  -19.2393 H   0  0  0
   20.8055   42.9059  -15.0567 H   0  0  0
   20.4109   44.1161  -16.2510 H   0  0  0
   21.2119   44.6352  -13.3630 H   0  0  0
   19.6819   44.9105  -14.0743 H   0  0  0
   21.4426   41.9884  -21.9206 H   0  0  0
   21.4364   43.8318  -23.5730 H   0  0  0
   23.5599   44.5788  -24.6010 H   0  0  0
   25.6920   43.4831  -23.9826 H   0  0  0
   25.7009   41.6392  -22.3287 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 15  2
 10 11  1
 10 26  1
 10 27  1
 11 12  1
 11 28  1
 11 29  1
 12 13  1
 12 14  2
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.15

> <r_i_docking_score>
-4.956

> <L>
0

> <Code>
Scifinder CAS: 63471-92-1

> <SMILES>
C(S(C(C1)=CC=C(C=1)C(CCC(O)=O)=O)=O)(=C1)C=CC=C1

> <O>
8

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbU0BAXSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
18

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.632149

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
C21H21F2NO5S-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
23

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.236014

> <r_i_glide_ligand_efficiency_sa>
-0.651146

> <r_i_glide_ligand_efficiency_ln>
-1.225436

> <r_i_glide_gscore>
-4.956603

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.378836

> <r_i_glide_hbond>
-0.540877

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.552839

> <r_i_glide_evdw>
-22.102894

> <r_i_glide_ecoul>
-10.614762

> <r_i_glide_erotb>
1.215495

> <r_i_glide_esite>
-0.002187

> <r_i_glide_emodel>
-49.510155

> <r_i_glide_energy>
-32.717656

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.388856

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
647

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.360081

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
C21H21F2NO5S
  MOLSOFT 03062010423D

 34 35  0  0  0  0  0  0  0  0999 V2000
   24.3558   38.7499  -19.9076 C   0  0  0
   23.7762   40.2042  -20.8511 S   0  0  0
   23.4032   41.2898  -19.4263 C   0  0  0
   24.4089   42.0909  -18.8875 C   0  0  0
   24.1263   42.9200  -17.8064 C   0  0  0
   22.8358   42.9475  -17.2634 C   0  0  0
   21.8257   42.1344  -17.8149 C   0  0  0
   22.1171   41.3059  -18.8936 C   0  0  0
   22.5496   43.8390  -16.0911 C   0  0  0
   21.1007   43.8297  -15.5594 C   0  0  0
   20.8154   44.7962  -14.3806 C   0  0  0
   21.0900   46.2840  -14.6663 C   0  0  0
   21.2086   47.0331  -13.6746 O   0  5  0
   21.1788   46.6368  -15.8630 O   0  0  0
   23.4014   44.5555  -15.5549 O   0  0  0
   22.4260   39.8134  -21.4652 O   0  0  0
   23.6140   37.5708  -19.9308 C   0  0  0
   24.0590   36.4606  -19.2138 C   0  0  0
   25.2457   36.5387  -18.4808 C   0  0  0
   25.9869   37.7236  -18.4667 C   0  0  0
   25.5410   38.8303  -19.1805 C   0  0  0
   25.4051   42.0667  -19.3057 H   0  0  0
   24.9076   43.5406  -17.3866 H   0  0  0
   20.8265   42.1399  -17.4065 H   0  0  0
   21.3471   40.6748  -19.3175 H   0  0  0
   20.8658   42.8146  -15.2393 H   0  0  0
   20.4143   44.0557  -16.3732 H   0  0  0
   21.3944   44.4691  -13.5185 H   0  0  0
   19.7779   44.7056  -14.0718 H   0  0  0
   22.6989   37.5165  -20.5019 H   0  0  0
   23.4875   35.5434  -19.2251 H   0  0  0
   25.5945   35.6799  -17.9250 H   0  0  0
   26.9065   37.7771  -17.8996 H   0  0  0
   26.1071   39.7483  -19.1712 H   0  0  0
  1  2  1
  1 17  2
  1 21  1
  2  3  1
  2 16  2
  3  4  1
  3  8  2
  4  5  2
  4 22  1
  5  6  1
  5 23  1
  6  7  2
  6  9  1
  7  8  1
  7 24  1
  8 25  1
  9 10  1
  9 15  2
 10 11  1
 10 26  1
 10 27  1
 11 12  1
 11 28  1
 11 29  1
 12 13  1
 12 14  2
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  23 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  24 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  13  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.5

> <r_i_docking_score>
-5.195

> <L>
0

> <Code>
Scifinder CAS: 63471-92-1

> <SMILES>
C(S(C(C1)=CC=C(C=1)C(CCC(O)=O)=O)=O)(=C1)C=CC=C1

> <O>
4

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbU0BAXSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
18

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.632149

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
C21H21F2NO5S-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
23

> <i_i_glide_rotatable_bonds>
6

> <r_i_glide_ligand_efficiency>
-0.247382

> <r_i_glide_ligand_efficiency_sa>
-0.682509

> <r_i_glide_ligand_efficiency_ln>
-1.284461

> <r_i_glide_gscore>
-5.195331

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.157424

> <r_i_glide_hbond>
-0.516969

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.55429

> <r_i_glide_evdw>
-24.342709

> <r_i_glide_ecoul>
-13.06841

> <r_i_glide_erotb>
1.215495

> <r_i_glide_esite>
-0.004746

> <r_i_glide_emodel>
-54.391122

> <r_i_glide_energy>
-37.411119

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.650148

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
75

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.472488

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.7527  -15.8292 O   0  0  0
   21.0839   46.4863  -14.6126 C   0  0  0
   21.2116   47.2973  -13.6747 O   0  5  0
   20.7330   45.0351  -14.2308 C   0  0  0
   20.9979   43.9778  -15.3377 C   0  0  0
   22.4277   43.8964  -15.9107 C   0  0  0
   23.3379   44.5566  -15.3997 O   0  0  0
   22.6220   42.9901  -17.0970 C   0  0  0
   21.5477   42.2450  -17.6149 C   0  0  0
   21.7475   41.4056  -18.7039 C   0  0  0
   23.0126   41.3020  -19.2794 C   0  0  0
   23.2624   40.2083  -20.6734 S   0  0  0
   24.6657   39.7863  -20.6972 O   0  0  0
   22.1931   39.2055  -20.6180 O   0  0  0
   22.9202   41.1855  -22.1229 N   0  0  0
   23.7248   42.1821  -22.7077 C   0  0  0
   23.1839   42.9972  -23.7044 C   0  0  0
   23.9643   43.9824  -24.3035 C   0  0  0
   25.2876   44.1558  -23.9080 C   0  0  0
   25.8335   43.3509  -22.9136 C   0  0  0
   25.0569   42.3646  -22.3110 C   0  0  0
   24.0832   42.0388  -18.7750 C   0  0  0
   23.8903   42.8829  -17.6850 C   0  0  0
   21.2109   44.7416  -13.2945 H   0  0  0
   19.6716   45.0383  -13.9970 H   0  0  0
   20.7127   42.9913  -14.9709 H   0  0  0
   20.3375   44.2062  -16.1699 H   0  0  0
   20.5667   42.3134  -17.1713 H   0  0  0
   20.9223   40.8316  -19.0995 H   0  0  0
   21.9748   41.1140  -22.4639 H   0  0  0
   22.1582   42.8606  -24.0158 H   0  0  0
   23.5440   44.6091  -25.0767 H   0  0  0
   25.8918   44.9204  -24.3755 H   0  0  0
   26.8602   43.4914  -22.6091 H   0  0  0
   25.4886   41.7487  -21.5450 H   0  0  0
   25.0604   41.9557  -19.2251 H   0  0  0
   24.7224   43.4506  -17.2908 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 30  1
 16 17  2
 16 21  1
 17 18  1
 17 31  1
 18 19  2
 18 32  1
 19 20  1
 19 33  1
 20 21  2
 20 34  1
 21 35  1
 22 23  2
 22 36  1
 23 37  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.22

> <r_i_docking_score>
-4.808

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
18

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0600

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0595

> <r_epik_State_Penalty>
  0.0515

> <r_epik_Charging_Adjusted_Penalty>
0.052005

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.131182

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
1

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.209024

> <r_i_glide_ligand_efficiency_sa>
-0.594435

> <r_i_glide_ligand_efficiency_ln>
-1.162507

> <r_i_glide_gscore>
-4.859041

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.40518

> <r_i_glide_hbond>
-0.529419

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.394123

> <r_i_glide_evdw>
-23.17909

> <r_i_glide_ecoul>
-10.432537

> <r_i_glide_erotb>
1.193516

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-50.543408

> <r_i_glide_energy>
-33.611628

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.946414

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
846

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0515

> <r_i_glide_rmsd>
0.293585

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   20.9029   46.5576  -15.8453 O   0  0  0
   20.9511   46.2083  -14.6436 C   0  0  0
   21.2035   46.9577  -13.6748 O   0  5  0
   20.6786   44.7256  -14.3265 C   0  0  0
   21.0310   43.7481  -15.4884 C   0  0  0
   22.4834   43.7750  -16.0112 C   0  0  0
   23.3340   44.4621  -15.4391 O   0  0  0
   22.7744   42.9364  -17.2256 C   0  0  0
   24.0687   42.9281  -17.7631 C   0  0  0
   24.3508   42.1573  -18.8876 C   0  0  0
   23.3444   41.3950  -19.4780 C   0  0  0
   23.7100   40.4359  -20.9453 S   0  0  0
   22.4749   39.7803  -21.3897 O   0  0  0
   24.4389   41.3392  -21.8417 O   0  0  0
   24.8874   39.1914  -20.4702 N   0  0  0
   24.5772   37.9751  -19.8462 C   0  0  0
   25.3162   37.5598  -18.7376 C   0  0  0
   25.0338   36.3394  -18.1294 C   0  0  0
   24.0125   35.5336  -18.6246 C   0  0  0
   23.2706   35.9440  -19.7300 C   0  0  0
   23.5527   37.1622  -20.3435 C   0  0  0
   22.0554   41.3878  -18.9452 C   0  0  0
   21.7660   42.1563  -17.8208 C   0  0  0
   21.2100   44.4306  -13.4214 H   0  0  0
   19.6169   44.6361  -14.0755 H   0  0  0
   20.7978   42.7281  -15.1844 H   0  0  0
   20.3813   43.9763  -16.3303 H   0  0  0
   24.8513   43.5198  -17.3086 H   0  0  0
   25.3470   42.1566  -19.3062 H   0  0  0
   25.8225   39.5424  -20.3327 H   0  0  0
   26.1133   38.1805  -18.3526 H   0  0  0
   25.6109   36.0157  -17.2758 H   0  0  0
   23.7966   34.5861  -18.1517 H   0  0  0
   22.4814   35.3152  -20.1149 H   0  0  0
   22.9849   37.4697  -21.2071 H   0  0  0
   21.2798   40.7938  -19.4063 H   0  0  0
   20.7662   42.1472  -17.4160 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 30  1
 16 17  2
 16 21  1
 17 18  1
 17 31  1
 18 19  2
 18 32  1
 19 20  1
 19 33  1
 20 21  2
 20 34  1
 21 35  1
 22 23  2
 22 36  1
 23 37  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.48

> <r_i_docking_score>
-4.316

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
19

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0600

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0595

> <r_epik_State_Penalty>
  0.0515

> <r_epik_Charging_Adjusted_Penalty>
0.052005

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.131182

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
1

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.187661

> <r_i_glide_ligand_efficiency_sa>
-0.533684

> <r_i_glide_ligand_efficiency_ln>
-1.0437

> <r_i_glide_gscore>
-4.367714

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.204207

> <r_i_glide_hbond>
-0.505083

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.75188

> <r_i_glide_evdw>
-25.107702

> <r_i_glide_ecoul>
-12.170176

> <r_i_glide_erotb>
1.193516

> <r_i_glide_esite>
-0.019149

> <r_i_glide_emodel>
-49.041366

> <r_i_glide_energy>
-37.277878

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.405318

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
183

> <i_i_glide_posenum>
784

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0515

> <r_i_glide_rmsd>
0.558298

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.2098   46.6053  -15.8248 O   0  0  0
   21.0831   46.3522  -14.6046 C   0  0  0
   21.2112   47.1718  -13.6748 O   0  5  0
   20.7333   44.9051  -14.2095 C   0  0  0
   21.0053   43.8423  -15.3024 C   0  0  0
   22.4364   43.7570  -15.8648 C   0  0  0
   23.3654   44.3336  -15.2871 O   0  0  0
   22.6038   42.9578  -17.1328 C   0  0  0
   21.5063   42.2918  -17.7088 C   0  0  0
   21.6695   41.5742  -18.8874 C   0  0  0
   22.9208   41.5143  -19.4968 C   0  0  0
   23.1104   40.6264  -21.0386 S   0  0  0
   21.9691   39.7166  -21.1882 O   0  0  0
   23.3808   41.6479  -22.0546 O   0  0  0
   24.6029   39.6732  -20.9278 N   0  0  0
   24.7932   38.5597  -20.0982 C   0  0  0
   25.9967   38.4179  -19.4076 C   0  0  0
   26.2076   37.3081  -18.5957 C   0  0  0
   25.2153   36.3386  -18.4687 C   0  0  0
   24.0119   36.4738  -19.1563 C   0  0  0
   23.7988   37.5819  -19.9731 C   0  0  0
   24.0195   42.1578  -18.9265 C   0  0  0
   23.8633   42.8794  -17.7440 C   0  0  0
   21.2118   44.6183  -13.2755 H   0  0  0
   19.6723   44.9009  -13.9762 H   0  0  0
   20.7069   42.8576  -14.9482 H   0  0  0
   20.3529   44.0860  -16.1369 H   0  0  0
   20.5321   42.3354  -17.2486 H   0  0  0
   20.8231   41.0721  -19.3337 H   0  0  0
   25.4318   40.1968  -21.1599 H   0  0  0
   26.7688   39.1668  -19.5051 H   0  0  0
   27.1435   37.1968  -18.0671 H   0  0  0
   25.3837   35.4776  -17.8378 H   0  0  0
   23.2468   35.7183  -19.0594 H   0  0  0
   22.8705   37.6759  -20.5114 H   0  0  0
   24.9871   42.1065  -19.4038 H   0  0  0
   24.7142   43.3818  -17.3047 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 30  1
 16 17  2
 16 21  1
 17 18  1
 17 31  1
 18 19  2
 18 32  1
 19 20  1
 19 33  1
 20 21  2
 20 34  1
 21 35  1
 22 23  2
 22 36  1
 23 37  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.54

> <r_i_docking_score>
-4.117

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
20

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0600

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0595

> <r_epik_State_Penalty>
  0.0515

> <r_epik_Charging_Adjusted_Penalty>
0.052005

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.131182

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
1

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.179004

> <r_i_glide_ligand_efficiency_sa>
-0.509064

> <r_i_glide_ligand_efficiency_ln>
-0.995552

> <r_i_glide_gscore>
-4.168598

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.200382

> <r_i_glide_hbond>
-0.551713

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.716902

> <r_i_glide_evdw>
-24.828346

> <r_i_glide_ecoul>
-10.984149

> <r_i_glide_erotb>
1.193516

> <r_i_glide_esite>
-0.004077

> <r_i_glide_emodel>
-47.453987

> <r_i_glide_energy>
-35.812495

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.026626

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
117

> <i_i_glide_posenum>
388

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0515

> <r_i_glide_rmsd>
0.380328

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   21.2112   46.8655  -15.8504 O   0  0  0
   21.0800   46.5514  -14.6462 C   0  0  0
   21.2183   47.3197  -13.6746 O   0  5  0
   20.7056   45.0931  -14.3280 C   0  0  0
   20.9202   44.0801  -15.4842 C   0  0  0
   22.3594   43.9181  -16.0116 C   0  0  0
   23.2831   44.5566  -15.4991 O   0  0  0
   22.5426   42.9641  -17.1577 C   0  0  0
   21.4490   42.2485  -17.6776 C   0  0  0
   21.6350   41.3694  -18.7395 C   0  0  0
   22.9054   41.1980  -19.2861 C   0  0  0
   23.1290   40.0641  -20.6654 S   0  0  0
   24.5626   39.7554  -20.7162 O   0  0  0
   22.2297   38.9456  -20.3539 O   0  0  0
   22.5770   40.9594  -21.8391 N   0  5  0
   23.2270   41.9422  -22.5549 C   0  0  0
   22.5596   42.5975  -23.6010 C   0  0  0
   23.1894   43.5956  -24.3424 C   0  0  0
   24.4959   43.9575  -24.0552 C   0  0  0
   25.1798   43.3273  -23.0271 C   0  0  0
   24.5561   42.3294  -22.2799 C   0  0  0
   23.9977   41.9019  -18.7744 C   0  0  0
   23.8182   42.7849  -17.7104 C   0  0  0
   21.2108   44.7461  -13.4280 H   0  0  0
   19.6523   45.1073  -14.0611 H   0  0  0
   20.5699   43.1012  -15.1578 H   0  0  0
   20.2891   44.3706  -16.3228 H   0  0  0
   20.4613   42.3747  -17.2612 H   0  0  0
   20.7950   40.8204  -19.1412 H   0  0  0
   21.5423   42.3237  -23.8346 H   0  0  0
   22.6572   44.0881  -25.1436 H   0  0  0
   24.9816   44.7314  -24.6331 H   0  0  0
   26.1980   43.6110  -22.8038 H   0  0  0
   25.1044   41.8563  -21.4868 H   0  0  0
   24.9814   41.7641  -19.2002 H   0  0  0
   24.6651   43.3285  -17.3154 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 21  1
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
 22 23  2
 22 35  1
 23 36  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.71

> <r_i_docking_score>
-3.356

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
15

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  1.3922

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  1.3922

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  1.4731

> <r_epik_Charging_Adjusted_Penalty>
2.865338

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
25.672658

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
2

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.145929

> <r_i_glide_ligand_efficiency_sa>
-0.415002

> <r_i_glide_ligand_efficiency_ln>
-0.811599

> <r_i_glide_gscore>
-4.829464

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.385391

> <r_i_glide_hbond>
-0.501015

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.417678

> <r_i_glide_evdw>
-22.687469

> <r_i_glide_ecoul>
-10.606333

> <r_i_glide_erotb>
1.199944

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-48.833186

> <r_i_glide_energy>
-33.293802

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.793287

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
187

> <i_i_glide_posenum>
137

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
1.4731

> <r_i_glide_rmsd>
0.308882

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   21.2111   46.7585  -15.8474 O   0  0  0
   21.0901   46.4600  -14.6354 C   0  0  0
   21.2214   47.2442  -13.6747 O   0  5  0
   20.7422   45.0004  -14.2914 C   0  0  0
   21.0564   43.9661  -15.4077 C   0  0  0
   22.5074   43.9090  -15.9209 C   0  0  0
   23.3937   44.5567  -15.3469 O   0  0  0
   22.7549   43.0384  -17.1286 C   0  0  0
   21.7041   42.3010  -17.7077 C   0  0  0
   21.9498   41.4981  -18.8197 C   0  0  0
   23.2373   41.4249  -19.3518 C   0  0  0
   23.5457   40.3842  -20.7859 S   0  0  0
   24.9163   39.8873  -20.6300 O   0  0  0
   22.4838   39.3739  -20.7452 O   0  0  0
   23.3137   41.4391  -21.9340 N   0  5  0
   24.2073   42.3289  -22.4948 C   0  0  0
   23.7946   43.1673  -23.5401 C   0  0  0
   24.6711   44.0744  -24.1273 C   0  0  0
   25.9827   44.1629  -23.6822 C   0  0  0
   26.4223   43.3484  -22.6481 C   0  0  0
   25.5482   42.4412  -22.0570 C   0  0  0
   24.2828   42.1502  -18.7832 C   0  0  0
   24.0436   42.9576  -17.6746 C   0  0  0
   21.2135   44.6987  -13.3589 H   0  0  0
   19.6752   44.9864  -14.0746 H   0  0  0
   20.7740   42.9702  -15.0660 H   0  0  0
   20.4177   44.1940  -16.2581 H   0  0  0
   20.7055   42.3481  -17.3010 H   0  0  0
   21.1431   40.9304  -19.2661 H   0  0  0
   22.7757   43.1062  -23.8936 H   0  0  0
   24.3305   44.7112  -24.9319 H   0  0  0
   26.6636   44.8678  -24.1424 H   0  0  0
   27.4432   43.4183  -22.3008 H   0  0  0
   25.9115   41.8205  -21.2578 H   0  0  0
   25.2781   42.0871  -19.1993 H   0  0  0
   24.8561   43.5172  -17.2383 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 21  1
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
 22 23  2
 22 35  1
 23 36  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.72

> <r_i_docking_score>
-3.302

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
16

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  1.3922

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  1.3922

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  1.4731

> <r_epik_Charging_Adjusted_Penalty>
2.865338

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
25.672658

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
2

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.143553

> <r_i_glide_ligand_efficiency_sa>
-0.408247

> <r_i_glide_ligand_efficiency_ln>
-0.798388

> <r_i_glide_gscore>
-4.774829

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.304439

> <r_i_glide_hbond>
-0.551347

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.362571

> <r_i_glide_evdw>
-22.394743

> <r_i_glide_ecoul>
-10.910827

> <r_i_glide_erotb>
1.199944

> <r_i_glide_esite>
-0.000054

> <r_i_glide_emodel>
-48.913664

> <r_i_glide_energy>
-33.30557

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.683698

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
185

> <i_i_glide_posenum>
226

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
1.4731

> <r_i_glide_rmsd>
0.320205

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 36 37  0  0  0  0  0  0  0  0999 V2000
   21.0363   46.6008  -15.8420 O   0  0  0
   21.0404   46.2906  -14.6276 C   0  0  0
   21.2112   47.0775  -13.6747 O   0  5  0
   20.8149   44.8106  -14.2689 C   0  0  0
   20.9145   43.8262  -15.4579 C   0  0  0
   22.2776   43.7473  -16.1676 C   0  0  0
   23.2294   44.4161  -15.7559 O   0  0  0
   22.3538   42.8332  -17.3575 C   0  0  0
   23.5534   42.7271  -18.0746 C   0  0  0
   23.6296   41.8920  -19.1850 C   0  0  0
   22.5128   41.1521  -19.5777 C   0  0  0
   22.6104   40.0624  -21.0121 S   0  0  0
   21.2708   40.1347  -21.6067 O   0  0  0
   23.7175   40.5649  -21.8352 O   0  0  0
   22.8662   38.6828  -20.2938 N   0  5  0
   24.0365   38.2231  -19.7288 C   0  0  0
   24.0537   36.9851  -19.0649 C   0  0  0
   25.2194   36.5043  -18.4756 C   0  0  0
   26.3890   37.2455  -18.5395 C   0  0  0
   26.4030   38.4662  -19.1920 C   0  0  0
   25.2430   38.9547  -19.7831 C   0  0  0
   21.3167   41.2471  -18.8664 C   0  0  0
   21.2322   42.0854  -17.7597 C   0  0  0
   21.5067   44.5000  -13.4885 H   0  0  0
   19.8280   44.7345  -13.8200 H   0  0  0
   20.6639   42.8250  -15.1066 H   0  0  0
   20.1676   44.0960  -16.2018 H   0  0  0
   24.4198   43.2973  -17.7719 H   0  0  0
   24.5521   41.8206  -19.7398 H   0  0  0
   23.1488   36.3989  -19.0076 H   0  0  0
   25.2141   35.5518  -17.9653 H   0  0  0
   27.2914   36.8708  -18.0788 H   0  0  0
   27.3176   39.0407  -19.2398 H   0  0  0
   25.2780   39.9026  -20.2832 H   0  0  0
   20.4559   40.6709  -19.1737 H   0  0  0
   20.3021   42.1534  -17.2172 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 24  1
  4 25  1
  5  6  1
  5 26  1
  5 27  1
  6  7  2
  6  8  1
  8  9  2
  8 23  1
  9 10  1
  9 28  1
 10 11  2
 10 29  1
 11 12  1
 11 22  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 21  1
 17 18  1
 17 30  1
 18 19  2
 18 31  1
 19 20  1
 19 32  1
 20 21  2
 20 33  1
 21 34  1
 22 23  2
 22 35  1
 23 36  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.73

> <r_i_docking_score>
-3.155

> <L>
0

> <Code>
Z1336450033

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2)C=C1

> <O>
17

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  1.3922

> <i_m_Source_File_Index>
1

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  1.3922

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  1.4731

> <r_epik_Charging_Adjusted_Penalty>
2.865338

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
25.672658

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
2

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.137166

> <r_i_glide_ligand_efficiency_sa>
-0.390083

> <r_i_glide_ligand_efficiency_ln>
-0.762865

> <r_i_glide_gscore>
-4.627925

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.249465

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.512809

> <r_i_glide_evdw>
-24.904158

> <r_i_glide_ecoul>
-8.871725

> <r_i_glide_erotb>
1.199944

> <r_i_glide_esite>
-0.009629

> <r_i_glide_emodel>
-48.75738

> <r_i_glide_energy>
-33.775883

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.814472

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
54

> <i_i_glide_posenum>
991

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
1.4731

> <r_i_glide_rmsd>
0.451018

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   24.1848   37.9963  -19.0856 C   0  0  0
   24.8125   38.8932  -20.0584 N   0  0  0
   26.1431   39.2958  -19.8005 C   0  0  0
   26.9990   39.5762  -20.8701 C   0  0  0
   28.3106   39.9783  -20.6299 C   0  0  0
   28.7724   40.1012  -19.3224 C   0  0  0
   27.9267   39.8241  -18.2503 C   0  0  0
   26.6141   39.4217  -18.4835 C   0  0  0
   23.6852   40.0994  -20.7542 S   0  0  0
   22.4570   39.3831  -21.1254 O   0  0  0
   24.4212   40.8895  -21.7483 O   0  0  0
   23.2906   41.2010  -19.3979 C   0  0  0
   22.0144   41.1811  -18.8380 C   0  0  0
   21.7106   42.0274  -17.7771 C   0  0  0
   22.6925   42.8967  -17.2704 C   0  0  0
   22.3909   43.8009  -16.1094 C   0  0  0
   23.2192   44.5579  -15.6054 O   0  0  0
   20.9587   43.7463  -15.5526 C   0  0  0
   20.6454   44.6966  -14.3648 C   0  0  0
   20.8139   46.1997  -14.6606 C   0  0  0
   20.8193   46.5575  -15.8617 O   0  0  0
   20.9366   46.9561  -13.6747 O   0  5  0
   23.9729   42.9127  -17.8439 C   0  0  0
   24.2678   42.0660  -18.9075 C   0  0  0
   24.8640   37.1909  -18.8027 H   0  0  0
   23.8964   38.5377  -18.1860 H   0  0  0
   23.2929   37.5386  -19.5109 H   0  0  0
   26.6434   39.4820  -21.8862 H   0  0  0
   28.9697   40.1940  -21.4580 H   0  0  0
   29.7902   40.4139  -19.1375 H   0  0  0
   28.2899   39.9212  -17.2381 H   0  0  0
   25.9645   39.2117  -17.6472 H   0  0  0
   21.2621   40.5072  -19.2226 H   0  0  0
   20.7221   42.0020  -17.3447 H   0  0  0
   20.7618   42.7208  -15.2411 H   0  0  0
   20.2773   43.9627  -16.3723 H   0  0  0
   21.2411   44.4180  -13.4956 H   0  0  0
   19.6149   44.5416  -14.0535 H   0  0  0
   24.7347   43.5764  -17.4585 H   0  0  0
   25.2556   42.0745  -19.3472 H   0  0  0
  1  2  1
  1 25  1
  1 26  1
  1 27  1
  2  3  1
  2  9  1
  3  4  2
  3  8  1
  4  5  1
  4 28  1
  5  6  2
  5 29  1
  6  7  1
  6 30  1
  7  8  2
  7 31  1
  8 32  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 12 24  1
 13 14  1
 13 33  1
 14 15  2
 14 34  1
 15 16  1
 15 23  1
 16 17  2
 16 18  1
 18 19  1
 18 35  1
 18 36  1
 19 20  1
 19 37  1
 19 38  1
 20 21  2
 20 22  1
 23 24  2
 23 39  1
 24 40  1
M  CHG  1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.39

> <r_i_docking_score>
-4.551

> <L>
0

> <Code>
Z1336450055

> <SMILES>
CN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
34

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDNdKVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
5

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.278972

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
7

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.189615

> <r_i_glide_ligand_efficiency_sa>
-0.546945

> <r_i_glide_ligand_efficiency_ln>
-1.089207

> <r_i_glide_gscore>
-4.551064

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.23261

> <r_i_glide_hbond>
-0.450975

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.936629

> <r_i_glide_evdw>
-24.683128

> <r_i_glide_ecoul>
-11.836133

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
-0.030473

> <r_i_glide_emodel>
-51.150371

> <r_i_glide_energy>
-36.519261

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.578784

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
77

> <i_i_glide_posenum>
847

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.653656

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   25.6840   39.3845  -20.1909 C   0  0  0
   24.3595   38.7620  -20.2184 N   0  0  0
   24.2336   37.4584  -19.6792 C   0  0  0
   25.0403   37.0534  -18.6044 C   0  0  0
   24.9273   35.7634  -18.0948 C   0  0  0
   24.0107   34.8735  -18.6463 C   0  0  0
   23.2041   35.2681  -19.7110 C   0  0  0
   23.3148   36.5564  -20.2295 C   0  0  0
   22.9584   39.8323  -20.6140 S   0  0  0
   21.7383   39.0157  -20.6392 O   0  0  0
   23.3519   40.6131  -21.7924 O   0  0  0
   22.7559   41.0301  -19.2855 C   0  0  0
   23.8445   41.7931  -18.8638 C   0  0  0
   23.6857   42.7209  -17.8386 C   0  0  0
   22.4314   42.8964  -17.2377 C   0  0  0
   22.2771   43.8982  -16.1261 C   0  0  0
   23.2115   44.5582  -15.6736 O   0  0  0
   20.8564   44.0809  -15.5565 C   0  0  0
   20.6961   45.0796  -14.3749 C   0  0  0
   21.0753   46.5451  -14.6629 C   0  0  0
   21.2114   46.8833  -15.8600 O   0  0  0
   21.2114   47.2930  -13.6745 O   0  5  0
   21.3364   42.1314  -17.6737 C   0  0  0
   21.5035   41.1987  -18.6935 C   0  0  0
   25.9422   39.7263  -19.1875 H   0  0  0
   26.4489   38.6768  -20.5145 H   0  0  0
   25.7324   40.2375  -20.8674 H   0  0  0
   25.7566   37.7364  -18.1714 H   0  0  0
   25.5566   35.4516  -17.2747 H   0  0  0
   23.9269   33.8720  -18.2489 H   0  0  0
   22.4964   34.5729  -20.1387 H   0  0  0
   22.6960   36.8521  -21.0628 H   0  0  0
   24.8085   41.6685  -19.3281 H   0  0  0
   24.5334   43.3064  -17.5093 H   0  0  0
   20.5010   43.1065  -15.2221 H   0  0  0
   20.2038   44.3899  -16.3719 H   0  0  0
   21.2250   44.7081  -13.4997 H   0  0  0
   19.6538   45.0989  -14.0712 H   0  0  0
   20.3647   42.2537  -17.2212 H   0  0  0
   20.6617   40.6081  -19.0258 H   0  0  0
  1  2  1
  1 25  1
  1 26  1
  1 27  1
  2  3  1
  2  9  1
  3  4  2
  3  8  1
  4  5  1
  4 28  1
  5  6  2
  5 29  1
  6  7  1
  6 30  1
  7  8  2
  7 31  1
  8 32  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 12 24  1
 13 14  1
 13 33  1
 14 15  2
 14 34  1
 15 16  1
 15 23  1
 16 17  2
 16 18  1
 18 19  1
 18 35  1
 18 36  1
 19 20  1
 19 37  1
 19 38  1
 20 21  2
 20 22  1
 23 24  2
 23 39  1
 24 40  1
M  CHG  1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.43

> <r_i_docking_score>
-4.494

> <L>
0

> <Code>
Z1336450055

> <SMILES>
CN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
35

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDNdKVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
5

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.278972

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
7

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.187235

> <r_i_glide_ligand_efficiency_sa>
-0.540079

> <r_i_glide_ligand_efficiency_ln>
-1.075533

> <r_i_glide_gscore>
-4.493934

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.269467

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.591362

> <r_i_glide_evdw>
-26.938684

> <r_i_glide_ecoul>
-12.769136

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-51.153776

> <r_i_glide_energy>
-39.707821

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.900834

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
145

> <i_i_glide_posenum>
298

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.345258

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   26.0522   38.8186  -18.2703 C   0  0  0
   24.8740   38.4266  -19.0537 N   0  0  0
   24.5551   37.0341  -19.1309 C   0  0  0
   25.4609   36.0681  -18.6468 C   0  0  0
   25.1455   34.7141  -18.7142 C   0  0  0
   23.9328   34.3071  -19.2588 C   0  0  0
   23.0290   35.2500  -19.7377 C   0  0  0
   23.3334   36.6085  -19.6754 C   0  0  0
   24.2847   39.7420  -20.1627 S   0  0  0
   23.1222   39.2960  -20.9364 O   0  0  0
   25.4666   40.2741  -20.8510 O   0  0  0
   23.7149   41.0187  -19.0352 C   0  0  0
   22.3928   41.0096  -18.5894 C   0  0  0
   21.9625   41.9678  -17.6745 C   0  0  0
   22.8648   42.9366  -17.1992 C   0  0  0
   22.4499   43.9375  -16.1603 C   0  0  0
   23.2113   44.7870  -15.7021 O   0  0  0
   21.0018   43.8454  -15.6453 C   0  0  0
   20.6564   44.7632  -14.4298 C   0  0  0
   20.9059   46.2644  -14.6725 C   0  0  0
   20.8113   46.6783  -15.8498 O   0  0  0
   21.1979   46.9592  -13.6748 O   0  5  0
   24.1829   42.9535  -17.6755 C   0  0  0
   24.6050   41.9967  -18.5920 C   0  0  0
   26.0368   38.3786  -17.2753 H   0  0  0
   26.9690   38.5042  -18.7711 H   0  0  0
   26.1165   39.8936  -18.1290 H   0  0  0
   26.4068   36.3668  -18.2175 H   0  0  0
   25.8443   33.9787  -18.3400 H   0  0  0
   23.6926   33.2538  -19.3085 H   0  0  0
   22.0866   34.9290  -20.1572 H   0  0  0
   22.6183   37.3208  -20.0376 H   0  0  0
   21.7077   40.2506  -18.9384 H   0  0  0
   20.9445   41.9433  -17.3193 H   0  0  0
   20.8094   42.8155  -15.3496 H   0  0  0
   20.3356   44.0631  -16.4766 H   0  0  0
   21.2173   44.4334  -13.5553 H   0  0  0
   19.6120   44.6451  -14.1394 H   0  0  0
   24.8817   43.6960  -17.3178 H   0  0  0
   25.6261   42.0005  -18.9439 H   0  0  0
  1  2  1
  1 25  1
  1 26  1
  1 27  1
  2  3  1
  2  9  1
  3  4  2
  3  8  1
  4  5  1
  4 28  1
  5  6  2
  5 29  1
  6  7  1
  6 30  1
  7  8  2
  7 31  1
  8 32  1
  9 10  2
  9 11  2
  9 12  1
 12 13  2
 12 24  1
 13 14  1
 13 33  1
 14 15  2
 14 34  1
 15 16  1
 15 23  1
 16 17  2
 16 18  1
 18 19  1
 18 35  1
 18 36  1
 19 20  1
 19 37  1
 19 38  1
 20 21  2
 20 22  1
 23 24  2
 23 39  1
 24 40  1
M  CHG  1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.6

> <r_i_docking_score>
-5.182

> <L>
0

> <Code>
Z1336450055

> <SMILES>
CN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
33

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDNdKVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
5

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.278972

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
7

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.215927

> <r_i_glide_ligand_efficiency_sa>
-0.622842

> <r_i_glide_ligand_efficiency_ln>
-1.24035

> <r_i_glide_gscore>
-5.182551

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.215804

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.056903

> <r_i_glide_evdw>
-26.680504

> <r_i_glide_ecoul>
-14.513069

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
-0.028057

> <r_i_glide_emodel>
-58.459703

> <r_i_glide_energy>
-41.193573

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.480502

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
14

> <i_i_glide_posenum>
874

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.572649

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   27.1233   38.2677  -20.1794 C   0  0  0
   25.9858   38.8955  -19.3568 C   0  0  0
   24.6565   38.4375  -19.7709 N   0  0  0
   24.3031   37.0801  -19.5464 C   0  0  0
   24.7542   36.4077  -18.3988 C   0  0  0
   24.4075   35.0750  -18.1867 C   0  0  0
   23.6124   34.4081  -19.1131 C   0  0  0
   23.1650   35.0662  -20.2547 C   0  0  0
   23.5089   36.3976  -20.4756 C   0  0  0
   23.5637   39.6706  -20.5227 S   0  0  0
   22.2869   39.0293  -20.8647 O   0  0  0
   24.3520   40.3614  -21.5508 O   0  0  0
   23.2037   40.8949  -19.2569 C   0  0  0
   21.9531   40.9008  -18.6393 C   0  0  0
   21.6681   41.8410  -17.6532 C   0  0  0
   22.6474   42.7742  -17.2732 C   0  0  0
   22.3782   43.7722  -16.1721 C   0  0  0
   23.2114   44.5839  -15.7759 O   0  0  0
   20.9722   43.7344  -15.5306 C   0  0  0
   20.6681   44.7246  -14.3543 C   0  0  0
   20.9464   46.2106  -14.6541 C   0  0  0
   20.8912   46.5697  -15.8524 O   0  0  0
   21.2095   46.9543  -13.6747 O   0  5  0
   23.8978   42.7694  -17.9075 C   0  0  0
   24.1728   41.8355  -18.9004 C   0  0  0
   28.0956   38.6300  -19.8418 H   0  0  0
   27.1272   37.1779  -20.0929 H   0  0  0
   27.0237   38.5175  -21.2382 H   0  0  0
   26.0697   39.9717  -19.4904 H   0  0  0
   26.1545   38.7299  -18.2883 H   0  0  0
   25.3758   36.9165  -17.6782 H   0  0  0
   24.7593   34.5567  -17.3064 H   0  0  0
   23.3473   33.3742  -18.9492 H   0  0  0
   22.5536   34.5410  -20.9729 H   0  0  0
   23.1655   36.8954  -21.3664 H   0  0  0
   21.2048   40.1747  -18.9224 H   0  0  0
   20.7006   41.8332  -17.1740 H   0  0  0
   20.7833   42.7183  -15.1897 H   0  0  0
   20.2658   43.9228  -16.3336 H   0  0  0
   21.2008   44.4133  -13.4570 H   0  0  0
   19.6137   44.6472  -14.0802 H   0  0  0
   24.6536   43.4869  -17.6236 H   0  0  0
   25.1376   41.8376  -19.3861 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 29  1
  2 30  1
  3  4  1
  3 10  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.20

> <r_i_docking_score>
-4.865

> <L>
0

> <Code>
Z1336450075

> <SMILES>
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
45

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDJdW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
9

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
26.042143

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
11

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.194614

> <r_i_glide_ligand_efficiency_sa>
-0.569054

> <r_i_glide_ligand_efficiency_ln>
-1.153232

> <r_i_glide_gscore>
-4.865641

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.345404

> <r_i_glide_hbond>
-0.466401

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.921581

> <r_i_glide_evdw>
-27.539654

> <r_i_glide_ecoul>
-11.788356

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.020572

> <r_i_glide_emodel>
-55.924639

> <r_i_glide_energy>
-39.32801

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.942247

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
133

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.569752

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   20.8173   42.2159  -21.9217 C   0  0  0
   21.7461   41.3086  -22.7505 C   0  0  0
   23.1531   41.2874  -22.3133 N   0  0  0
   24.0600   42.1901  -22.9389 C   0  0  0
   25.4134   41.8492  -23.0763 C   0  0  0
   26.2971   42.7268  -23.7013 C   0  0  0
   25.8409   43.9465  -24.1909 C   0  0  0
   24.4991   44.2930  -24.0679 C   0  0  0
   23.6067   43.4210  -23.4450 C   0  0  0
   23.5221   40.3230  -20.8127 S   0  0  0
   24.9539   40.0005  -20.7913 O   0  0  0
   22.5377   39.2377  -20.7491 O   0  0  0
   23.2261   41.3634  -19.3774 C   0  0  0
   24.2533   42.1619  -18.8701 C   0  0  0
   24.0219   42.9583  -17.7448 C   0  0  0
   22.7594   42.9585  -17.1338 C   0  0  0
   22.5123   43.8251  -15.9204 C   0  0  0
   23.3714   44.5543  -15.4070 O   0  0  0
   21.0926   43.7622  -15.3231 C   0  0  0
   20.7217   44.7836  -14.2210 C   0  0  0
   20.9430   46.2538  -14.6036 C   0  0  0
   20.8443   46.5573  -15.8140 O   0  0  0
   21.2047   47.0429  -13.6753 O   0  5  0
   21.7375   42.1459  -17.6505 C   0  0  0
   21.9766   41.3498  -18.7645 C   0  0  0
   19.8859   42.4065  -22.4506 H   0  0  0
   20.5302   41.7206  -20.9987 H   0  0  0
   21.2688   43.1772  -21.6656 H   0  0  0
   21.6955   41.6258  -23.7946 H   0  0  0
   21.3598   40.2887  -22.7372 H   0  0  0
   25.7768   40.9026  -22.7140 H   0  0  0
   27.3356   42.4612  -23.8065 H   0  0  0
   26.5285   44.6246  -24.6773 H   0  0  0
   24.1482   45.2401  -24.4553 H   0  0  0
   22.5710   43.6997  -23.3560 H   0  0  0
   25.2255   42.1656  -19.3428 H   0  0  0
   24.8175   43.5765  -17.3506 H   0  0  0
   20.9053   42.7475  -14.9611 H   0  0  0
   20.4082   43.9209  -16.1515 H   0  0  0
   21.2095   44.5407  -13.2779 H   0  0  0
   19.6628   44.6774  -14.0014 H   0  0  0
   20.7625   42.1205  -17.1831 H   0  0  0
   21.1906   40.7173  -19.1497 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 29  1
  2 30  1
  3  4  1
  3 10  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.29

> <r_i_docking_score>
-4.731

> <L>
0

> <Code>
Z1336450075

> <SMILES>
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
46

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDJdW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
9

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
26.042143

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
11

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.189248

> <r_i_glide_ligand_efficiency_sa>
-0.553365

> <r_i_glide_ligand_efficiency_ln>
-1.121438

> <r_i_glide_gscore>
-4.731507

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.381271

> <r_i_glide_hbond>
-0.506867

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.111808

> <r_i_glide_evdw>
-23.512192

> <r_i_glide_ecoul>
-10.465096

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.019741

> <r_i_glide_emodel>
-50.151844

> <r_i_glide_energy>
-33.977288

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.407352

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
108

> <i_i_glide_posenum>
283

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.5069

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   26.2893   39.1829  -18.0015 C   0  0  0
   26.0248   38.6693  -19.4282 C   0  0  0
   24.6281   38.2990  -19.6997 N   0  0  0
   24.2919   36.9243  -19.5822 C   0  0  0
   24.7227   36.1858  -18.4694 C   0  0  0
   24.3910   34.8387  -18.3538 C   0  0  0
   23.6319   34.2193  -19.3430 C   0  0  0
   23.2043   34.9437  -20.4544 C   0  0  0
   23.5333   36.2918  -20.5772 C   0  0  0
   23.5708   39.5424  -20.4843 S   0  0  0
   22.2728   38.9275  -20.7931 O   0  0  0
   24.3663   40.1773  -21.5418 O   0  0  0
   23.2450   40.8047  -19.2493 C   0  0  0
   21.9938   40.8619  -18.6354 C   0  0  0
   21.7390   41.8256  -17.6664 C   0  0  0
   22.7470   42.7341  -17.2968 C   0  0  0
   22.5048   43.7570  -16.2207 C   0  0  0
   23.3578   44.5559  -15.8377 O   0  0  0
   21.1069   43.7596  -15.5827 C   0  0  0
   20.9139   44.6930  -14.3585 C   0  0  0
   21.0333   46.1988  -14.6564 C   0  0  0
   20.9549   46.5576  -15.8531 O   0  0  0
   21.2008   46.9576  -13.6759 O   0  5  0
   23.9972   42.6785  -17.9305 C   0  0  0
   24.2409   41.7179  -18.9097 C   0  0  0
   27.3002   38.9297  -17.6803 H   0  0  0
   26.2072   40.2627  -17.9258 H   0  0  0
   25.6000   38.7636  -17.2751 H   0  0  0
   26.6682   37.8060  -19.6064 H   0  0  0
   26.3459   39.4380  -20.1325 H   0  0  0
   25.3140   36.6561  -17.6991 H   0  0  0
   24.7245   34.2738  -17.4970 H   0  0  0
   23.3766   33.1725  -19.2505 H   0  0  0
   22.6202   34.4587  -21.2224 H   0  0  0
   23.2062   36.8432  -21.4451 H   0  0  0
   21.2238   40.1562  -18.9065 H   0  0  0
   20.7699   41.8557  -17.1924 H   0  0  0
   20.8842   42.7452  -15.2549 H   0  0  0
   20.3935   44.0038  -16.3633 H   0  0  0
   21.6093   44.4060  -13.5714 H   0  0  0
   19.9267   44.5251  -13.9381 H   0  0  0
   24.7773   43.3761  -17.6563 H   0  0  0
   25.2042   41.6747  -19.3959 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 29  1
  2 30  1
  3  4  1
  3 10  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.36

> <r_i_docking_score>
-4.562

> <L>
0

> <Code>
Z1336450075

> <SMILES>
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
47

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFOKFtDSDJdW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
9

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
26.042143

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
11

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.182462

> <r_i_glide_ligand_efficiency_sa>
-0.533522

> <r_i_glide_ligand_efficiency_ln>
-1.081224

> <r_i_glide_gscore>
-4.561851

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.293229

> <r_i_glide_hbond>
-0.471903

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.594772

> <r_i_glide_evdw>
-28.26717

> <r_i_glide_ecoul>
-12.052341

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.01429

> <r_i_glide_emodel>
-54.913944

> <r_i_glide_energy>
-40.31951

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.208673

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
150

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.552526

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 41 42  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.8281  -15.8333 O   0  0  0
   21.0654   46.5566  -14.6199 C   0  0  0
   21.2113   47.3550  -13.6745 O   0  5  0
   20.6646   45.1157  -14.2551 C   0  0  0
   20.8556   44.0687  -15.3854 C   0  0  0
   22.2828   43.9138  -15.9464 C   0  0  0
   23.2121   44.5610  -15.4608 O   0  0  0
   22.4506   42.9572  -17.0872 C   0  0  0
   21.3620   42.2039  -17.5621 C   0  0  0
   21.5449   41.3048  -18.6069 C   0  0  0
   22.8058   41.1579  -19.1823 C   0  0  0
   23.0460   39.9844  -20.5121 S   0  0  0
   21.7266   39.5238  -20.9591 O   0  0  0
   23.9855   40.5910  -21.4622 O   0  0  0
   23.8541   38.6094  -19.7599 N   0  0  0
   25.1075   38.9455  -19.2793 N   0  0  0
   26.0515   37.9942  -19.1416 C   0  0  0
   25.8659   36.8039  -19.4150 O   0  0  0
   27.3977   38.4817  -18.6253 C   0  0  0
   28.4557   37.5755  -18.4754 C   0  0  0
   29.6896   38.0136  -18.0020 C   0  0  0
   29.8760   39.3545  -17.6751 C   0  0  0
   28.8322   40.2640  -17.8194 C   0  0  0
   27.5949   39.8368  -18.2927 C   0  0  0
   23.8867   41.9110  -18.7247 C   0  0  0
   23.7120   42.8067  -17.6768 C   0  0  0
   21.1982   44.7885  -13.3632 H   0  0  0
   19.6134   45.1489  -13.9682 H   0  0  0
   20.5216   43.0963  -15.0232 H   0  0  0
   20.2026   44.3378  -16.2140 H   0  0  0
   20.3848   42.3076  -17.1169 H   0  0  0
   20.7113   40.7183  -18.9660 H   0  0  0
   23.9300   37.7901  -20.3699 H   0  0  0
   25.2554   39.9200  -19.0702 H   0  0  0
   28.3160   36.5318  -18.7208 H   0  0  0
   30.5015   37.3113  -17.8833 H   0  0  0
   30.8327   39.6902  -17.3023 H   0  0  0
   28.9818   41.3015  -17.5578 H   0  0  0
   26.7932   40.5505  -18.3954 H   0  0  0
   24.8597   41.7962  -19.1782 H   0  0  0
   24.5542   43.3819  -17.3170 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 33  1
 16 17  1
 16 34  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 35  1
 21 22  2
 21 36  1
 22 23  1
 22 37  1
 23 24  2
 23 38  1
 24 39  1
 25 26  2
 25 40  1
 26 41  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.37

> <r_i_docking_score>
-4.557

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
36

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.1718

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.1713

> <r_epik_State_Penalty>
  0.1573

> <r_epik_Charging_Adjusted_Penalty>
0.157802

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.482337

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
4

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.175266

> <r_i_glide_ligand_efficiency_sa>
-0.519226

> <r_i_glide_ligand_efficiency_ln>
-1.070178

> <r_i_glide_gscore>
-4.714223

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.257551

> <r_i_glide_hbond>
-0.490159

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.069488

> <r_i_glide_evdw>
-28.101353

> <r_i_glide_ecoul>
-10.401294

> <r_i_glide_erotb>
1.098375

> <r_i_glide_esite>
-0.030139

> <r_i_glide_emodel>
-51.857681

> <r_i_glide_energy>
-38.502646

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.23326

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
56

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.1573

> <r_i_glide_rmsd>
0.295813

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 41 42  0  0  0  0  0  0  0  0999 V2000
   21.2109   46.8452  -15.8595 O   0  0  0
   21.0739   46.5062  -14.6624 C   0  0  0
   21.2113   47.2537  -13.6747 O   0  5  0
   20.6940   45.0447  -14.3749 C   0  0  0
   20.8563   44.0636  -15.5659 C   0  0  0
   22.2758   43.8937  -16.1433 C   0  0  0
   23.2114   44.5565  -15.6893 O   0  0  0
   22.4256   42.8966  -17.2604 C   0  0  0
   21.3179   42.1603  -17.7172 C   0  0  0
   21.4741   41.2376  -18.7445 C   0  0  0
   22.7276   41.0440  -19.3199 C   0  0  0
   22.9133   39.8505  -20.6378 S   0  0  0
   24.2684   39.9727  -21.1892 O   0  0  0
   22.4243   38.5751  -20.1040 O   0  0  0
   21.7706   40.3728  -21.8709 N   0  0  0
   22.1787   41.5352  -22.5010 N   0  0  0
   21.2652   42.3224  -23.1060 C   0  0  0
   20.0490   42.1079  -23.0690 O   0  0  0
   21.8259   43.5187  -23.8616 C   0  0  0
   20.9535   44.3958  -24.5207 C   0  0  0
   21.4578   45.4863  -25.2232 C   0  0  0
   22.8307   45.7096  -25.2743 C   0  0  0
   23.7074   44.8468  -24.6213 C   0  0  0
   23.2135   43.7536  -23.9145 C   0  0  0
   23.8330   41.7691  -18.8750 C   0  0  0
   23.6842   42.6952  -17.8459 C   0  0  0
   21.2265   44.6684  -13.5038 H   0  0  0
   19.6510   45.0627  -14.0692 H   0  0  0
   20.5053   43.0840  -15.2419 H   0  0  0
   20.2004   44.3805  -16.3757 H   0  0  0
   20.3437   42.3015  -17.2761 H   0  0  0
   20.6233   40.6693  -19.0932 H   0  0  0
   20.8115   40.4825  -21.5294 H   0  0  0
   23.1752   41.6966  -22.5307 H   0  0  0
   19.8861   44.2275  -24.4874 H   0  0  0
   20.7836   46.1610  -25.7302 H   0  0  0
   23.2169   46.5577  -25.8224 H   0  0  0
   24.7713   45.0268  -24.6635 H   0  0  0
   23.9030   43.0913  -23.4139 H   0  0  0
   24.8038   41.6126  -19.3237 H   0  0  0
   24.5422   43.2539  -17.4981 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 33  1
 16 17  1
 16 34  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 35  1
 21 22  2
 21 36  1
 22 23  1
 22 37  1
 23 24  2
 23 38  1
 24 39  1
 25 26  2
 25 40  1
 26 41  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.55

> <r_i_docking_score>
-4.059

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
37

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.1718

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.1713

> <r_epik_State_Penalty>
  0.1573

> <r_epik_Charging_Adjusted_Penalty>
0.157802

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.482337

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
4

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.156123

> <r_i_glide_ligand_efficiency_sa>
-0.462513

> <r_i_glide_ligand_efficiency_ln>
-0.953287

> <r_i_glide_gscore>
-4.216487

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.315871

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.466948

> <r_i_glide_evdw>
-26.457552

> <r_i_glide_ecoul>
-11.521127

> <r_i_glide_erotb>
1.098375

> <r_i_glide_esite>
-0.000997

> <r_i_glide_emodel>
-48.405987

> <r_i_glide_energy>
-37.978679

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.629251

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
254

> <i_i_glide_posenum>
924

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.1573

> <r_i_glide_rmsd>
0.358934

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 41 42  0  0  0  0  0  0  0  0999 V2000
   20.9454   46.7322  -15.8567 O   0  0  0
   20.9650   46.3777  -14.6521 C   0  0  0
   21.2121   47.1151  -13.6746 O   0  5  0
   20.6628   44.9011  -14.3453 C   0  0  0
   20.9420   43.9210  -15.5187 C   0  0  0
   22.3762   43.9178  -16.0780 C   0  0  0
   23.2113   44.6940  -15.6273 O   0  0  0
   22.6693   42.9294  -17.1619 C   0  0  0
   21.6748   42.0475  -17.6114 C   0  0  0
   21.9713   41.1075  -18.5879 C   0  0  0
   23.2525   41.0510  -19.1335 C   0  0  0
   23.6343   39.8141  -20.3816 S   0  0  0
   24.9881   40.0817  -20.8762 O   0  0  0
   23.3040   38.5111  -19.7932 O   0  0  0
   22.5283   40.0921  -21.7247 N   0  0  0
   21.2262   39.7425  -21.4147 N   0  0  0
   20.3650   39.4130  -22.3955 C   0  0  0
   20.6734   39.3828  -23.5925 O   0  0  0
   18.9533   39.0711  -21.9421 C   0  0  0
   17.9954   38.6754  -22.8861 C   0  0  0
   16.7009   38.3655  -22.4815 C   0  0  0
   16.3517   38.4514  -21.1361 C   0  0  0
   17.2939   38.8437  -20.1884 C   0  0  0
   18.5927   39.1525  -20.5819 C   0  0  0
   24.2436   41.9347  -18.7055 C   0  0  0
   23.9535   42.8718  -17.7178 C   0  0  0
   21.2109   44.5771  -13.4644 H   0  0  0
   19.6143   44.8367  -14.0656 H   0  0  0
   20.7008   42.9126  -15.1837 H   0  0  0
   20.2684   44.1513  -16.3402 H   0  0  0
   20.6815   42.0782  -17.1922 H   0  0  0
   21.2113   40.4194  -18.9134 H   0  0  0
   22.8102   39.6318  -22.5954 H   0  0  0
   20.9886   39.7490  -20.4368 H   0  0  0
   18.2591   38.6104  -23.9323 H   0  0  0
   15.9648   38.0629  -23.2113 H   0  0  0
   15.3429   38.2131  -20.8257 H   0  0  0
   17.0136   38.9113  -19.1456 H   0  0  0
   19.3129   39.4541  -19.8383 H   0  0  0
   25.2380   41.8872  -19.1259 H   0  0  0
   24.7276   43.5458  -17.3755 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 33  1
 16 17  1
 16 34  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 35  1
 21 22  2
 21 36  1
 22 23  1
 22 37  1
 23 24  2
 23 38  1
 24 39  1
 25 26  2
 25 40  1
 26 41  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.59

> <r_i_docking_score>
-3.984

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
38

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.1718

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.1713

> <r_epik_State_Penalty>
  0.1573

> <r_epik_Charging_Adjusted_Penalty>
0.157802

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
15.482337

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
4

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.153227

> <r_i_glide_ligand_efficiency_sa>
-0.453935

> <r_i_glide_ligand_efficiency_ln>
-0.935607

> <r_i_glide_gscore>
-4.141204

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.345849

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.40996

> <r_i_glide_evdw>
-24.02632

> <r_i_glide_ecoul>
-11.926393

> <r_i_glide_erotb>
1.098375

> <r_i_glide_esite>
-0.013496

> <r_i_glide_emodel>
-45.485391

> <r_i_glide_energy>
-35.952712

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.029882

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
946

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.1573

> <r_i_glide_rmsd>
0.442546

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.2112   46.8780  -15.8525 O   0  0  0
   21.0755   46.5572  -14.6503 C   0  0  0
   21.2191   47.3179  -13.6747 O   0  5  0
   20.6878   45.1005  -14.3395 C   0  0  0
   20.8647   44.0880  -15.5029 C   0  0  0
   22.2832   43.9316  -16.0848 C   0  0  0
   23.2114   44.6088  -15.6413 O   0  0  0
   22.4437   42.9324  -17.1922 C   0  0  0
   21.3571   42.1456  -17.6141 C   0  0  0
   21.5331   41.2031  -18.6219 C   0  0  0
   22.7841   41.0480  -19.2169 C   0  0  0
   23.0164   39.8106  -20.5053 S   0  0  0
   21.6629   39.4333  -20.9313 O   0  0  0
   23.8751   40.4721  -21.4954 O   0  0  0
   23.7394   38.6836  -19.6789 N   0  5  0
   25.0174   38.9601  -19.2074 N   0  0  0
   26.1037   38.4833  -19.8684 C   0  0  0
   26.0407   37.7530  -20.8668 O   0  0  0
   27.4494   38.9183  -19.3041 C   0  0  0
   28.6344   38.4862  -19.9169 C   0  0  0
   29.8687   38.8874  -19.4122 C   0  0  0
   29.9291   39.7202  -18.2966 C   0  0  0
   28.7584   40.1557  -17.6798 C   0  0  0
   27.5196   39.7593  -18.1753 C   0  0  0
   23.8626   41.8378  -18.8148 C   0  0  0
   23.6957   42.7745  -17.8014 C   0  0  0
   21.2115   44.7429  -13.4551 H   0  0  0
   19.6416   45.1236  -14.0464 H   0  0  0
   20.5308   43.1104  -15.1554 H   0  0  0
   20.2025   44.3722  -16.3196 H   0  0  0
   20.3876   42.2546  -17.1543 H   0  0  0
   20.7015   40.5888  -18.9374 H   0  0  0
   25.0696   39.5538  -18.3934 H   0  0  0
   28.5937   37.8417  -20.7844 H   0  0  0
   30.7801   38.5531  -19.8863 H   0  0  0
   30.8877   40.0289  -17.9063 H   0  0  0
   28.8116   40.7998  -16.8137 H   0  0  0
   26.6194   40.1029  -17.6860 H   0  0  0
   24.8292   41.7151  -19.2828 H   0  0  0
   24.5360   43.3758  -17.4833 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  1
 16 33  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 34  1
 21 22  2
 21 35  1
 22 23  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
 25 26  2
 25 39  1
 26 40  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.60

> <r_i_docking_score>
-3.919

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
27

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.8296

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.8296

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.8627

> <r_epik_Charging_Adjusted_Penalty>
1.692287

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.168142

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
5

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.150735

> <r_i_glide_ligand_efficiency_sa>
-0.446552

> <r_i_glide_ligand_efficiency_ln>
-0.92039

> <r_i_glide_gscore>
-4.781809

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.277023

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.176885

> <r_i_glide_evdw>
-25.110983

> <r_i_glide_ecoul>
-11.239503

> <r_i_glide_erotb>
1.103672

> <r_i_glide_esite>
-0.010099

> <r_i_glide_emodel>
-51.024491

> <r_i_glide_energy>
-36.350486

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.173953

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
220

> <i_i_glide_posenum>
594

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.8627

> <r_i_glide_rmsd>
0.32167

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.2115   46.7013  -15.8646 O   0  0  0
   21.1073   46.3435  -14.6691 C   0  0  0
   21.2117   47.0894  -13.6752 O   0  5  0
   20.8221   44.8555  -14.3916 C   0  0  0
   21.0858   43.9025  -15.5850 C   0  0  0
   22.5454   43.8367  -16.0755 C   0  0  0
   23.4217   44.4883  -15.4999 O   0  0  0
   22.8145   42.9489  -17.2557 C   0  0  0
   24.1181   42.8516  -17.7610 C   0  0  0
   24.3862   42.0148  -18.8389 C   0  0  0
   23.3542   41.2763  -19.4180 C   0  0  0
   23.7032   40.1905  -20.8079 S   0  0  0
   25.0941   39.7589  -20.6176 O   0  0  0
   22.6588   39.1612  -20.7422 O   0  0  0
   23.5167   41.1941  -21.9939 N   0  5  0
   24.5592   42.0741  -22.2544 N   0  0  0
   24.4965   42.8918  -23.3367 C   0  0  0
   23.5349   42.9342  -24.1168 O   0  0  0
   25.7149   43.7807  -23.5541 C   0  0  0
   25.7585   44.6436  -24.6591 C   0  0  0
   26.8688   45.4567  -24.8677 C   0  0  0
   27.9403   45.4183  -23.9768 C   0  0  0
   27.9076   44.5664  -22.8755 C   0  0  0
   26.8024   43.7461  -22.6595 C   0  0  0
   22.0524   41.3723  -18.9264 C   0  0  0
   21.7787   42.2045  -17.8462 C   0  0  0
   21.3887   44.5139  -13.5252 H   0  0  0
   19.7827   44.7808  -14.0837 H   0  0  0
   20.7977   42.8939  -15.2890 H   0  0  0
   20.4333   44.1778  -16.4137 H   0  0  0
   24.9215   43.4180  -17.3082 H   0  0  0
   25.3921   41.9363  -19.2235 H   0  0  0
   25.3455   42.0305  -21.6219 H   0  0  0
   24.9296   44.6798  -25.3531 H   0  0  0
   26.8997   46.1188  -25.7206 H   0  0  0
   28.8010   46.0507  -24.1427 H   0  0  0
   28.7408   44.5392  -22.1894 H   0  0  0
   26.7887   43.0889  -21.8025 H   0  0  0
   21.2573   40.7983  -19.3807 H   0  0  0
   20.7698   42.2672  -17.4669 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  1
 16 33  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 34  1
 21 22  2
 21 35  1
 22 23  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
 25 26  2
 25 39  1
 26 40  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.65

> <r_i_docking_score>
-3.875

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
28

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.8296

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.8296

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.8627

> <r_epik_Charging_Adjusted_Penalty>
1.692287

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.168142

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
5

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.149056

> <r_i_glide_ligand_efficiency_sa>
-0.441577

> <r_i_glide_ligand_efficiency_ln>
-0.910136

> <r_i_glide_gscore>
-4.738145

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.193784

> <r_i_glide_hbond>
-0.530352

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.119457

> <r_i_glide_evdw>
-25.605169

> <r_i_glide_ecoul>
-11.440548

> <r_i_glide_erotb>
1.103672

> <r_i_glide_esite>
-0.001884

> <r_i_glide_emodel>
-51.567539

> <r_i_glide_energy>
-37.045717

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.60996

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
170

> <i_i_glide_posenum>
9

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.8627

> <r_i_glide_rmsd>
0.431229

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.2112   46.8519  -15.8671 O   0  0  0
   21.1229   46.4797  -14.6756 C   0  0  0
   21.2113   47.2175  -13.6746 O   0  5  0
   20.8754   44.9828  -14.4107 C   0  0  0
   20.8751   44.0723  -15.6643 C   0  0  0
   22.2461   43.8431  -16.3253 C   0  0  0
   23.2294   44.4767  -15.9403 O   0  0  0
   22.2936   42.8215  -17.4276 C   0  0  0
   23.5096   42.5562  -18.0744 C   0  0  0
   23.5650   41.6047  -19.0899 C   0  0  0
   22.4083   40.9165  -19.4598 C   0  0  0
   22.4767   39.6717  -20.7547 S   0  0  0
   23.9007   39.4682  -21.0502 O   0  0  0
   21.7339   38.5387  -20.1938 O   0  0  0
   21.6994   40.3961  -21.9015 N   0  5  0
   22.3653   41.3921  -22.6006 N   0  0  0
   21.7266   42.5529  -22.8960 C   0  0  0
   20.5684   42.8178  -22.5413 O   0  0  0
   22.5321   43.5406  -23.7277 C   0  0  0
   21.9389   44.7344  -24.1586 C   0  0  0
   22.6663   45.6377  -24.9285 C   0  0  0
   23.9865   45.3582  -25.2713 C   0  0  0
   24.5880   44.1766  -24.8462 C   0  0  0
   23.8686   43.2657  -24.0775 C   0  0  0
   21.1956   41.1794  -18.8265 C   0  0  0
   21.1327   42.1288  -17.8131 C   0  0  0
   21.5839   44.6000  -13.6766 H   0  0  0
   19.9045   44.9093  -13.9290 H   0  0  0
   20.5082   43.0960  -15.3483 H   0  0  0
   20.1734   44.4510  -16.4067 H   0  0  0
   24.4074   43.0843  -17.7843 H   0  0  0
   24.5028   41.3969  -19.5842 H   0  0  0
   23.3036   41.1705  -22.9002 H   0  0  0
   20.9145   44.9566  -23.8973 H   0  0  0
   22.2062   46.5569  -25.2614 H   0  0  0
   24.5469   46.0631  -25.8696 H   0  0  0
   25.6132   43.9655  -25.1146 H   0  0  0
   24.3449   42.3513  -23.7552 H   0  0  0
   20.3052   40.6416  -19.1194 H   0  0  0
   20.1895   42.3221  -17.3272 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 27  1
  4 28  1
  5  6  1
  5 29  1
  5 30  1
  6  7  2
  6  8  1
  8  9  2
  8 26  1
  9 10  1
  9 31  1
 10 11  2
 10 32  1
 11 12  1
 11 25  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  1
 16 33  1
 17 18  2
 17 19  1
 19 20  2
 19 24  1
 20 21  1
 20 34  1
 21 22  2
 21 35  1
 22 23  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
 25 26  2
 25 39  1
 26 40  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.67

> <r_i_docking_score>
-3.748

> <L>
0

> <Code>
Z1336450836

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NNC(=O)C2=CC=CC=C2)C=C1

> <O>
29

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bTkhdQyg9TyljMltjSF1bY0hdW2NIXVtjSF1bY0hdMg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.8296

> <i_m_Source_File_Index>
3

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.8296

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.8627

> <r_epik_Charging_Adjusted_Penalty>
1.692287

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.168142

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
5

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.144159

> <r_i_glide_ligand_efficiency_sa>
-0.42707

> <r_i_glide_ligand_efficiency_ln>
-0.880235

> <r_i_glide_gscore>
-4.610826

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.269288

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.962347

> <r_i_glide_evdw>
-26.217543

> <r_i_glide_ecoul>
-11.279912

> <r_i_glide_erotb>
1.103672

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-50.14434

> <r_i_glide_energy>
-37.497455

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.673345

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
238

> <i_i_glide_posenum>
352

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.8627

> <r_i_glide_rmsd>
0.376685

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 38 39  0  0  0  0  0  0  0  0999 V2000
   21.2088   46.6558  -15.8621 O   0  0  0
   21.1041   46.3049  -14.6656 C   0  0  0
   21.2054   47.0545  -13.6749 O   0  5  0
   20.8270   44.8159  -14.3816 C   0  0  0
   21.0697   43.8581  -15.5782 C   0  0  0
   22.4996   43.8239  -16.1408 C   0  0  0
   23.3690   44.5502  -15.6576 O   0  0  0
   22.7469   42.8752  -17.2763 C   0  0  0
   21.7121   42.0636  -17.7706 C   0  0  0
   21.9603   41.1818  -18.8162 C   0  0  0
   23.2378   41.1040  -19.3714 C   0  0  0
   23.5559   39.9536  -20.7050 S   0  0  0
   25.0041   39.8667  -20.9210 O   0  0  0
   22.7675   38.7487  -20.4237 O   0  0  0
   22.8271   40.6624  -22.1551 N   0  0  0
   23.3622   41.7453  -22.8733 C   0  0  0
   22.6574   42.9517  -22.9247 C   0  0  0
   23.1657   44.0301  -23.6536 C   0  0  0
   24.3791   43.9084  -24.3274 C   0  0  0
   25.0876   42.7088  -24.2800 C   0  0  0
   24.5869   41.6255  -23.5594 C   0  0  0
   25.2930   40.4516  -23.5298 O   0  0  0
   24.2691   41.9106  -18.8900 C   0  0  0
   24.0264   42.7953  -17.8446 C   0  0  0
   21.4142   44.4830  -13.5279 H   0  0  0
   19.7941   44.7334  -14.0598 H   0  0  0
   20.8033   42.8494  -15.2687 H   0  0  0
   20.4025   44.1201  -16.3942 H   0  0  0
   20.7230   42.1129  -17.3427 H   0  0  0
   21.1649   40.5533  -19.1911 H   0  0  0
   21.8508   40.4512  -22.2918 H   0  0  0
   21.7172   43.0527  -22.4026 H   0  0  0
   22.6201   44.9636  -23.6929 H   0  0  0
   24.7717   44.7458  -24.8914 H   0  0  0
   26.0259   42.6182  -24.8040 H   0  0  0
   25.0945   39.9427  -22.7343 H   0  0  0
   25.2582   41.8451  -19.3216 H   0  0  0
   24.8284   43.4114  -17.4666 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.24

> <r_i_docking_score>
-4.788

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
25

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.4964

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.4959

> <r_epik_State_Penalty>
  0.4912

> <r_epik_Charging_Adjusted_Penalty>
0.491714

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
21.225884

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
18

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.199489

> <r_i_glide_ligand_efficiency_sa>
-0.575425

> <r_i_glide_ligand_efficiency_ln>
-1.145924

> <r_i_glide_gscore>
-5.278931

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.359738

> <r_i_glide_hbond>
-0.494714

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.638479

> <r_i_glide_evdw>
-22.5217

> <r_i_glide_ecoul>
-11.699407

> <r_i_glide_erotb>
1.098065

> <r_i_glide_esite>
-0.003068

> <r_i_glide_emodel>
-58.421948

> <r_i_glide_energy>
-34.221107

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.638613

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
-0.5

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
67

> <i_i_glide_posenum>
300

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.4912

> <r_i_glide_rmsd>
0.457305

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 38 39  0  0  0  0  0  0  0  0999 V2000
   21.2119   46.6165  -15.8672 O   0  0  0
   21.1260   46.2534  -14.6730 C   0  0  0
   21.2078   46.9979  -13.6749 O   0  5  0
   20.8957   44.7593  -14.3989 C   0  0  0
   21.1023   43.8216  -15.6118 C   0  0  0
   22.5408   43.7418  -16.1622 C   0  0  0
   23.4400   44.4037  -15.6416 O   0  0  0
   22.7587   42.8187  -17.3310 C   0  0  0
   24.0390   42.7000  -17.8906 C   0  0  0
   24.2519   41.8496  -18.9731 C   0  0  0
   23.1900   41.1162  -19.5025 C   0  0  0
   23.4660   40.0500  -20.9182 S   0  0  0
   22.1513   39.6606  -21.4462 O   0  0  0
   24.4456   40.7325  -21.7689 O   0  0  0
   24.2843   38.5864  -20.3198 N   0  0  0
   23.7113   37.2974  -20.3509 C   0  0  0
   23.0723   36.8412  -21.5121 C   0  0  0
   22.5146   35.5595  -21.5482 C   0  0  0
   22.5992   34.7269  -20.4322 C   0  0  0
   23.2406   35.1696  -19.2778 C   0  0  0
   23.7926   36.4527  -19.2268 C   0  0  0
   24.4129   36.8779  -18.0758 O   0  0  0
   21.9116   41.2228  -18.9500 C   0  0  0
   21.6921   42.0697  -17.8652 C   0  0  0
   21.5222   44.4314  -13.5749 H   0  0  0
   19.8781   44.6578  -14.0382 H   0  0  0
   20.8204   42.8147  -15.3061 H   0  0  0
   20.4142   44.1004  -16.4104 H   0  0  0
   24.8659   43.2680  -17.4849 H   0  0  0
   25.2398   41.7649  -19.4050 H   0  0  0
   25.2906   38.6426  -20.2190 H   0  0  0
   23.0106   37.4806  -22.3799 H   0  0  0
   22.0177   35.2134  -22.4442 H   0  0  0
   22.1690   33.7335  -20.4687 H   0  0  0
   23.3023   34.5218  -18.4162 H   0  0  0
   24.8840   37.7110  -18.1897 H   0  0  0
   21.0939   40.6508  -19.3616 H   0  0  0
   20.7020   42.1499  -17.4470 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.26

> <r_i_docking_score>
-4.759

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
26

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.4964

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.4959

> <r_epik_State_Penalty>
  0.4912

> <r_epik_Charging_Adjusted_Penalty>
0.491714

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
21.225884

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
18

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.198291

> <r_i_glide_ligand_efficiency_sa>
-0.57197

> <r_i_glide_ligand_efficiency_ln>
-1.139043

> <r_i_glide_gscore>
-5.250182

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.23005

> <r_i_glide_hbond>
-0.805966

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.044318

> <r_i_glide_evdw>
-24.296423

> <r_i_glide_ecoul>
-13.672925

> <r_i_glide_erotb>
1.098065

> <r_i_glide_esite>
-0.002153

> <r_i_glide_emodel>
-55.020049

> <r_i_glide_energy>
-37.969348

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
6.466397

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
209

> <i_i_glide_posenum>
346

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.4912

> <r_i_glide_rmsd>
0.498585

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.2431   46.8539  -15.8436 O   0  0  0
   21.0956   46.5573  -14.6371 C   0  0  0
   21.2189   47.3404  -13.6747 O   0  5  0
   20.7095   45.1071  -14.3032 C   0  0  0
   20.8163   44.0933  -15.4712 C   0  0  0
   22.1968   43.8192  -16.1101 C   0  0  0
   23.2095   44.3795  -15.6746 O   0  0  0
   22.2064   42.8542  -17.2691 C   0  0  0
   23.4109   42.5668  -17.9278 C   0  0  0
   23.4220   41.6816  -19.0028 C   0  0  0
   22.2344   41.0801  -19.4190 C   0  0  0
   22.2490   39.9449  -20.8054 S   0  0  0
   20.8601   39.5358  -21.0458 O   0  0  0
   23.0300   40.5573  -21.8851 O   0  0  0
   23.0781   38.4785  -20.2284 N   0  0  0
   24.4522   38.3187  -19.9386 C   0  0  0
   25.4140   39.1415  -20.5443 C   0  0  0
   26.7666   38.9682  -20.2540 C   0  0  0
   27.1708   37.9755  -19.3648 C   0  0  0
   26.2247   37.1506  -18.7609 C   0  0  0
   24.8689   37.3160  -19.0387 C   0  0  0
   24.0120   36.5553  -18.4746 O   0  5  0
   21.0347   41.3562  -18.7669 C   0  0  0
   21.0156   42.2395  -17.6952 C   0  0  0
   21.2147   44.7366  -13.4159 H   0  0  0
   19.6670   45.1577  -13.9983 H   0  0  0
   20.4184   43.1393  -15.1254 H   0  0  0
   20.1540   44.4347  -16.2660 H   0  0  0
   24.3322   43.0321  -17.6056 H   0  0  0
   24.3485   41.4635  -19.5122 H   0  0  0
   22.4814   37.7817  -19.8071 H   0  0  0
   25.1190   39.9083  -21.2364 H   0  0  0
   27.5034   39.6045  -20.7217 H   0  0  0
   28.2197   37.8438  -19.1433 H   0  0  0
   26.5441   36.3809  -18.0756 H   0  0  0
   20.1185   40.8855  -19.0929 H   0  0  0
   20.0813   42.4465  -17.1985 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 23 24  2
 23 36  1
 24 37  1
M  CHG  2   3  -1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.57

> <r_i_docking_score>
-4.049

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
21

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.3485

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.3483

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.3490

> <r_epik_Charging_Adjusted_Penalty>
0.697313

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.906292

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
17

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.168708

> <r_i_glide_ligand_efficiency_sa>
-0.486638

> <r_i_glide_ligand_efficiency_ln>
-0.96911

> <r_i_glide_gscore>
-4.397993

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.171226

> <r_i_glide_hbond>
-0.550473

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.152433

> <r_i_glide_evdw>
-24.508791

> <r_i_glide_ecoul>
-9.34769

> <r_i_glide_erotb>
1.103732

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-47.17376

> <r_i_glide_energy>
-33.856481

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.562454

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
75

> <i_i_glide_posenum>
731

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.349

> <r_i_glide_rmsd>
0.307366

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.2118   46.8731  -15.8512 O   0  0  0
   21.0769   46.5559  -14.6483 C   0  0  0
   21.2118   47.3218  -13.6744 O   0  5  0
   20.6963   45.0995  -14.3345 C   0  0  0
   20.8327   44.0989  -15.5116 C   0  0  0
   22.2324   43.8766  -16.1230 C   0  0  0
   23.2113   44.4781  -15.6712 O   0  0  0
   22.3055   42.9087  -17.2740 C   0  0  0
   21.1504   42.2431  -17.7224 C   0  0  0
   21.2308   41.3547  -18.7878 C   0  0  0
   22.4546   41.1243  -19.4096 C   0  0  0
   22.5404   39.9831  -20.7827 S   0  0  0
   23.9441   39.8205  -21.1760 O   0  0  0
   21.7293   38.8183  -20.4111 O   0  0  0
   21.6544   40.7860  -22.0987 N   0  0  0
   22.0715   41.9649  -22.7521 C   0  0  0
   23.4013   42.1136  -23.1660 C   0  0  0
   23.8046   43.2767  -23.8233 C   0  0  0
   22.8865   44.2949  -24.0742 C   0  0  0
   21.5604   44.1568  -23.6666 C   0  0  0
   21.1466   42.9988  -23.0058 C   0  0  0
   19.9300   42.8846  -22.6353 O   0  5  0
   23.6077   41.7765  -18.9723 C   0  0  0
   23.5356   42.6680  -17.9042 C   0  0  0
   21.2129   44.7280  -13.4528 H   0  0  0
   19.6530   45.1326  -14.0311 H   0  0  0
   20.4592   43.1312  -15.1773 H   0  0  0
   20.1714   44.4273  -16.3127 H   0  0  0
   20.1975   42.4146  -17.2485 H   0  0  0
   20.3434   40.8434  -19.1327 H   0  0  0
   20.6519   40.6801  -22.0475 H   0  0  0
   24.1178   41.3290  -22.9851 H   0  0  0
   24.8308   43.3873  -24.1413 H   0  0  0
   23.2028   45.1932  -24.5841 H   0  0  0
   20.8528   44.9490  -23.8612 H   0  0  0
   24.5543   41.5923  -19.4593 H   0  0  0
   24.4295   43.1726  -17.5646 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 23 24  2
 23 36  1
 24 37  1
M  CHG  2   3  -1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.58

> <r_i_docking_score>
-4.041

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
22

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.3485

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.3483

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.3490

> <r_epik_Charging_Adjusted_Penalty>
0.697313

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.906292

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
17

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.168355

> <r_i_glide_ligand_efficiency_sa>
-0.485619

> <r_i_glide_ligand_efficiency_ln>
-0.967081

> <r_i_glide_gscore>
-4.389516

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.327216

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.016214

> <r_i_glide_evdw>
-24.028257

> <r_i_glide_ecoul>
-9.789367

> <r_i_glide_erotb>
1.103732

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-47.612677

> <r_i_glide_energy>
-33.817624

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.782414

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
937

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.349

> <r_i_glide_rmsd>
0.325654

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.2051   46.6149  -15.8441 O   0  0  0
   21.0865   46.3242  -14.6303 C   0  0  0
   21.2113   47.1170  -13.6747 O   0  5  0
   20.7547   44.8624  -14.2769 C   0  0  0
   21.0564   43.8315  -15.3969 C   0  0  0
   22.5046   43.7661  -15.9173 C   0  0  0
   23.4066   44.3636  -15.3212 O   0  0  0
   22.7267   42.9574  -17.1630 C   0  0  0
   24.0118   42.8893  -17.7158 C   0  0  0
   24.2302   42.1504  -18.8749 C   0  0  0
   23.1695   41.4769  -19.4800 C   0  0  0
   23.4431   40.5338  -20.9753 S   0  0  0
   22.4732   41.0327  -21.9568 O   0  0  0
   24.8785   40.5291  -21.2800 O   0  0  0
   22.9328   38.8695  -20.6072 N   0  0  0
   23.6583   37.8980  -19.8837 C   0  0  0
   24.8196   38.2511  -19.1841 C   0  0  0
   25.5275   37.2854  -18.4734 C   0  0  0
   25.0838   35.9647  -18.4501 C   0  0  0
   23.9272   35.6030  -19.1361 C   0  0  0
   23.2120   36.5609  -19.8544 C   0  0  0
   22.1519   36.2183  -20.4747 O   0  5  0
   21.8906   41.5327  -18.9335 C   0  0  0
   21.6622   42.2687  -17.7775 C   0  0  0
   21.2120   44.5624  -13.3378 H   0  0  0
   19.6891   44.8367  -14.0739 H   0  0  0
   20.7632   42.8398  -15.0586 H   0  0  0
   20.4112   44.0753  -16.2407 H   0  0  0
   24.8339   43.4091  -17.2448 H   0  0  0
   25.2217   42.0978  -19.3026 H   0  0  0
   22.0388   38.5771  -20.9727 H   0  0  0
   25.1742   39.2687  -19.1950 H   0  0  0
   26.4263   37.5603  -17.9354 H   0  0  0
   25.6380   35.2186  -17.8964 H   0  0  0
   23.5870   34.5785  -19.1140 H   0  0  0
   21.0738   41.0078  -19.4076 H   0  0  0
   20.6670   42.3056  -17.3575 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 23 24  2
 23 36  1
 24 37  1
M  CHG  2   3  -1  22  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.70

> <r_i_docking_score>
-3.454

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
23

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.3485

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.3483

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.3490

> <r_epik_Charging_Adjusted_Penalty>
0.697313

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
20.906292

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
17

> <i_i_glide_rotatable_bonds>
7

> <r_i_glide_ligand_efficiency>
-0.143916

> <r_i_glide_ligand_efficiency_sa>
-0.415125

> <r_i_glide_ligand_efficiency_ln>
-0.826696

> <r_i_glide_gscore>
-3.802979

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.174107

> <r_i_glide_hbond>
-0.555034

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.412455

> <r_i_glide_evdw>
-25.419949

> <r_i_glide_ecoul>
-9.93049

> <r_i_glide_erotb>
1.103732

> <r_i_glide_esite>
-0.004544

> <r_i_glide_emodel>
-45.164331

> <r_i_glide_energy>
-35.350438

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.73711

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
97

> <i_i_glide_posenum>
735

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.349

> <r_i_glide_rmsd>
0.411994

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 38 39  0  0  0  0  0  0  0  0999 V2000
   21.0788   46.5611  -15.8618 O   0  0  0
   20.8858   46.1759  -14.6880 C   0  0  0
   20.8569   46.9141  -13.6743 O   0  5  0
   20.6619   44.6691  -14.4556 C   0  0  0
   21.0748   43.7524  -15.6416 C   0  0  0
   22.5568   43.8214  -16.0556 C   0  0  0
   23.3313   44.5578  -15.4448 O   0  0  0
   22.9713   42.9358  -17.2098 C   0  0  0
   22.0411   42.0714  -17.8269 C   0  0  0
   22.4474   41.2424  -18.8703 C   0  0  0
   23.7739   41.2627  -19.2998 C   0  0  0
   24.2945   40.2071  -20.6622 S   0  0  0
   23.0899   39.6568  -21.2924 O   0  0  0
   25.2292   41.0128  -21.4599 O   0  0  0
   25.2845   38.8509  -20.0259 N   0  0  0
   24.8473   37.5835  -19.5825 C   0  0  0
   23.6733   37.0162  -20.1012 C   0  0  0
   23.2481   35.7524  -19.6647 C   0  0  0
   23.9965   35.0456  -18.7270 C   0  0  0
   25.1763   35.5989  -18.2062 C   0  0  0
   25.5994   36.8636  -18.6229 C   0  0  0
   26.7587   37.3813  -18.1063 O   0  0  0
   24.7022   42.1135  -18.7064 C   0  0  0
   24.3087   42.9552  -17.6629 C   0  0  0
   21.2256   44.3765  -13.5748 H   0  0  0
   19.6179   44.4976  -14.1870 H   0  0  0
   20.8753   42.7300  -15.3418 H   0  0  0
   20.4437   43.9397  -16.5091 H   0  0  0
   21.0195   42.0411  -17.4930 H   0  0  0
   21.7327   40.5794  -19.3399 H   0  0  0
   26.2766   39.0301  -19.9424 H   0  0  0
   23.0972   37.5360  -20.8382 H   0  0  0
   22.3420   35.3244  -20.0694 H   0  0  0
   23.6738   34.0682  -18.3923 H   0  0  0
   25.7512   35.0370  -17.4872 H   0  0  0
   27.1485   36.8242  -17.4135 H   0  0  0
   25.7330   42.1273  -19.0568 H   0  0  0
   25.0359   43.6091  -17.1965 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  2
 16 21  1
 17 18  1
 17 32  1
 18 19  2
 18 33  1
 19 20  1
 19 34  1
 20 21  2
 20 35  1
 21 22  1
 22 36  1
 23 24  2
 23 37  1
 24 38  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.8

> <r_i_docking_score>
-5.084

> <L>
0

> <Code>
Z1359442726

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2O)C=C1

> <O>
24

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.4964

> <i_m_Source_File_Index>
14

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.4959

> <r_epik_State_Penalty>
  0.4912

> <r_epik_Charging_Adjusted_Penalty>
0.491714

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
21.225884

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
18

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.211835

> <r_i_glide_ligand_efficiency_sa>
-0.611037

> <r_i_glide_ligand_efficiency_ln>
-1.216841

> <r_i_glide_gscore>
-5.575229

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.082289

> <r_i_glide_hbond>
-0.680415

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.006413

> <r_i_glide_evdw>
-24.552361

> <r_i_glide_ecoul>
-17.677265

> <r_i_glide_erotb>
1.098065

> <r_i_glide_esite>
-0.024968

> <r_i_glide_emodel>
-62.180662

> <r_i_glide_energy>
-42.229626

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.304849

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
21

> <i_i_glide_posenum>
27

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.4912

> <r_i_glide_rmsd>
0.67225

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   22.0109   46.9563  -15.6747 O   0  0  0
   21.2974   46.5574  -14.7374 C   0  0  0
   21.2110   47.0894  -13.6184 O   0  5  0
   20.4521   45.3092  -14.9809 C   0  0  0
   21.2400   44.0042  -14.7320 C   0  0  0
   22.4312   43.7574  -15.6793 C   0  0  0
   23.5460   44.1923  -15.3837 O   0  0  0
   22.1587   42.9507  -16.9239 C   0  0  0
   20.8586   42.5185  -17.2371 C   0  0  0
   20.6344   41.7590  -18.3800 C   0  0  0
   21.7003   41.4251  -19.2129 C   0  0  0
   21.4047   40.4396  -20.6782 S   0  0  0
   22.5665   39.5734  -20.9019 O   0  0  0
   20.0671   39.8530  -20.5406 O   0  0  0
   21.2697   41.6052  -22.0187 N   0  0  0
   22.2991   42.3417  -22.6345 C   0  0  0
   21.9708   43.4252  -23.4421 C   0  0  0
   22.9705   44.1618  -24.0741 C   0  0  0
   24.3212   43.8301  -23.9121 C   0  0  0
   25.3155   44.5814  -24.5743 N   0  0  0
   26.5316   44.3139  -24.2987 N   0  0  0
   27.5372   44.9795  -25.0293 C   0  0  0
   27.2346   45.9283  -26.0340 C   0  0  0
   28.2533   46.5572  -26.7458 C   0  0  0
   29.5799   46.2577  -26.4747 C   0  0  0
   29.8979   45.3338  -25.4900 C   0  0  0
   28.8868   44.6998  -24.7725 C   0  0  0
   24.6397   42.7299  -23.0849 C   0  0  0
   23.6382   41.9972  -22.4557 C   0  0  0
   22.9930   41.8525  -18.9141 C   0  0  0
   23.2236   42.6170  -17.7736 C   0  0  0
   19.6227   45.3491  -14.2738 H   0  0  0
   20.0125   45.3349  -15.9786 H   0  0  0
   21.6266   44.0212  -13.7122 H   0  0  0
   20.5767   43.1424  -14.7171 H   0  0  0
   20.0292   42.7670  -16.6005 H   0  0  0
   19.6346   41.4251  -18.6172 H   0  0  0
   20.3270   41.8884  -22.2330 H   0  0  0
   20.9354   43.6966  -23.5849 H   0  0  0
   22.6989   44.9991  -24.7014 H   0  0  0
   26.2047   46.1688  -26.2593 H   0  0  0
   28.0108   47.2780  -27.5117 H   0  0  0
   30.3672   46.7469  -27.0299 H   0  0  0
   30.9325   45.1042  -25.2805 H   0  0  0
   29.1462   43.9791  -24.0105 H   0  0  0
   25.6710   42.4450  -22.9391 H   0  0  0
   23.9091   41.1625  -21.8375 H   0  0  0
   23.8155   41.5906  -19.5627 H   0  0  0
   24.2282   42.9430  -17.5405 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 38  1
 16 17  2
 16 29  1
 17 18  1
 17 39  1
 18 19  2
 18 40  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 26  1
 25 43  1
 26 27  2
 26 44  1
 27 45  1
 28 29  2
 28 46  1
 29 47  1
 30 31  2
 30 48  1
 31 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.14

> <r_i_docking_score>
-4.993

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
69

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.2166

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.2160

> <r_epik_State_Penalty>
  0.2063

> <r_epik_Charging_Adjusted_Penalty>
0.206792

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
35.528961

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
19

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.161051

> <r_i_glide_ligand_efficiency_sa>
-0.505923

> <r_i_glide_ligand_efficiency_ln>
-1.125982

> <r_i_glide_gscore>
-5.198888

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.627036

> <r_i_glide_hbond>
-0.549914

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.796679

> <r_i_glide_evdw>
-28.369287

> <r_i_glide_ecoul>
-11.609362

> <r_i_glide_erotb>
0.941725

> <r_i_glide_esite>
-0.007116

> <r_i_glide_emodel>
-54.098486

> <r_i_glide_energy>
-39.978649

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
8.791385

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
131

> <i_i_glide_posenum>
42

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.2063

> <r_i_glide_rmsd>
0.678984

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 48 50  0  0  0  0  0  0  0  0999 V2000
   21.8402   46.9573  -15.6749 O   0  0  0
   21.2401   46.5568  -14.6644 C   0  0  0
   21.2097   47.1333  -13.5636 O   0  5  0
   20.4790   45.2377  -14.7872 C   0  0  0
   21.3793   43.9973  -14.6113 C   0  0  0
   22.5675   43.9216  -15.5905 C   0  0  0
   23.6112   44.5160  -15.3187 O   0  0  0
   22.3789   43.0894  -16.8360 C   0  0  0
   23.4473   42.9355  -17.7308 C   0  0  0
   23.2909   42.1576  -18.8766 C   0  0  0
   22.0684   41.5346  -19.1321 C   0  0  0
   21.8689   40.5314  -20.6162 S   0  0  0
   23.1671   39.8672  -20.7742 O   0  0  0
   20.7148   39.6595  -20.3653 O   0  0  0
   21.6401   41.6590  -21.6917 N   0  5  0
   20.5592   42.5026  -21.8154 C   0  0  0
   20.6407   43.6227  -22.6451 C   0  0  0
   19.5691   44.5014  -22.7806 C   0  0  0
   18.3663   44.2867  -22.0847 C   0  0  0
   17.2693   45.1648  -22.2012 N   0  0  0
   17.5480   46.3659  -22.5282 N   0  0  0
   16.4881   47.2872  -22.6446 C   0  0  0
   16.7644   48.6493  -22.8167 C   0  0  0
   15.7343   49.5803  -22.9301 C   0  0  0
   14.4112   49.1657  -22.8755 C   0  0  0
   14.1098   47.8213  -22.7111 C   0  0  0
   15.1338   46.8844  -22.5977 C   0  0  0
   18.2785   43.1611  -21.2671 C   0  0  0
   19.3522   42.2846  -21.1314 C   0  0  0
   21.0015   41.6856  -18.2487 C   0  0  0
   21.1518   42.4603  -17.1042 C   0  0  0
   19.6904   45.2259  -14.0358 H   0  0  0
   20.0112   45.2030  -15.7684 H   0  0  0
   21.7951   44.0226  -13.6049 H   0  0  0
   20.8009   43.0781  -14.6016 H   0  0  0
   24.3962   43.4145  -17.5329 H   0  0  0
   24.1138   42.0377  -19.5662 H   0  0  0
   21.5551   43.8153  -23.1867 H   0  0  0
   19.6690   45.3598  -23.4287 H   0  0  0
   17.7898   48.9808  -22.8613 H   0  0  0
   15.9653   50.6272  -23.0614 H   0  0  0
   13.6137   49.8914  -22.9654 H   0  0  0
   13.0789   47.5019  -22.6739 H   0  0  0
   14.8851   45.8425  -22.4756 H   0  0  0
   17.3654   42.9649  -20.7262 H   0  0  0
   19.2440   41.4302  -20.4905 H   0  0  0
   20.0590   41.1996  -18.4488 H   0  0  0
   20.3211   42.5687  -16.4326 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 29  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 26  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
 28 29  2
 28 45  1
 29 46  1
 30 31  2
 30 47  1
 31 48  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.41

> <r_i_docking_score>
-4.547

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
63

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.7030

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.7030

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.7253

> <r_epik_Charging_Adjusted_Penalty>
1.428311

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
41.503129

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
20

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.146661

> <r_i_glide_ligand_efficiency_sa>
-0.46072

> <r_i_glide_ligand_efficiency_ln>
-1.025376

> <r_i_glide_gscore>
-5.271806

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.324887

> <r_i_glide_hbond>
-0.576925

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.697058

> <r_i_glide_evdw>
-27.884571

> <r_i_glide_ecoul>
-14.188673

> <r_i_glide_erotb>
0.945682

> <r_i_glide_esite>
-0.096089

> <r_i_glide_emodel>
-58.084278

> <r_i_glide_energy>
-42.073244

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
7.08234

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
175

> <i_i_glide_posenum>
569

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.7253

> <r_i_glide_rmsd>
0.611879

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 48 50  0  0  0  0  0  0  0  0999 V2000
   21.2109   46.8061  -15.8236 O   0  0  0
   21.0702   46.5470  -14.6073 C   0  0  0
   21.2133   47.3572  -13.6740 O   0  5  0
   20.6779   45.1075  -14.2235 C   0  0  0
   20.8529   44.0556  -15.3496 C   0  0  0
   22.2768   43.8960  -15.9139 C   0  0  0
   23.2184   44.5057  -15.3981 O   0  0  0
   22.4260   42.9804  -17.0971 C   0  0  0
   23.6902   42.8010  -17.6751 C   0  0  0
   23.8387   41.9592  -18.7741 C   0  0  0
   22.7267   41.2972  -19.2974 C   0  0  0
   22.9104   40.2219  -20.7234 S   0  0  0
   24.2701   39.6788  -20.6409 O   0  0  0
   21.8185   39.2498  -20.5915 O   0  0  0
   22.6415   41.2724  -21.8650 N   0  5  0
   23.5341   42.0935  -22.5184 C   0  0  0
   23.0932   42.8946  -23.5758 C   0  0  0
   23.9694   43.7288  -24.2677 C   0  0  0
   25.3201   43.7922  -23.9298 C   0  0  0
   26.1910   44.6331  -24.6565 N   0  0  0
   27.4440   44.4285  -24.5062 N   0  0  0
   28.3384   45.1753  -25.2992 C   0  0  0
   29.7185   44.9485  -25.1957 C   0  0  0
   30.6220   45.6649  -25.9776 C   0  0  0
   30.1641   46.6193  -26.8746 C   0  0  0
   28.8053   46.8660  -26.9946 C   0  0  0
   27.8933   46.1557  -26.2176 C   0  0  0
   25.7690   42.9977  -22.8578 C   0  0  0
   24.8929   42.1662  -22.1662 C   0  0  0
   21.4679   41.4678  -18.7254 C   0  0  0
   21.3128   42.3046  -17.6283 C   0  0  0
   21.2110   44.7862  -13.3245 H   0  0  0
   19.6325   45.1470  -13.9320 H   0  0  0
   20.5120   43.0847  -14.9923 H   0  0  0
   20.2004   44.3374  -16.1758 H   0  0  0
   24.5539   43.3151  -17.2735 H   0  0  0
   24.8129   41.8221  -19.2196 H   0  0  0
   22.0543   42.8622  -23.8664 H   0  0  0
   23.5957   44.3304  -25.0843 H   0  0  0
   30.0854   44.2055  -24.5019 H   0  0  0
   31.6808   45.4768  -25.8850 H   0  0  0
   30.8679   47.1712  -27.4778 H   0  0  0
   28.4519   47.6117  -27.6924 H   0  0  0
   26.8370   46.3575  -26.3253 H   0  0  0
   26.8088   43.0272  -22.5643 H   0  0  0
   25.2760   41.5753  -21.3584 H   0  0  0
   20.6123   40.9501  -19.1350 H   0  0  0
   20.3348   42.4300  -17.1919 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 29  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 26  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
 28 29  2
 28 45  1
 29 46  1
 30 31  2
 30 47  1
 31 48  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.45

> <r_i_docking_score>
-4.396

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
64

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.7030

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.7030

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.7253

> <r_epik_Charging_Adjusted_Penalty>
1.428311

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
41.503129

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
20

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.141793

> <r_i_glide_ligand_efficiency_sa>
-0.445426

> <r_i_glide_ligand_efficiency_ln>
-0.991339

> <r_i_glide_gscore>
-5.120883

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.683466

> <r_i_glide_hbond>
-0.500741

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.781774

> <r_i_glide_evdw>
-30.340599

> <r_i_glide_ecoul>
-10.557022

> <r_i_glide_erotb>
0.945682

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-59.765187

> <r_i_glide_energy>
-40.897621

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.788628

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
112

> <i_i_glide_posenum>
548

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.7253

> <r_i_glide_rmsd>
0.286791

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 48 50  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.7229  -15.8584 O   0  0  0
   21.1076   46.3823  -14.6580 C   0  0  0
   21.2114   47.1415  -13.6748 O   0  5  0
   20.8217   44.9012  -14.3594 C   0  0  0
   20.9604   43.9580  -15.5768 C   0  0  0
   22.3860   43.7548  -16.1207 C   0  0  0
   23.3377   44.3481  -15.6066 O   0  0  0
   22.5242   42.8063  -17.2761 C   0  0  0
   23.7919   42.5579  -17.8189 C   0  0  0
   23.9316   41.6759  -18.8846 C   0  0  0
   22.8062   41.0453  -19.4171 C   0  0  0
   22.9849   39.9177  -20.8059 S   0  0  0
   24.2347   39.1906  -20.5626 O   0  0  0
   21.7578   39.1123  -20.7931 O   0  0  0
   22.9971   40.9680  -21.9817 N   0  5  0
   24.0430   41.7270  -22.4623 C   0  0  0
   25.3667   41.5564  -22.0219 C   0  0  0
   26.4014   42.3344  -22.5318 C   0  0  0
   26.1623   43.3075  -23.4987 C   0  0  0
   27.2326   44.0701  -24.0075 N   0  0  0
   27.0305   44.7005  -25.0954 N   0  0  0
   28.1337   45.3593  -25.6734 C   0  0  0
   27.9311   46.3046  -26.6867 C   0  0  0
   29.0081   46.9572  -27.2816 C   0  0  0
   30.3050   46.6768  -26.8751 C   0  0  0
   30.5341   45.7450  -25.8733 C   0  0  0
   29.4630   45.0879  -25.2733 C   0  0  0
   24.8386   43.4877  -23.9380 C   0  0  0
   23.8032   42.7087  -23.4262 C   0  0  0
   21.5408   41.2880  -18.8842 C   0  0  0
   21.3957   42.1624  -17.8145 C   0  0  0
   21.4493   44.5447  -13.5448 H   0  0  0
   19.8048   44.8455  -13.9804 H   0  0  0
   20.5882   42.9762  -15.2842 H   0  0  0
   20.3212   44.3086  -16.3852 H   0  0  0
   24.6654   43.0454  -17.4083 H   0  0  0
   24.9088   41.4824  -19.2977 H   0  0  0
   25.5988   40.8149  -21.2837 H   0  0  0
   27.4087   42.1752  -22.1749 H   0  0  0
   26.9252   46.5298  -27.0127 H   0  0  0
   28.8326   47.6840  -28.0613 H   0  0  0
   31.1375   47.1853  -27.3395 H   0  0  0
   31.5445   45.5276  -25.5593 H   0  0  0
   29.6560   44.3617  -24.4980 H   0  0  0
   24.6160   44.2363  -24.6849 H   0  0  0
   22.7963   42.8660  -23.7835 H   0  0  0
   20.6734   40.7968  -19.3007 H   0  0  0
   20.4131   42.3417  -17.4073 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 16 17  2
 16 29  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 26  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
 28 29  2
 28 45  1
 29 46  1
 30 31  2
 30 47  1
 31 48  1
M  CHG  2   3  -1  15  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.52

> <r_i_docking_score>
-4.246

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
65

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.7030

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.7030

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.7253

> <r_epik_Charging_Adjusted_Penalty>
1.428311

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-2

> <i_epik_Tot_abs_Q>
2

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
41.503129

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
20

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.136981

> <r_i_glide_ligand_efficiency_sa>
-0.43031

> <r_i_glide_ligand_efficiency_ln>
-0.957697

> <r_i_glide_gscore>
-4.971714

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.569718

> <r_i_glide_hbond>
-0.493331

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.773007

> <r_i_glide_evdw>
-28.709471

> <r_i_glide_ecoul>
-10.958871

> <r_i_glide_erotb>
0.945682

> <r_i_glide_esite>
-0.002036

> <r_i_glide_emodel>
-57.491057

> <r_i_glide_energy>
-39.668342

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.707467

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
112

> <i_i_glide_posenum>
302

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.7253

> <r_i_glide_rmsd>
0.395975

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   21.2076   46.8435  -15.8527 O   0  0  0
   21.0949   46.5167  -14.6497 C   0  0  0
   21.2658   47.2702  -13.6720 O   0  5  0
   20.7023   45.0616  -14.3409 C   0  0  0
   20.8475   44.0614  -15.5183 C   0  0  0
   22.2571   43.8670  -16.1138 C   0  0  0
   23.2121   44.5053  -15.6662 O   0  0  0
   22.3725   42.8788  -17.2416 C   0  0  0
   23.6160   42.6704  -17.8551 C   0  0  0
   23.7345   41.7511  -18.8932 C   0  0  0
   22.6140   41.0370  -19.3179 C   0  0  0
   22.7624   39.8477  -20.6469 S   0  0  0
   24.1608   39.8316  -21.0879 O   0  0  0
   22.0939   38.6165  -20.2122 O   0  0  0
   21.8349   40.5394  -21.9910 N   0  0  0
   20.4494   40.7280  -21.9268 C   0  0  0
   19.9145   41.9889  -22.1551 C   0  0  0
   18.5376   42.1876  -22.0938 C   0  0  0
   17.6658   41.1151  -21.8012 C   0  0  0
   16.2689   41.2845  -21.7326 N   0  0  0
   15.7804   42.3485  -22.2330 N   0  0  0
   14.3790   42.5015  -22.1874 C   0  0  0
   13.5499   41.6178  -21.4562 C   0  0  0
   12.1705   41.7990  -21.4291 C   0  0  0
   11.5924   42.8547  -22.1189 C   0  0  0
   12.3876   43.7333  -22.8408 C   0  0  0
   13.7685   43.5594  -22.8768 C   0  0  0
   18.2283   39.8527  -21.5739 C   0  0  0
   19.6058   39.6601  -21.6388 C   0  0  0
   21.3749   41.2385  -18.7145 C   0  0  0
   21.2485   42.1575  -17.6802 C   0  0  0
   21.2290   44.6885  -13.4653 H   0  0  0
   19.6601   45.0940  -14.0341 H   0  0  0
   20.4878   43.0898  -15.1808 H   0  0  0
   20.1875   44.3773  -16.3249 H   0  0  0
   24.4863   43.2193  -17.5221 H   0  0  0
   24.6939   41.5898  -19.3640 H   0  0  0
   22.3596   41.1673  -22.5803 H   0  0  0
   20.5674   42.8194  -22.3793 H   0  0  0
   18.1375   43.1738  -22.2733 H   0  0  0
   13.9854   40.7903  -20.9110 H   0  0  0
   11.5486   41.1154  -20.8711 H   0  0  0
   10.5210   42.9923  -22.0952 H   0  0  0
   11.9338   44.5535  -23.3779 H   0  0  0
   14.3770   44.2489  -23.4443 H   0  0  0
   17.5841   39.0155  -21.3484 H   0  0  0
   20.0168   38.6776  -21.4658 H   0  0  0
   20.5123   40.6796  -19.0473 H   0  0  0
   20.2854   42.3043  -17.2172 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 38  1
 16 17  2
 16 29  1
 17 18  1
 17 39  1
 18 19  2
 18 40  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 26  1
 25 43  1
 26 27  2
 26 44  1
 27 45  1
 28 29  2
 28 46  1
 29 47  1
 30 31  2
 30 48  1
 31 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.56

> <r_i_docking_score>
-4.051

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
70

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.2166

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.2160

> <r_epik_State_Penalty>
  0.2063

> <r_epik_Charging_Adjusted_Penalty>
0.206792

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
35.528961

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
19

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.130692

> <r_i_glide_ligand_efficiency_sa>
-0.410552

> <r_i_glide_ligand_efficiency_ln>
-0.913723

> <r_i_glide_gscore>
-4.257738

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.236032

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.315286

> <r_i_glide_evdw>
-26.449781

> <r_i_glide_ecoul>
-11.833464

> <r_i_glide_erotb>
0.941725

> <r_i_glide_esite>
-0.070636

> <r_i_glide_emodel>
-49.784803

> <r_i_glide_energy>
-38.283245

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.28674

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
232

> <i_i_glide_posenum>
420

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.2063

> <r_i_glide_rmsd>
0.324492

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   20.8154   46.5846  -15.8215 O   0  0  0
   20.9145   46.2687  -14.6120 C   0  0  0
   21.2086   47.0398  -13.6751 O   0  5  0
   20.6574   44.7995  -14.2434 C   0  0  0
   20.9491   43.7952  -15.3927 C   0  0  0
   22.3713   43.8296  -15.9822 C   0  0  0
   23.2110   44.6054  -15.5258 O   0  0  0
   22.6517   42.8812  -17.1028 C   0  0  0
   21.6611   41.9967  -17.5660 C   0  0  0
   21.9596   41.0952  -18.5826 C   0  0  0
   23.2363   41.0796  -19.1443 C   0  0  0
   23.6166   39.9028  -20.4420 S   0  0  0
   22.7158   38.7591  -20.2553 O   0  0  0
   23.6281   40.6455  -21.7068 O   0  0  0
   25.2612   39.2827  -20.1320 N   0  0  0
   26.4064   40.0733  -20.2962 C   0  0  0
   27.3087   40.2116  -19.2445 C   0  0  0
   28.4376   41.0163  -19.3907 C   0  0  0
   28.6854   41.6979  -20.5926 C   0  0  0
   29.8276   42.5184  -20.7158 N   0  0  0
   29.8618   43.3111  -21.7177 N   0  0  0
   30.9792   44.1592  -21.8535 C   0  0  0
   31.1525   44.9053  -23.0299 C   0  0  0
   32.2475   45.7536  -23.1833 C   0  0  0
   33.1862   45.8715  -22.1656 C   0  0  0
   33.0378   45.1447  -20.9909 C   0  0  0
   31.9472   44.2950  -20.8288 C   0  0  0
   27.7657   41.5322  -21.6544 C   0  0  0
   26.6418   40.7260  -21.5025 C   0  0  0
   24.2148   41.9713  -18.7031 C   0  0  0
   23.9261   42.8658  -17.6799 C   0  0  0
   21.2272   44.5269  -13.3566 H   0  0  0
   19.6168   44.7166  -13.9375 H   0  0  0
   20.7449   42.7883  -15.0345 H   0  0  0
   20.2560   43.9828  -16.2102 H   0  0  0
   20.6743   41.9972  -17.1298 H   0  0  0
   21.2031   40.4055  -18.9312 H   0  0  0
   25.3173   38.5127  -19.4847 H   0  0  0
   27.1311   39.7012  -18.3054 H   0  0  0
   29.1281   41.1201  -18.5640 H   0  0  0
   30.4265   44.8211  -23.8277 H   0  0  0
   32.3650   46.3231  -24.0948 H   0  0  0
   34.0323   46.5316  -22.2878 H   0  0  0
   33.7685   45.2399  -20.1998 H   0  0  0
   31.8437   43.7367  -19.9084 H   0  0  0
   27.9311   42.0361  -22.5963 H   0  0  0
   25.9495   40.6142  -22.3251 H   0  0  0
   25.1970   41.9657  -19.1447 H   0  0  0
   24.6932   43.5442  -17.3305 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 32  1
  4 33  1
  5  6  1
  5 34  1
  5 35  1
  6  7  2
  6  8  1
  8  9  2
  8 31  1
  9 10  1
  9 36  1
 10 11  2
 10 37  1
 11 12  1
 11 30  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 38  1
 16 17  2
 16 29  1
 17 18  1
 17 39  1
 18 19  2
 18 40  1
 19 20  1
 19 28  1
 21 20  2
 21 22  1
 22 23  2
 22 27  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 26  1
 25 43  1
 26 27  2
 26 44  1
 27 45  1
 28 29  2
 28 46  1
 29 47  1
 30 31  2
 30 48  1
 31 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.64

> <r_i_docking_score>
-3.889

> <L>
0

> <Code>
Z1359443125

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=C(N=NC3=CC=CC=C3)C=C2)C=C1

> <O>
71

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdYyhbY0hdW2NIXTIpL049Ti9jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.2166

> <i_m_Source_File_Index>
15

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.2160

> <r_epik_State_Penalty>
  0.2063

> <r_epik_Charging_Adjusted_Penalty>
0.206792

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
35.528961

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
19

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.125448

> <r_i_glide_ligand_efficiency_sa>
-0.394079

> <r_i_glide_ligand_efficiency_ln>
-0.877062

> <r_i_glide_gscore>
-4.095182

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.381919

> <r_i_glide_hbond>
-0.457292

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.158445

> <r_i_glide_evdw>
-25.321058

> <r_i_glide_ecoul>
-11.676421

> <r_i_glide_erotb>
0.941725

> <r_i_glide_esite>
-0.021736

> <r_i_glide_emodel>
-47.5743

> <r_i_glide_energy>
-36.997479

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.009834

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
202

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.2063

> <r_i_glide_rmsd>
0.515737

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   21.2123   46.8907  -15.8605 O   0  0  0
   21.0739   46.5326  -14.6698 C   0  0  0
   21.2110   47.2625  -13.6703 O   0  5  0
   20.6921   45.0674  -14.4063 C   0  0  0
   20.8453   44.1101  -15.6168 C   0  0  0
   22.2698   43.9064  -16.1714 C   0  0  0
   23.2132   44.5531  -15.7095 O   0  0  0
   22.4163   42.8948  -17.2746 C   0  0  0
   23.6804   42.6603  -17.8341 C   0  0  0
   23.8299   41.7162  -18.8458 C   0  0  0
   22.7205   41.0041  -19.3005 C   0  0  0
   22.9218   39.7743  -20.5864 S   0  0  0
   24.2327   39.1440  -20.4032 O   0  0  0
   21.7020   38.9598  -20.6073 O   0  0  0
   22.9238   40.6780  -22.1166 N   0  0  0
   23.9372   41.5700  -22.5265 C   0  0  0
   25.2854   41.2193  -22.3767 C   0  0  0
   26.2881   42.0936  -22.7839 C   0  0  0
   25.9592   43.3260  -23.3382 C   0  0  0
   24.6241   43.6908  -23.5006 C   0  0  0
   23.5948   42.8116  -23.1100 C   0  0  0
   22.2162   43.1603  -23.2468 N   0  0  0
   21.6193   44.1787  -24.0385 C   0  0  0
   20.3108   44.5729  -23.7439 C   0  0  0
   19.6868   45.5633  -24.5002 C   0  0  0
   20.3613   46.1565  -25.5620 C   0  0  0
   21.6571   45.7568  -25.8794 C   0  0  0
   22.2875   44.7693  -25.1273 C   0  0  0
   21.4581   41.2356  -18.7565 C   0  0  0
   21.3011   42.1777  -17.7450 C   0  0  0
   21.2268   44.6738  -13.5444 H   0  0  0
   19.6522   45.0827  -14.0913 H   0  0  0
   20.4678   43.1346  -15.3102 H   0  0  0
   20.2056   44.4517  -16.4301 H   0  0  0
   24.5434   43.2054  -17.4772 H   0  0  0
   24.8052   41.5309  -19.2713 H   0  0  0
   22.0095   40.8217  -22.5133 H   0  0  0
   25.5547   40.2678  -21.9494 H   0  0  0
   27.3253   41.8161  -22.6636 H   0  0  0
   26.7421   44.0069  -23.6376 H   0  0  0
   24.3987   44.6615  -23.8949 H   0  0  0
   21.5824   42.6430  -22.6597 H   0  0  0
   19.7828   44.1149  -22.9207 H   0  0  0
   18.6783   45.8704  -24.2632 H   0  0  0
   19.8761   46.9246  -26.1476 H   0  0  0
   22.1732   46.2093  -26.7153 H   0  0  0
   23.2710   44.4512  -25.4103 H   0  0  0
   20.6025   40.6806  -19.1136 H   0  0  0
   20.3207   42.3465  -17.3252 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  2
 16 21  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 40  1
 20 21  2
 20 41  1
 21 22  1
 22 23  1
 22 42  1
 23 24  2
 23 28  1
 24 25  1
 24 43  1
 25 26  2
 25 44  1
 26 27  1
 26 45  1
 27 28  2
 27 46  1
 28 47  1
 29 30  2
 29 48  1
 30 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.31

> <r_i_docking_score>
-4.719

> <L>
0

> <Code>
Z1493175618

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2NC2=CC=CC=C2)C=C1

> <O>
66

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltOSF1jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0054

> <i_m_Source_File_Index>
16

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0049

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.251829

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
21

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.157302

> <r_i_glide_ligand_efficiency_sa>
-0.488772

> <r_i_glide_ligand_efficiency_ln>
-1.072219

> <r_i_glide_gscore>
-4.719046

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.322932

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.899286

> <r_i_glide_evdw>
-27.749756

> <r_i_glide_ecoul>
-10.822693

> <r_i_glide_erotb>
0.994736

> <r_i_glide_esite>
-0.000672

> <r_i_glide_emodel>
-53.353558

> <r_i_glide_energy>
-38.572449

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.026751

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
87

> <i_i_glide_posenum>
34

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.370065

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   21.2103   46.5986  -15.8344 O   0  0  0
   21.0856   46.3241  -14.6188 C   0  0  0
   21.2112   47.1282  -13.6744 O   0  5  0
   20.7444   44.8684  -14.2495 C   0  0  0
   21.0651   43.8162  -15.3434 C   0  0  0
   22.5107   43.7836  -15.8781 C   0  0  0
   23.3983   44.4221  -15.3044 O   0  0  0
   22.7468   42.9576  -17.1096 C   0  0  0
   21.6997   42.2250  -17.6955 C   0  0  0
   21.9353   41.4733  -18.8422 C   0  0  0
   23.2112   41.4453  -19.4034 C   0  0  0
   23.5033   40.5043  -20.8932 S   0  0  0
   24.9055   40.0737  -20.8960 O   0  0  0
   22.4066   39.5437  -21.0623 O   0  0  0
   23.3477   41.7237  -22.1604 N   0  0  0
   23.5309   41.4141  -23.5179 C   0  0  0
   22.7540   40.4154  -24.1126 C   0  0  0
   22.9160   40.1084  -25.4605 C   0  0  0
   23.8575   40.7907  -26.2253 C   0  0  0
   24.6410   41.7912  -25.6488 C   0  0  0
   24.4797   42.1223  -24.2889 C   0  0  0
   25.2830   43.1198  -23.6613 N   0  0  0
   26.0630   44.1414  -24.2608 C   0  0  0
   27.0707   44.7449  -23.5061 C   0  0  0
   27.8501   45.7584  -24.0567 C   0  0  0
   27.6203   46.1831  -25.3615 C   0  0  0
   26.6062   45.6045  -26.1168 C   0  0  0
   25.8239   44.5875  -25.5732 C   0  0  0
   24.2584   42.1592  -18.8211 C   0  0  0
   24.0278   42.9160  -17.6759 C   0  0  0
   21.2112   44.5867  -13.3087 H   0  0  0
   19.6803   44.8394  -14.0374 H   0  0  0
   20.7970   42.8226  -14.9869 H   0  0  0
   20.4087   44.0229  -16.1850 H   0  0  0
   20.7091   42.2409  -17.2688 H   0  0  0
   21.1280   40.9189  -19.2987 H   0  0  0
   23.6898   42.6313  -21.8875 H   0  0  0
   22.0209   39.8802  -23.5256 H   0  0  0
   22.3128   39.3341  -25.9133 H   0  0  0
   23.9885   40.5378  -27.2670 H   0  0  0
   25.3850   42.2780  -26.2491 H   0  0  0
   25.3555   43.0490  -22.6593 H   0  0  0
   27.2542   44.4192  -22.4926 H   0  0  0
   28.6358   46.2137  -23.4713 H   0  0  0
   28.2267   46.9703  -25.7873 H   0  0  0
   26.4211   45.9499  -27.1246 H   0  0  0
   25.0244   44.1741  -26.1575 H   0  0  0
   25.2462   42.1308  -19.2609 H   0  0  0
   24.8391   43.4707  -17.2281 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  2
 16 21  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 40  1
 20 21  2
 20 41  1
 21 22  1
 22 23  1
 22 42  1
 23 24  2
 23 28  1
 24 25  1
 24 43  1
 25 26  2
 25 44  1
 26 27  1
 26 45  1
 27 28  2
 27 46  1
 28 47  1
 29 30  2
 29 48  1
 30 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.74

> <r_i_docking_score>
-1.601

> <L>
0

> <Code>
Z1493175618

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2NC2=CC=CC=C2)C=C1

> <O>
67

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltOSF1jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0054

> <i_m_Source_File_Index>
16

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0049

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.251829

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
21

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.053371

> <r_i_glide_ligand_efficiency_sa>
-0.165837

> <r_i_glide_ligand_efficiency_ln>
-0.363796

> <r_i_glide_gscore>
-1.601139

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.261319

> <r_i_glide_hbond>
-0.560545

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
2.121483

> <r_i_glide_evdw>
-27.467236

> <r_i_glide_ecoul>
-10.115841

> <r_i_glide_erotb>
0.994736

> <r_i_glide_esite>
-0.004756

> <r_i_glide_emodel>
-30.319416

> <r_i_glide_energy>
-37.583076

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
9.368742

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
244

> <i_i_glide_posenum>
968

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.407522

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 49 51  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.6392  -15.8808 O   0  0  0
   21.1379   46.2367  -14.6976 C   0  0  0
   21.2097   46.9558  -13.6748 O   0  5  0
   20.9432   44.7229  -14.4745 C   0  0  0
   21.3011   43.8281  -15.6969 C   0  0  0
   22.7985   43.8060  -16.0657 C   0  0  0
   23.6112   44.4305  -15.3787 O   0  0  0
   23.1832   43.0010  -17.2750 C   0  0  0
   22.2183   42.2813  -18.0032 C   0  0  0
   22.6014   41.5427  -19.1196 C   0  0  0
   23.9413   41.5192  -19.5082 C   0  0  0
   24.4420   40.5666  -20.9305 S   0  0  0
   23.2919   39.7850  -21.4017 O   0  0  0
   25.1867   41.4609  -21.8255 O   0  0  0
   25.5898   39.4243  -20.2351 N   0  0  0
   26.2836   38.4963  -21.0228 C   0  0  0
   27.1199   38.9422  -22.0501 C   0  0  0
   27.8304   38.0267  -22.8235 C   0  0  0
   27.7073   36.6610  -22.5803 C   0  0  0
   26.8767   36.2020  -21.5568 C   0  0  0
   26.1610   37.1176  -20.7619 C   0  0  0
   25.2809   36.6828  -19.7283 N   0  0  0
   25.2400   35.4345  -19.0615 C   0  0  0
   24.0832   35.0894  -18.3602 C   0  0  0
   24.0118   33.8803  -17.6742 C   0  0  0
   25.1003   33.0167  -17.6731 C   0  0  0
   26.2655   33.3574  -18.3558 C   0  0  0
   26.3407   34.5615  -19.0506 C   0  0  0
   24.9009   42.2269  -18.7896 C   0  0  0
   24.5262   42.9660  -17.6750 C   0  0  0
   21.5061   44.3938  -13.6009 H   0  0  0
   19.9024   44.5701  -14.2092 H   0  0  0
   21.0104   42.8018  -15.4699 H   0  0  0
   20.7060   44.1325  -16.5587 H   0  0  0
   21.1803   42.2960  -17.7061 H   0  0  0
   21.8624   40.9892  -19.6803 H   0  0  0
   25.2437   39.0244  -19.3777 H   0  0  0
   27.2208   39.9995  -22.2441 H   0  0  0
   28.4737   38.3787  -23.6167 H   0  0  0
   28.2507   35.9542  -23.1910 H   0  0  0
   26.7683   35.1435  -21.4064 H   0  0  0
   24.5640   37.3396  -19.4652 H   0  0  0
   23.2382   35.7605  -18.3560 H   0  0  0
   23.1128   33.6151  -17.1380 H   0  0  0
   25.0446   32.0816  -17.1352 H   0  0  0
   27.1140   32.6908  -18.3400 H   0  0  0
   27.2577   34.8247  -19.5443 H   0  0  0
   25.9376   42.1997  -19.0961 H   0  0  0
   25.2764   43.5123  -17.1177 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  2
 16 21  1
 17 18  1
 17 38  1
 18 19  2
 18 39  1
 19 20  1
 19 40  1
 20 21  2
 20 41  1
 21 22  1
 22 23  1
 22 42  1
 23 24  2
 23 28  1
 24 25  1
 24 43  1
 25 26  2
 25 44  1
 26 27  1
 26 45  1
 27 28  2
 27 46  1
 28 47  1
 29 30  2
 29 48  1
 30 49  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.75

> <r_i_docking_score>
-0.9062

> <L>
0

> <Code>
Z1493175618

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC=CC=C2NC2=CC=CC=C2)C=C1

> <O>
68

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1jMltjSF1bY0hdW2NIXVtjSF1jMltOSF1jM1tjSF1bY0hdW2NIXVtjSF1bY0hdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0054

> <i_m_Source_File_Index>
16

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0049

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
34.251829

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
21

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.030206

> <r_i_glide_ligand_efficiency_sa>
-0.093858

> <r_i_glide_ligand_efficiency_ln>
-0.205897

> <r_i_glide_gscore>
-0.906192

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.152288

> <r_i_glide_hbond>
-0.571498

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
2.924255

> <r_i_glide_evdw>
-26.323097

> <r_i_glide_ecoul>
-11.718628

> <r_i_glide_erotb>
0.994736

> <r_i_glide_esite>
-0.027449

> <r_i_glide_emodel>
-26.724368

> <r_i_glide_energy>
-38.041725

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
8.516982

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
742

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.55014

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   21.7233   37.8797  -20.6542 C   0  0  0
   23.2364   37.5426  -20.6335 C   0  0  1
   24.0623   38.6818  -20.1299 N   0  0  0
   24.0445   40.2989  -20.8284 S   0  0  0
   22.9494   40.4047  -21.7934 O   0  0  0
   25.4196   40.6351  -21.2244 O   0  0  0
   23.6219   41.3447  -19.4315 C   0  0  0
   22.3164   41.3576  -18.9490 C   0  0  0
   21.9885   42.1622  -17.8594 C   0  0  0
   22.9713   42.9579  -17.2525 C   0  0  0
   22.6438   43.8329  -16.0782 C   0  0  0
   23.4686   44.5558  -15.5038 O   0  0  0
   21.1759   43.7921  -15.5919 C   0  0  0
   20.8579   44.7156  -14.3823 C   0  0  0
   21.0869   46.2170  -14.6613 C   0  0  0
   21.1331   46.5782  -15.8507 O   0  0  0
   21.2099   46.9613  -13.6729 O   0  5  0
   24.2874   42.9322  -17.7441 C   0  0  0
   24.6074   42.1272  -18.8296 C   0  0  0
   23.5407   36.2257  -19.8460 C   0  0  0
   24.4689   36.2182  -18.7937 C   0  0  0
   24.7183   35.0425  -18.0955 C   0  0  0
   24.0574   33.8733  -18.4432 C   0  0  0
   23.1339   33.8720  -19.4836 C   0  0  0
   22.8757   35.0411  -20.1887 C   0  0  0
   21.1102   37.0000  -20.8770 H   0  0  0
   21.3721   38.2639  -19.6936 H   0  0  0
   21.4809   38.6071  -21.4180 H   0  0  0
   23.5767   37.3405  -21.6552 H   0  0  0
   24.1372   38.6934  -19.1128 H   0  0  0
   21.5503   40.7481  -19.4168 H   0  0  0
   20.9727   42.1625  -17.4872 H   0  0  0
   20.9277   42.7600  -15.3277 H   0  0  0
   20.5265   44.0602  -16.4333 H   0  0  0
   21.4170   44.3911  -13.5110 H   0  0  0
   19.8172   44.5822  -14.1107 H   0  0  0
   25.0503   43.5305  -17.2766 H   0  0  0
   25.6275   42.1051  -19.2034 H   0  0  0
   25.0003   37.1207  -18.5144 H   0  0  0
   25.4368   35.0347  -17.2774 H   0  0  0
   24.2550   32.9554  -17.8969 H   0  0  0
   22.6167   32.9543  -19.7467 H   0  0  0
   22.1589   35.0400  -21.0030 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.25

> <r_i_docking_score>
-4.774

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
48

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BASF0oW0NIM10pW05IXVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.100327

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
14

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.19098

> <r_i_glide_ligand_efficiency_sa>
-0.558428

> <r_i_glide_ligand_efficiency_ln>
-1.131698

> <r_i_glide_gscore>
-4.774492

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.330213

> <r_i_glide_hbond>
-0.53847

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.650406

> <r_i_glide_evdw>
-27.260227

> <r_i_glide_ecoul>
-12.794857

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.006716

> <r_i_glide_emodel>
-51.668141

> <r_i_glide_energy>
-40.055084

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
8.196097

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
973

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.529455

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   25.3044   42.3343  -22.8408 C   0  0  0
   23.7902   42.5670  -22.6400 C   0  0  2
   23.0776   41.2997  -22.3054 N   0  0  0
   23.5090   40.2837  -20.9286 S   0  0  0
   24.9422   39.9761  -20.9776 O   0  0  0
   22.5157   39.2050  -20.8763 O   0  0  0
   23.2183   41.3213  -19.5010 C   0  0  0
   21.9398   41.3911  -18.9493 C   0  0  0
   21.7063   42.1956  -17.8407 C   0  0  0
   22.7586   42.9398  -17.2769 C   0  0  0
   22.5267   43.7947  -16.0724 C   0  0  0
   23.4171   44.4426  -15.5154 O   0  0  0
   21.0831   43.8398  -15.5345 C   0  0  0
   20.8190   44.8079  -14.3539 C   0  0  0
   21.1007   46.2924  -14.6555 C   0  0  0
   21.1994   46.6321  -15.8559 O   0  0  0
   21.2107   47.0531  -13.6743 O   0  5  0
   24.0435   42.8633  -17.8368 C   0  0  0
   24.2703   42.0548  -18.9496 C   0  0  0
   23.1705   43.3030  -23.8491 C   0  0  0
   23.6663   44.5575  -24.2224 C   0  0  0
   23.1116   45.2355  -25.3042 C   0  0  0
   22.0624   44.6669  -26.0193 C   0  0  0
   21.5621   43.4177  -25.6590 C   0  0  0
   22.1098   42.7329  -24.5762 C   0  0  0
   25.8196   43.2327  -23.1789 H   0  0  0
   25.8011   42.0513  -21.9153 H   0  0  0
   25.4916   41.5538  -23.5795 H   0  0  0
   23.6263   43.2352  -21.7914 H   0  0  0
   22.0701   41.3463  -22.4660 H   0  0  0
   21.1299   40.8204  -19.3832 H   0  0  0
   20.7136   42.2384  -17.4196 H   0  0  0
   20.8069   42.8310  -15.2329 H   0  0  0
   20.4149   44.1034  -16.3532 H   0  0  0
   21.3832   44.4823  -13.4819 H   0  0  0
   19.7743   44.7327  -14.0625 H   0  0  0
   24.8595   43.4264  -17.4037 H   0  0  0
   25.2602   41.9946  -19.3795 H   0  0  0
   24.4795   45.0038  -23.6704 H   0  0  0
   23.4969   46.2038  -25.5896 H   0  0  0
   21.6334   45.1969  -26.8589 H   0  0  0
   20.7494   42.9792  -26.2192 H   0  0  0
   21.7151   41.7666  -24.3042 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.27

> <r_i_docking_score>
-4.757

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
51

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BIXShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
12.924314

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
13

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.190281

> <r_i_glide_ligand_efficiency_sa>
-0.556384

> <r_i_glide_ligand_efficiency_ln>
-1.127556

> <r_i_glide_gscore>
-4.757018

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.33109

> <r_i_glide_hbond>
-0.5265

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.038295

> <r_i_glide_evdw>
-24.179873

> <r_i_glide_ecoul>
-11.212359

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.003839

> <r_i_glide_emodel>
-51.852325

> <r_i_glide_energy>
-35.392232

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.271934

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
4

> <i_i_glide_posenum>
673

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.454939

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   25.8962   41.9760  -22.8005 C   0  0  0
   24.4793   42.5322  -22.5234 C   0  0  2
   23.5147   41.4090  -22.3410 N   0  0  0
   23.5529   40.2989  -20.9679 S   0  0  0
   24.9024   39.7438  -20.8317 O   0  0  0
   22.3986   39.4062  -21.1222 O   0  0  0
   23.2465   41.3099  -19.5229 C   0  0  0
   21.9600   41.3791  -18.9873 C   0  0  0
   21.7143   42.1676  -17.8671 C   0  0  0
   22.7650   42.8958  -17.2772 C   0  0  0
   22.5239   43.7570  -16.0745 C   0  0  0
   23.4124   44.3921  -15.5016 O   0  0  0
   21.0734   43.8143  -15.5573 C   0  0  0
   20.8115   44.7812  -14.3708 C   0  0  0
   21.1022   46.2659  -14.6623 C   0  0  0
   21.2094   46.6105  -15.8586 O   0  0  0
   21.2112   47.0213  -13.6748 O   0  5  0
   24.0561   42.8178  -17.8202 C   0  0  0
   24.2928   42.0220  -18.9420 C   0  0  0
   23.9743   43.5460  -23.5865 C   0  0  0
   24.8906   44.3137  -24.3252 C   0  0  0
   24.4330   45.2250  -25.2738 C   0  0  0
   23.0678   45.3813  -25.4895 C   0  0  0
   22.1476   44.6322  -24.7568 C   0  0  0
   22.5950   43.7173  -23.8052 C   0  0  0
   26.6500   42.7572  -22.8334 H   0  0  0
   26.2462   41.3025  -22.0223 H   0  0  0
   25.9211   41.4363  -23.7490 H   0  0  0
   24.4895   43.0888  -21.5848 H   0  0  0
   22.5744   41.6125  -22.6740 H   0  0  0
   21.1514   40.8203  -19.4426 H   0  0  0
   20.7140   42.2134  -17.4633 H   0  0  0
   20.7901   42.8044  -15.2570 H   0  0  0
   20.4107   44.0946  -16.3784 H   0  0  0
   21.3662   44.4501  -13.4948 H   0  0  0
   19.7694   44.7044  -14.0710 H   0  0  0
   24.8725   43.3714  -17.3743 H   0  0  0
   25.2874   41.9625  -19.3604 H   0  0  0
   25.9473   44.2037  -24.1641 H   0  0  0
   25.1380   45.8118  -25.8420 H   0  0  0
   22.7196   46.0922  -26.2249 H   0  0  0
   21.0889   44.7608  -24.9294 H   0  0  0
   21.8790   43.1433  -23.2398 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.28

> <r_i_docking_score>
-4.741

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
52

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BIXShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
12.924314

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
13

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.189627

> <r_i_glide_ligand_efficiency_sa>
-0.554473

> <r_i_glide_ligand_efficiency_ln>
-1.123682

> <r_i_glide_gscore>
-4.740676

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.315537

> <r_i_glide_hbond>
-0.525692

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.023039

> <r_i_glide_evdw>
-25.486938

> <r_i_glide_ecoul>
-10.87599

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.004216

> <r_i_glide_emodel>
-52.402746

> <r_i_glide_energy>
-36.362928

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
0.949669

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
4

> <i_i_glide_posenum>
674

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.481492

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   21.4615   41.2494  -23.0944 C   0  0  0
   22.5521   42.1826  -22.5302 C   0  0  1
   23.7596   41.4160  -22.1207 N   0  0  0
   23.7289   40.3032  -20.7542 S   0  0  0
   25.0999   39.8151  -20.5763 O   0  0  0
   22.6156   39.3620  -20.9190 O   0  0  0
   23.3650   41.3427  -19.3442 C   0  0  0
   24.3727   42.1324  -18.7930 C   0  0  0
   24.0958   42.9449  -17.6987 C   0  0  0
   22.8057   42.9697  -17.1534 C   0  0  0
   22.5226   43.8496  -15.9690 C   0  0  0
   23.3794   44.5505  -15.4197 O   0  0  0
   21.0702   43.8535  -15.4473 C   0  0  0
   20.7414   44.8725  -14.3204 C   0  0  0
   21.0806   46.3408  -14.6439 C   0  0  0
   21.2019   46.6548  -15.8508 O   0  0  0
   21.2109   47.1133  -13.6746 O   0  5  0
   21.7938   42.1696  -17.7139 C   0  0  0
   22.0776   41.3589  -18.8079 C   0  0  0
   22.8660   43.3076  -23.5346 C   0  0  0
   24.0922   43.3394  -24.2190 C   0  0  0
   24.3581   44.3659  -25.1215 C   0  0  0
   23.4073   45.3586  -25.3478 C   0  0  0
   22.1882   45.3297  -24.6752 C   0  0  0
   21.9161   44.3070  -23.7697 C   0  0  0
   20.6068   41.8125  -23.4696 H   0  0  0
   21.8430   40.6480  -23.9204 H   0  0  0
   21.0648   40.5742  -22.3397 H   0  0  0
   22.1845   42.6849  -21.6329 H   0  0  0
   24.6288   41.9508  -22.1769 H   0  0  0
   25.3685   42.1127  -19.2129 H   0  0  0
   24.8804   43.5534  -17.2714 H   0  0  0
   20.8206   42.8490  -15.1062 H   0  0  0
   20.4123   44.0646  -16.2896 H   0  0  0
   21.2140   44.5654  -13.3895 H   0  0  0
   19.6795   44.8319  -14.0916 H   0  0  0
   20.7964   42.1754  -17.3025 H   0  0  0
   21.3010   40.7430  -19.2393 H   0  0  0
   24.8322   42.5716  -24.0513 H   0  0  0
   25.3014   44.3929  -25.6475 H   0  0  0
   23.6162   46.1555  -26.0492 H   0  0  0
   21.4550   46.1023  -24.8544 H   0  0  0
   20.9707   44.2885  -23.2476 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.32

> <r_i_docking_score>
-4.708

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
49

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BASF0oW0NIM10pW05IXVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.100327

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
14

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.188305

> <r_i_glide_ligand_efficiency_sa>
-0.550607

> <r_i_glide_ligand_efficiency_ln>
-1.115847

> <r_i_glide_gscore>
-4.707622

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.297933

> <r_i_glide_hbond>
-0.535304

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.934578

> <r_i_glide_evdw>
-24.816467

> <r_i_glide_ecoul>
-11.520682

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.004435

> <r_i_glide_emodel>
-50.275629

> <r_i_glide_energy>
-36.33715

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.376332

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
887

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.4132

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   26.9261   37.1587  -18.9513 C   0  0  0
   26.2897   38.3507  -19.6982 C   0  0  1
   24.8459   38.4198  -19.3553 N   0  0  0
   23.7403   39.4374  -20.2779 S   0  0  0
   22.5254   38.6442  -20.4953 O   0  0  0
   24.4688   40.0310  -21.4052 O   0  0  0
   23.3194   40.7599  -19.1428 C   0  0  0
   22.0377   40.8144  -18.5862 C   0  0  0
   21.7216   41.8191  -17.6724 C   0  0  0
   22.6951   42.7651  -17.3086 C   0  0  0
   22.3975   43.8321  -16.2939 C   0  0  0
   23.2129   44.6799  -15.9463 O   0  0  0
   21.0001   43.8029  -15.6477 C   0  0  0
   20.8168   44.7247  -14.4025 C   0  0  0
   21.0039   46.2339  -14.6705 C   0  0  0
   20.9371   46.6218  -15.8591 O   0  0  0
   21.2064   46.9629  -13.6754 O   0  5  0
   23.9690   42.7130  -17.8948 C   0  0  0
   24.2775   41.7124  -18.8091 C   0  0  0
   27.0359   39.6548  -19.4218 C   0  0  0
   27.2917   40.0553  -18.1057 C   0  0  0
   27.9833   41.2392  -17.8602 C   0  0  0
   28.4145   42.0283  -18.9248 C   0  0  0
   28.1573   41.6363  -20.2363 C   0  0  0
   27.4708   40.4489  -20.4852 C   0  0  0
   27.9916   37.0792  -19.1799 H   0  0  0
   26.8354   37.2661  -17.8725 H   0  0  0
   26.4653   36.2135  -19.2292 H   0  0  0
   26.3503   38.1283  -20.7634 H   0  0  0
   24.4440   37.5210  -19.0767 H   0  0  0
   21.2988   40.0772  -18.8527 H   0  0  0
   20.7351   41.8543  -17.2398 H   0  0  0
   20.7993   42.7772  -15.3267 H   0  0  0
   20.2693   44.0565  -16.4117 H   0  0  0
   21.4953   44.4065  -13.6133 H   0  0  0
   19.8217   44.5883  -13.9916 H   0  0  0
   24.7211   43.4431  -17.6237 H   0  0  0
   25.2598   41.6719  -19.2536 H   0  0  0
   26.9591   39.4480  -17.2752 H   0  0  0
   28.1857   41.5461  -16.8424 H   0  0  0
   28.9505   42.9452  -18.7311 H   0  0  0
   28.4924   42.2470  -21.0595 H   0  0  0
   27.2755   40.1413  -21.5033 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.34

> <r_i_docking_score>
-4.652

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
50

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BASF0oW0NIM10pW05IXVMoPU8pKD1PKWMyW2NIXVtjSF1jKFtjSF1bY0hdMilDKD1PKVtDSDJdW0NIMl1DKD1PKVtPSF0=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.100327

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-2

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
14

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.186078

> <r_i_glide_ligand_efficiency_sa>
-0.544096

> <r_i_glide_ligand_efficiency_ln>
-1.102653

> <r_i_glide_gscore>
-4.651954

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.18385

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.876975

> <r_i_glide_evdw>
-25.090195

> <r_i_glide_ecoul>
-12.479865

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.018193

> <r_i_glide_emodel>
-50.315361

> <r_i_glide_energy>
-37.57006

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
5.592184

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
111

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.549179

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  1  0  0  0  0  0999 V2000
   21.1161   42.2312  -22.0197 C   0  0  0
   22.2599   41.9256  -23.0105 C   0  0  2
   23.4928   41.4499  -22.3229 N   0  0  0
   23.5011   40.3297  -20.9619 S   0  0  0
   24.8702   39.8171  -20.8440 O   0  0  0
   22.3699   39.4073  -21.1164 O   0  0  0
   23.2112   41.3420  -19.5155 C   0  0  0
   21.9651   41.3142  -18.8905 C   0  0  0
   21.7341   42.1107  -17.7747 C   0  0  0
   22.7560   42.9421  -17.2777 C   0  0  0
   22.5178   43.8120  -16.0785 C   0  0  0
   23.3753   44.5503  -15.5857 O   0  0  0
   21.1059   43.7556  -15.4700 C   0  0  0
   20.8174   44.7292  -14.2974 C   0  0  0
   20.9983   46.2208  -14.6336 C   0  0  0
   20.9243   46.5574  -15.8408 O   0  0  0
   21.2091   46.9897  -13.6745 O   0  5  0
   24.0091   42.9566  -17.9093 C   0  0  0
   24.2338   42.1565  -19.0275 C   0  0  0
   22.5078   43.1268  -23.9424 C   0  0  0
   21.5270   43.4966  -24.8709 C   0  0  0
   21.7362   44.5872  -25.7122 C   0  0  0
   22.9242   45.3099  -25.6336 C   0  0  0
   23.9080   44.9467  -24.7163 C   0  0  0
   23.7044   43.8585  -23.8678 C   0  0  0
   20.2378   42.6344  -22.5249 H   0  0  0
   20.7785   41.3414  -21.4940 H   0  0  0
   21.4257   42.9592  -21.2739 H   0  0  0
   21.9578   41.1071  -23.6669 H   0  0  0
   24.3683   41.5319  -22.8435 H   0  0  0
   21.1779   40.6784  -19.2730 H   0  0  0
   20.7656   42.0834  -17.2978 H   0  0  0
   20.9147   42.7352  -15.1377 H   0  0  0
   20.4005   43.9558  -16.2744 H   0  0  0
   21.4221   44.4534  -13.4338 H   0  0  0
   19.7915   44.5913  -13.9683 H   0  0  0
   24.8020   43.5879  -17.5321 H   0  0  0
   25.1971   42.1696  -19.5178 H   0  0  0
   20.6053   42.9361  -24.9373 H   0  0  0
   20.9770   44.8714  -26.4258 H   0  0  0
   23.0828   46.1553  -26.2903 H   0  0  0
   24.8271   45.5123  -24.6613 H   0  0  0
   24.4683   43.5863  -23.1548 H   0  0  0
  2  1  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 20  1
  2 29  1
  3  4  1
  3 30  1
  4  5  2
  4  6  2
  4  7  1
  7  8  2
  7 19  1
  8  9  1
  8 31  1
  9 10  2
  9 32  1
 10 11  1
 10 18  1
 11 12  2
 11 13  1
 13 14  1
 13 33  1
 13 34  1
 14 15  1
 14 35  1
 14 36  1
 15 16  2
 15 17  1
 18 19  2
 18 37  1
 19 38  1
 20 21  2
 20 25  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 24  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  17  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.35

> <r_i_docking_score>
-4.65

> <L>
0

> <Code>
Z1682075472

> <SMILES>
CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
53

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0BIXShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
11

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
12.924314

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
13

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.186004

> <r_i_glide_ligand_efficiency_sa>
-0.543878

> <r_i_glide_ligand_efficiency_ln>
-1.102211

> <r_i_glide_gscore>
-4.650092

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.287012

> <r_i_glide_hbond>
-0.49314

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.017206

> <r_i_glide_evdw>
-24.660732

> <r_i_glide_ecoul>
-10.920594

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.015162

> <r_i_glide_emodel>
-50.54176

> <r_i_glide_energy>
-35.581326

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.279386

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
467

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.52543

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   21.7940   41.5817  -22.4696 C   0  0  0
   23.2285   41.3260  -22.1973 N   0  0  0
   24.1519   42.4680  -22.4255 C   0  0  0
   24.1306   42.9992  -23.8520 C   0  0  0
   24.4959   42.1692  -24.9150 C   0  0  0
   24.4814   42.6626  -26.2187 C   0  0  0
   24.1033   43.9846  -26.4591 C   0  0  0
   23.7389   44.8129  -25.3993 C   0  0  0
   23.7512   44.3198  -24.0968 C   0  0  0
   23.6068   40.2955  -20.8041 S   0  0  0
   25.0487   40.0207  -20.8162 O   0  0  0
   22.6378   39.1923  -20.7655 O   0  0  0
   23.2795   41.3344  -19.3816 C   0  0  0
   22.0039   41.3546  -18.8206 C   0  0  0
   21.7438   42.1627  -17.7189 C   0  0  0
   22.7679   42.9573  -17.1746 C   0  0  0
   22.5074   43.8287  -15.9799 C   0  0  0
   23.3718   44.5241  -15.4405 O   0  0  0
   21.0647   43.8281  -15.4343 C   0  0  0
   20.7340   44.8425  -14.3043 C   0  0  0
   21.0454   46.3124  -14.6398 C   0  0  0
   21.1123   46.6278  -15.8513 O   0  0  0
   21.2103   47.0850  -13.6748 O   0  5  0
   24.0477   42.9309  -17.7446 C   0  0  0
   24.3019   42.1195  -18.8472 C   0  0  0
   21.6589   41.9220  -23.4963 H   0  0  0
   21.2196   40.6663  -22.3320 H   0  0  0
   21.4126   42.3296  -21.7751 H   0  0  0
   23.8678   43.2651  -21.7380 H   0  0  0
   25.1683   42.1816  -22.1540 H   0  0  0
   24.7902   41.1463  -24.7285 H   0  0  0
   24.7640   42.0217  -27.0434 H   0  0  0
   24.0926   44.3693  -27.4703 H   0  0  0
   23.4471   45.8374  -25.5879 H   0  0  0
   23.4679   44.9603  -23.2764 H   0  0  0
   21.2165   40.7435  -19.2395 H   0  0  0
   20.7537   42.1713  -17.2892 H   0  0  0
   20.8121   42.8214  -15.1037 H   0  0  0
   20.4115   44.0452  -16.2759 H   0  0  0
   21.2146   44.5549  -13.3714 H   0  0  0
   19.6732   44.7894  -14.0749 H   0  0  0
   24.8422   43.5361  -17.3298 H   0  0  0
   25.2884   42.0996  -19.2869 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 10  1
  3  4  1
  3 29  1
  3 30  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.17

> <r_i_docking_score>
-4.903

> <L>
0

> <Code>
Z1682076596

> <SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
43

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0gyXU4oW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
12

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.283459

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
15

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.196106

> <r_i_glide_ligand_efficiency_sa>
-0.573416

> <r_i_glide_ligand_efficiency_ln>
-1.162072

> <r_i_glide_gscore>
-4.902939

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.345507

> <r_i_glide_hbond>
-0.53019

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.115231

> <r_i_glide_evdw>
-23.671888

> <r_i_glide_ecoul>
-11.690904

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.008334

> <r_i_glide_emodel>
-52.769075

> <r_i_glide_energy>
-35.362792

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.138368

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
78

> <i_i_glide_posenum>
585

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.437397

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   22.1596   41.9765  -22.6174 C   0  0  0
   23.5449   41.5527  -22.3098 N   0  0  0
   24.5841   42.6120  -22.4080 C   0  0  0
   24.6714   43.2919  -23.7685 C   0  0  0
   25.6165   42.8620  -24.7050 C   0  0  0
   25.7034   43.4942  -25.9448 C   0  0  0
   24.8507   44.5568  -26.2481 C   0  0  0
   23.9067   44.9860  -25.3160 C   0  0  0
   23.8136   44.3570  -24.0764 C   0  0  0
   23.7465   40.4201  -20.9708 S   0  0  0
   25.1601   40.0357  -20.9093 O   0  0  0
   22.7029   39.3917  -21.0797 O   0  0  0
   23.3956   41.4013  -19.5144 C   0  0  0
   22.1017   41.4312  -18.9928 C   0  0  0
   21.8242   42.1940  -17.8620 C   0  0  0
   22.8519   42.9323  -17.2475 C   0  0  0
   22.5758   43.7602  -16.0212 C   0  0  0
   23.4440   44.4167  -15.4301 O   0  0  0
   21.1212   43.7685  -15.5107 C   0  0  0
   20.8149   44.7497  -14.3431 C   0  0  0
   21.1003   46.2299  -14.6527 C   0  0  0
   21.2085   46.5587  -15.8554 O   0  0  0
   21.2114   46.9958  -13.6749 O   0  5  0
   24.1502   42.8999  -17.7747 C   0  0  0
   24.4189   42.1283  -18.9070 C   0  0  0
   22.1006   42.3382  -23.6431 H   0  0  0
   21.4801   41.1289  -22.4956 H   0  0  0
   21.8442   42.7616  -21.9275 H   0  0  0
   24.3532   43.3579  -21.6476 H   0  0  0
   25.5512   42.1939  -22.1382 H   0  0  0
   26.2803   42.0419  -24.4686 H   0  0  0
   26.4355   43.1639  -26.6733 H   0  0  0
   24.9252   45.0513  -27.2074 H   0  0  0
   23.2490   45.8124  -25.5580 H   0  0  0
   23.0806   44.6826  -23.3565 H   0  0  0
   21.3124   40.8614  -19.4633 H   0  0  0
   20.8197   42.2097  -17.4670 H   0  0  0
   20.8779   42.7584  -15.1866 H   0  0  0
   20.4532   43.9979  -16.3404 H   0  0  0
   21.3685   44.4634  -13.4530 H   0  0  0
   19.7695   44.6714  -14.0793 H   0  0  0
   24.9471   43.4589  -17.3052 H   0  0  0
   25.4236   42.0974  -19.3121 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 10  1
  3  4  1
  3 29  1
  3 30  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.23

> <r_i_docking_score>
-4.792

> <L>
0

> <Code>
Z1682076596

> <SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
44

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0gyXU4oW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
12

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.283459

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
15

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.191661

> <r_i_glide_ligand_efficiency_sa>
-0.560419

> <r_i_glide_ligand_efficiency_ln>
-1.135733

> <r_i_glide_gscore>
-4.791817

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.266123

> <r_i_glide_hbond>
-0.544486

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.062618

> <r_i_glide_evdw>
-23.868792

> <r_i_glide_ecoul>
-11.687607

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.005563

> <r_i_glide_emodel>
-51.991517

> <r_i_glide_energy>
-35.556398

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.2489

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
147

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.502092

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   26.2224   38.8938  -19.4481 C   0  0  0
   24.8101   38.8102  -19.8856 N   0  0  0
   23.8943   38.0257  -19.0214 C   0  0  0
   24.0601   36.5187  -19.1467 C   0  0  0
   25.0053   35.8506  -18.3646 C   0  0  0
   25.1457   34.4695  -18.4717 C   0  0  0
   24.3440   33.7551  -19.3604 C   0  0  0
   23.4029   34.4196  -20.1451 C   0  0  0
   23.2604   35.8013  -20.0393 C   0  0  0
   24.1026   40.2275  -20.6907 S   0  0  0
   22.8642   39.7975  -21.3517 O   0  0  0
   25.1572   40.9075  -21.4523 O   0  0  0
   23.6313   41.3087  -19.3406 C   0  0  0
   22.3131   41.3103  -18.8817 C   0  0  0
   21.9498   42.1336  -17.8199 C   0  0  0
   22.9120   42.9580  -17.2132 C   0  0  0
   22.5510   43.8324  -16.0460 C   0  0  0
   23.3626   44.5567  -15.4654 O   0  0  0
   21.0822   43.7837  -15.5720 C   0  0  0
   20.7321   44.7166  -14.3746 C   0  0  0
   20.9332   46.2171  -14.6603 C   0  0  0
   20.8730   46.5886  -15.8553 O   0  0  0
   21.1447   46.9575  -13.6747 O   0  5  0
   24.2319   42.9551  -17.6875 C   0  0  0
   24.5885   42.1306  -18.7494 C   0  0  0
   26.6484   37.8958  -19.3486 H   0  0  0
   26.8098   39.4380  -20.1869 H   0  0  0
   26.2912   39.4274  -18.4994 H   0  0  0
   24.0337   38.3439  -17.9869 H   0  0  0
   22.8683   38.2909  -19.2763 H   0  0  0
   25.6279   36.4028  -17.6745 H   0  0  0
   25.8760   33.9527  -17.8650 H   0  0  0
   24.4530   32.6829  -19.4422 H   0  0  0
   22.7843   33.8628  -20.8338 H   0  0  0
   22.5297   36.3165  -20.6462 H   0  0  0
   21.5762   40.6690  -19.3434 H   0  0  0
   20.9314   42.1234  -17.4646 H   0  0  0
   20.8618   42.7563  -15.2829 H   0  0  0
   20.4232   44.0145  -16.4092 H   0  0  0
   21.2986   44.4180  -13.4929 H   0  0  0
   19.6898   44.5766  -14.0878 H   0  0  0
   24.9790   43.5840  -17.2232 H   0  0  0
   25.6077   42.1219  -19.1086 H   0  0  0
  1  2  1
  1 26  1
  1 27  1
  1 28  1
  2  3  1
  2 10  1
  3  4  1
  3 29  1
  3 30  1
  4  5  2
  4  9  1
  5  6  1
  5 31  1
  6  7  2
  6 32  1
  7  8  1
  7 33  1
  8  9  2
  8 34  1
  9 35  1
 10 11  2
 10 12  2
 10 13  1
 13 14  2
 13 25  1
 14 15  1
 14 36  1
 15 16  2
 15 37  1
 16 17  1
 16 24  1
 17 18  2
 17 19  1
 19 20  1
 19 38  1
 19 39  1
 20 21  1
 20 40  1
 20 41  1
 21 22  2
 21 23  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1  23  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.9

> <r_i_docking_score>
-5.084

> <L>
0

> <Code>
Z1682076596

> <SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1

> <O>
42

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0gyXU4oW0NIM10pUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
0.9999

> <r_epik_Ionization_Penalty>
  0.0005

> <i_m_Source_File_Index>
12

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0003

> <r_epik_Charging_Adjusted_Penalty>
0.000857

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.283459

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
15

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.203352

> <r_i_glide_ligand_efficiency_sa>
-0.594604

> <r_i_glide_ligand_efficiency_ln>
-1.20501

> <r_i_glide_gscore>
-5.084089

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.203513

> <r_i_glide_hbond>
-0.514271

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.053872

> <r_i_glide_evdw>
-27.508104

> <r_i_glide_ecoul>
-13.002082

> <r_i_glide_erotb>
1.033553

> <r_i_glide_esite>
-0.020268

> <r_i_glide_emodel>
-57.781016

> <r_i_glide_energy>
-40.510186

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.538709

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
277

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.0003

> <r_i_glide_rmsd>
0.575192

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.6607  -15.8643 O   0  0  0
   21.1017   46.3062  -14.6687 C   0  0  0
   21.2090   47.0523  -13.6750 O   0  5  0
   20.8140   44.8180  -14.3930 C   0  0  0
   21.0314   43.8777  -15.6089 C   0  0  0
   22.4759   43.7591  -16.1346 C   0  0  0
   23.3819   44.4089  -15.6072 O   0  0  0
   22.6912   42.8227  -17.2846 C   0  0  0
   21.6155   42.0998  -17.8293 C   0  0  0
   21.8342   41.2213  -18.8883 C   0  0  0
   23.1200   41.0665  -19.4081 C   0  0  0
   23.3904   39.9337  -20.7675 S   0  0  0
   22.2854   40.1333  -21.7125 O   0  0  0
   24.7831   40.0714  -21.2106 O   0  0  0
   23.1792   38.3268  -20.0929 N   0  0  0
   24.3748   37.5986  -19.6113 C   0  0  0
   24.0867   36.1411  -19.2616 C   0  0  0
   23.1406   35.4053  -19.9898 C   0  0  0
   22.8976   34.0723  -19.6640 C   0  0  0
   23.5939   33.4708  -18.6182 C   0  0  0
   24.5398   34.1979  -17.8969 C   0  0  0
   24.7884   35.5305  -18.2172 C   0  0  0
   24.1912   41.7827  -18.8765 C   0  0  0
   23.9784   42.6609  -17.8149 C   0  0  0
   21.4116   44.4683  -13.5526 H   0  0  0
   19.7813   44.7428  -14.0547 H   0  0  0
   20.7036   42.8786  -15.3206 H   0  0  0
   20.3918   44.1951  -16.4250 H   0  0  0
   20.6191   42.2095  -17.4325 H   0  0  0
   21.0074   40.6625  -19.3058 H   0  0  0
   22.5738   37.7590  -20.6891 H   0  0  0
   25.1637   37.6356  -20.3615 H   0  0  0
   24.7101   38.0959  -18.7006 H   0  0  0
   22.6016   35.8659  -20.8049 H   0  0  0
   22.1699   33.5041  -20.2259 H   0  0  0
   23.4012   32.4368  -18.3687 H   0  0  0
   25.0823   33.7248  -17.0874 H   0  0  0
   25.5275   36.0900  -17.6571 H   0  0  0
   25.1873   41.6580  -19.2841 H   0  0  0
   24.8099   43.2135  -17.4016 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  1
 16 32  1
 16 33  1
 17 18  2
 17 22  1
 18 19  1
 18 34  1
 19 20  2
 19 35  1
 20 21  1
 20 36  1
 21 22  2
 21 37  1
 22 38  1
 23 24  2
 23 39  1
 24 40  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,3,0,3,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  24 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  25 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  26 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 10,10,0,0,0,0,0,0;2,2,2,2,2,2,2,2,2,2,2
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  36 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  37 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  38 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  39 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  40 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.10

> <r_i_docking_score>
-5.082

> <L>
0

> <Code>
Z1682076884

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC2=CC=CC=C2)C=C1

> <O>
31

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
4

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
9.916798

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
6

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.211768

> <r_i_glide_ligand_efficiency_sa>
-0.610845

> <r_i_glide_ligand_efficiency_ln>
-1.21646

> <r_i_glide_gscore>
-5.082437

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.47002

> <r_i_glide_hbond>
-0.50366

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.96341

> <r_i_glide_evdw>
-28.380098

> <r_i_glide_ecoul>
-12.215652

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
-0.003194

> <r_i_glide_emodel>
-55.677934

> <r_i_glide_energy>
-40.595751

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.862401

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
61

> <i_i_glide_posenum>
376

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.461502

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.2116   46.6878  -15.8782 O   0  0  0
   21.1247   46.3049  -14.6834 C   0  0  0
   21.2089   47.0352  -13.6740 O   0  5  0
   20.8779   44.8113  -14.4301 C   0  0  0
   21.2694   43.8788  -15.6057 C   0  0  0
   22.7603   43.9022  -16.0106 C   0  0  0
   23.5771   44.5388  -15.3322 O   0  0  0
   23.1332   43.1162  -17.2417 C   0  0  0
   24.4658   43.1038  -17.6766 C   0  0  0
   24.8256   42.3707  -18.8059 C   0  0  0
   23.8550   41.6543  -19.5071 C   0  0  0
   24.3237   40.7007  -20.9469 S   0  0  0
   23.1342   40.5588  -21.7949 O   0  0  0
   25.5671   41.2654  -21.4684 O   0  0  0
   24.6977   39.1171  -20.2767 N   0  0  0
   23.6044   38.3383  -19.6557 C   0  0  0
   23.9571   36.8777  -19.4104 C   0  0  0
   25.1608   36.5432  -18.7851 C   0  0  0
   25.4733   35.2089  -18.5464 C   0  0  0
   24.5821   34.2064  -18.9295 C   0  0  0
   23.3791   34.5384  -19.5523 C   0  0  0
   23.0680   35.8721  -19.7939 C   0  0  0
   22.5251   41.6645  -19.0819 C   0  0  0
   22.1632   42.3910  -17.9544 C   0  0  0
   21.3917   44.5065  -13.5133 H   0  0  0
   19.8188   44.6950  -14.2171 H   0  0  0
   21.0280   42.8517  -15.3235 H   0  0  0
   20.6521   44.1223  -16.4731 H   0  0  0
   25.2212   43.6597  -17.1361 H   0  0  0
   25.8542   42.3539  -19.1357 H   0  0  0
   25.6290   39.0137  -19.8668 H   0  0  0
   23.4139   38.7628  -18.6684 H   0  0  0
   22.6919   38.4646  -20.2456 H   0  0  0
   25.8537   37.3192  -18.4811 H   0  0  0
   26.4036   34.9482  -18.0661 H   0  0  0
   24.8210   33.1721  -18.7412 H   0  0  0
   22.6908   33.7614  -19.8462 H   0  0  0
   22.1351   36.1327  -20.2761 H   0  0  0
   21.7813   41.1015  -19.6249 H   0  0  0
   21.1314   42.3916  -17.6350 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  1
 16 32  1
 16 33  1
 17 18  2
 17 22  1
 18 19  1
 18 34  1
 19 20  2
 19 35  1
 20 21  1
 20 36  1
 21 22  2
 21 37  1
 22 38  1
 23 24  2
 23 39  1
 24 40  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.21

> <r_i_docking_score>
-4.828

> <L>
0

> <Code>
Z1682076884

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC2=CC=CC=C2)C=C1

> <O>
32

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
4

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
9.916798

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
6

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.201152

> <r_i_glide_ligand_efficiency_sa>
-0.580222

> <r_i_glide_ligand_efficiency_ln>
-1.155475

> <r_i_glide_gscore>
-4.827638

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-0.985981

> <r_i_glide_hbond>
-0.581074

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.060567

> <r_i_glide_evdw>
-23.555874

> <r_i_glide_ecoul>
-14.114107

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
-0.014306

> <r_i_glide_emodel>
-54.184321

> <r_i_glide_energy>
-37.669981

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.565891

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
101

> <i_i_glide_posenum>
916

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.475877

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 40 41  0  0  0  0  0  0  0  0999 V2000
   21.3273   46.6481  -15.8618 O   0  0  0
   21.1881   46.2907  -14.6700 C   0  0  0
   21.2103   47.0458  -13.6753 O   0  5  0
   20.9605   44.7965  -14.3928 C   0  0  0
   20.9251   43.8973  -15.6497 C   0  0  0
   22.2785   43.6132  -16.3315 C   0  0  0
   23.3131   44.1478  -15.9110 O   0  0  0
   22.2431   42.6743  -17.5059 C   0  0  0
   23.4349   42.3470  -18.1696 C   0  0  0
   23.4075   41.4879  -19.2668 C   0  0  0
   22.1888   40.9591  -19.7029 C   0  0  0
   22.1515   39.8726  -21.1268 S   0  0  0
   20.7922   39.9135  -21.6695 O   0  0  0
   23.3025   40.2006  -21.9716 O   0  0  0
   22.3920   38.2474  -20.4923 N   0  0  0
   23.7777   37.7822  -20.2731 C   0  0  0
   23.8442   36.3952  -19.6401 C   0  0  0
   23.0009   35.3695  -20.0873 C   0  0  0
   23.0800   34.1034  -19.5143 C   0  0  0
   24.0037   33.8554  -18.5000 C   0  0  0
   24.8492   34.8711  -18.0582 C   0  0  0
   24.7710   36.1396  -18.6263 C   0  0  0
   21.0020   41.2754  -19.0447 C   0  0  0
   21.0256   42.1305  -17.9483 C   0  0  0
   21.6917   44.4212  -13.6762 H   0  0  0
   19.9971   44.7287  -13.8884 H   0  0  0
   20.5084   42.9378  -15.3430 H   0  0  0
   20.2312   44.3128  -16.3809 H   0  0  0
   24.3755   42.7586  -17.8349 H   0  0  0
   24.3241   41.2378  -19.7800 H   0  0  0
   21.7444   37.5544  -20.8693 H   0  0  0
   24.2891   37.6994  -21.2335 H   0  0  0
   24.2836   38.5146  -19.6394 H   0  0  0
   22.2897   35.5606  -20.8790 H   0  0  0
   22.4288   33.3110  -19.8603 H   0  0  0
   24.0671   32.8710  -18.0567 H   0  0  0
   25.5698   34.6750  -17.2764 H   0  0  0
   25.4317   36.9263  -18.2812 H   0  0  0
   20.0641   40.8613  -19.3857 H   0  0  0
   20.0994   42.3707  -17.4475 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 25  1
  4 26  1
  5  6  1
  5 27  1
  5 28  1
  6  7  2
  6  8  1
  8  9  2
  8 24  1
  9 10  1
  9 29  1
 10 11  2
 10 30  1
 11 12  1
 11 23  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 31  1
 16 17  1
 16 32  1
 16 33  1
 17 18  2
 17 22  1
 18 19  1
 18 34  1
 19 20  2
 19 35  1
 20 21  1
 20 36  1
 21 22  2
 21 37  1
 22 38  1
 23 24  2
 23 39  1
 24 40  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.7

> <r_i_docking_score>
-5.106

> <L>
0

> <Code>
Z1682076884

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC2=CC=CC=C2)C=C1

> <O>
30

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
4

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
9.916798

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
6

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.212767

> <r_i_glide_ligand_efficiency_sa>
-0.613726

> <r_i_glide_ligand_efficiency_ln>
-1.222198

> <r_i_glide_gscore>
-5.106408

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.355572

> <r_i_glide_hbond>
-0.457888

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.384032

> <r_i_glide_evdw>
-28.984392

> <r_i_glide_ecoul>
-10.459309

> <r_i_glide_erotb>
1.109199

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-55.807077

> <r_i_glide_energy>
-39.443701

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.393723

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
386

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.470348

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 50 52  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.7783  -15.8531 O   0  0  0
   21.0795   46.4566  -14.6505 C   0  0  0
   21.2116   47.2198  -13.6747 O   0  5  0
   20.7173   44.9927  -14.3407 C   0  0  0
   20.9614   43.9864  -15.4984 C   0  0  0
   22.3984   43.8805  -16.0456 C   0  0  0
   23.3011   44.5572  -15.5485 O   0  0  0
   22.6075   42.9228  -17.1842 C   0  0  0
   23.8846   42.7841  -17.7455 C   0  0  0
   24.0935   41.8844  -18.7859 C   0  0  0
   23.0311   41.1211  -19.2675 C   0  0  0
   23.3147   39.9506  -20.5919 S   0  0  0
   24.3248   40.5474  -21.4728 O   0  0  0
   23.5417   38.6493  -19.9532 O   0  0  0
   21.8227   39.8495  -21.5168 N   0  0  0
   20.7553   38.8850  -21.1521 C   0  0  0
   20.7637   37.6680  -22.0825 C   0  0  0
   20.8340   37.8404  -23.4715 C   0  0  0
   20.8407   36.7295  -24.3103 C   0  0  0
   20.7766   35.4478  -23.7692 C   0  0  0
   20.7044   35.2707  -22.3885 C   0  0  0
   20.6969   36.3791  -21.5441 C   0  0  0
   19.3720   39.5355  -21.0550 C   0  0  0
   18.4721   39.1089  -20.0750 C   0  0  0
   17.2107   39.6917  -19.9858 C   0  0  0
   16.8447   40.6991  -20.8748 C   0  0  0
   17.7372   41.1284  -21.8561 C   0  0  0
   18.9995   40.5489  -21.9492 C   0  0  0
   21.7566   41.2548  -18.7191 C   0  0  0
   21.5400   42.1549  -17.6810 C   0  0  0
   21.2115   44.6489  -13.4346 H   0  0  0
   19.6639   44.9886  -14.0753 H   0  0  0
   20.6523   42.9963  -15.1641 H   0  0  0
   20.3137   44.2532  -16.3295 H   0  0  0
   24.7121   43.3686  -17.3677 H   0  0  0
   25.0798   41.7731  -19.2137 H   0  0  0
   21.7971   40.2962  -22.4360 H   0  0  0
   20.9890   38.5187  -20.1499 H   0  0  0
   20.8828   38.8333  -23.8940 H   0  0  0
   20.8962   36.8619  -25.3814 H   0  0  0
   20.7829   34.5862  -24.4221 H   0  0  0
   20.6550   34.2727  -21.9748 H   0  0  0
   20.6421   36.2395  -20.4745 H   0  0  0
   18.7536   38.3273  -19.3849 H   0  0  0
   16.5134   39.3613  -19.2295 H   0  0  0
   15.8642   41.1461  -20.8026 H   0  0  0
   17.4491   41.9089  -22.5460 H   0  0  0
   19.6874   40.8809  -22.7128 H   0  0  0
   20.9379   40.6607  -19.0935 H   0  0  0
   20.5511   42.2464  -17.2571 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  1
 16 23  1
 16 38  1
 17 18  2
 17 22  1
 18 19  1
 18 39  1
 19 20  2
 19 40  1
 20 21  1
 20 41  1
 21 22  2
 21 42  1
 22 43  1
 23 24  2
 23 28  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 27  1
 26 46  1
 27 28  2
 27 47  1
 28 48  1
 29 30  2
 29 49  1
 30 50  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,3,0,3,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  24 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  25 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  26 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  27 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  28 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  29 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  30 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  36 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  37 10,10,0,0,0,0,0,0;2,2,2,2,2,2,2,2,2,2,2
M  ZZE  38 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  39 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  40 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  41 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  42 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  43 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  44 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  45 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  46 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  47 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  48 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  49 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  50 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.51

> <r_i_docking_score>
-4.251

> <L>
0

> <Code>
Z1682088704

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <O>
72

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0hdKGMyW2NIXVtjSF1bY0hdW2NIXVtjSF0yKWMzW2NIXVtjSF1bY0hdW2NIXVtjSF0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0026

> <i_m_Source_File_Index>
2

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0021

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.672035

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
3

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.141709

> <r_i_glide_ligand_efficiency_sa>
-0.440323

> <r_i_glide_ligand_efficiency_ln>
-0.965936

> <r_i_glide_gscore>
-4.251276

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.377204

> <r_i_glide_hbond>
-0.497439

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.38194

> <r_i_glide_evdw>
-26.230358

> <r_i_glide_ecoul>
-11.204674

> <r_i_glide_erotb>
0.998948

> <r_i_glide_esite>
-0.001421

> <r_i_glide_emodel>
-48.927562

> <r_i_glide_energy>
-37.435032

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.335633

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
646

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.351411

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 50 52  0  0  0  0  0  0  0  0999 V2000
   21.2107   46.7225  -15.8576 O   0  0  0
   21.0848   46.3893  -14.6570 C   0  0  0
   21.2113   47.1460  -13.6747 O   0  5  0
   20.7419   44.9178  -14.3585 C   0  0  0
   21.0478   43.9222  -15.5109 C   0  0  0
   22.5071   43.8697  -16.0050 C   0  0  0
   23.3724   44.5537  -15.4526 O   0  0  0
   22.7876   42.9563  -17.1616 C   0  0  0
   24.0892   42.8735  -17.6751 C   0  0  0
   24.3666   42.0126  -18.7329 C   0  0  0
   23.3474   41.2339  -19.2791 C   0  0  0
   23.7113   40.1212  -20.6334 S   0  0  0
   25.0516   39.5778  -20.3932 O   0  0  0
   22.5588   39.2271  -20.7931 O   0  0  0
   23.8313   41.1639  -22.0477 N   0  0  0
   22.7072   42.0616  -22.4269 C   0  0  0
   21.3893   41.3164  -22.6419 C   0  0  0
   21.3346   40.2178  -23.5066 C   0  0  0
   20.1320   39.5429  -23.6982 C   0  0  0
   18.9838   39.9626  -23.0288 C   0  0  0
   19.0343   41.0576  -22.1676 C   0  0  0
   20.2352   41.7355  -21.9740 C   0  0  0
   23.0564   42.9558  -23.6224 C   0  0  0
   22.5191   44.2418  -23.7049 C   0  0  0
   22.8305   45.0603  -24.7886 C   0  0  0
   23.6769   44.5952  -25.7924 C   0  0  0
   24.2125   43.3111  -25.7183 C   0  0  0
   23.9037   42.4893  -24.6370 C   0  0  0
   22.0481   41.3133  -18.7789 C   0  0  0
   21.7639   42.1715  -17.7224 C   0  0  0
   21.2153   44.5850  -13.4368 H   0  0  0
   19.6834   44.8833  -14.1235 H   0  0  0
   20.7615   42.9203  -15.1921 H   0  0  0
   20.4112   44.1691  -16.3592 H   0  0  0
   24.8831   43.4698  -17.2469 H   0  0  0
   25.3714   41.9444  -19.1248 H   0  0  0
   24.7583   41.5762  -22.1746 H   0  0  0
   22.5736   42.7431  -21.5840 H   0  0  0
   22.2248   39.8915  -24.0244 H   0  0  0
   20.0893   38.6941  -24.3647 H   0  0  0
   18.0516   39.4375  -23.1779 H   0  0  0
   18.1427   41.3794  -21.6507 H   0  0  0
   20.2739   42.5835  -21.3060 H   0  0  0
   21.8628   44.6037  -22.9277 H   0  0  0
   22.4165   46.0569  -24.8505 H   0  0  0
   23.9180   45.2329  -26.6321 H   0  0  0
   24.8666   42.9532  -26.4998 H   0  0  0
   24.3187   41.4935  -24.5836 H   0  0  0
   21.2626   40.7068  -19.2072 H   0  0  0
   20.7576   42.2216  -17.3363 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  1
 16 23  1
 16 38  1
 17 18  2
 17 22  1
 18 19  1
 18 39  1
 19 20  2
 19 40  1
 20 21  1
 20 41  1
 21 22  2
 21 42  1
 22 43  1
 23 24  2
 23 28  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 27  1
 26 46  1
 27 28  2
 27 47  1
 28 48  1
 29 30  2
 29 49  1
 30 50  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.53

> <r_i_docking_score>
-4.235

> <L>
0

> <Code>
Z1682088704

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <O>
73

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0hdKGMyW2NIXVtjSF1bY0hdW2NIXVtjSF0yKWMzW2NIXVtjSF1bY0hdW2NIXVtjSF0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0026

> <i_m_Source_File_Index>
2

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0021

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.672035

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
3

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.141165

> <r_i_glide_ligand_efficiency_sa>
-0.438632

> <r_i_glide_ligand_efficiency_ln>
-0.962227

> <r_i_glide_gscore>
-4.23495

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.286501

> <r_i_glide_hbond>
-0.528113

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.374426

> <r_i_glide_evdw>
-25.027617

> <r_i_glide_ecoul>
-11.938053

> <r_i_glide_erotb>
0.998948

> <r_i_glide_esite>
-0.002768

> <r_i_glide_emodel>
-48.818316

> <r_i_glide_energy>
-36.96567

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.104764

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
644

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.391949

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 50 52  0  0  0  0  0  0  0  0999 V2000
   21.2113   46.8399  -15.8613 O   0  0  0
   21.0675   46.4962  -14.6661 C   0  0  0
   21.2113   47.2369  -13.6746 O   0  5  0
   20.6748   45.0344  -14.3870 C   0  0  0
   20.8605   44.0582  -15.5834 C   0  0  0
   22.3062   43.8878  -16.0900 C   0  0  0
   23.2132   44.5579  -15.5989 O   0  0  0
   22.5229   42.8777  -17.1776 C   0  0  0
   21.4539   42.1129  -17.6749 C   0  0  0
   21.6856   41.1553  -18.6570 C   0  0  0
   22.9773   40.9614  -19.1470 C   0  0  0
   23.2791   39.7096  -20.3877 S   0  0  0
   22.0722   38.8799  -20.4764 O   0  0  0
   23.8057   40.4080  -21.5655 O   0  0  0
   24.5498   38.6905  -19.7100 N   0  0  0
   25.9008   38.6907  -20.3245 C   0  0  0
   26.4566   37.2685  -20.4167 C   0  0  0
   26.8907   36.7672  -21.6474 C   0  0  0
   27.3974   35.4728  -21.7317 C   0  0  0
   27.4732   34.6784  -20.5886 C   0  0  0
   27.0432   35.1748  -19.3597 C   0  0  0
   26.5347   36.4667  -19.2714 C   0  0  0
   26.8711   39.6730  -19.6625 C   0  0  0
   27.6438   40.5277  -20.4540 C   0  0  0
   28.5318   41.4182  -19.8552 C   0  0  0
   28.6519   41.4550  -18.4670 C   0  0  0
   27.8854   40.6044  -17.6746 C   0  0  0
   26.9943   39.7145  -18.2679 C   0  0  0
   24.0378   41.7298  -18.6724 C   0  0  0
   23.8141   42.6851  -17.6880 C   0  0  0
   21.2111   44.6577  -13.5173 H   0  0  0
   19.6332   45.0477  -14.0748 H   0  0  0
   20.4965   43.0789  -15.2744 H   0  0  0
   20.2374   44.3786  -16.4171 H   0  0  0
   20.4540   42.2502  -17.2930 H   0  0  0
   20.8665   40.5580  -19.0312 H   0  0  0
   24.2183   37.7593  -19.4494 H   0  0  0
   25.7795   39.0230  -21.3561 H   0  0  0
   26.8338   37.3818  -22.5341 H   0  0  0
   27.7325   35.0851  -22.6824 H   0  0  0
   27.8679   33.6758  -20.6552 H   0  0  0
   27.1066   34.5588  -18.4733 H   0  0  0
   26.2052   36.8489  -18.3159 H   0  0  0
   27.5539   40.4988  -21.5302 H   0  0  0
   29.1290   42.0784  -20.4662 H   0  0  0
   29.3429   42.1439  -18.0029 H   0  0  0
   27.9838   40.6340  -16.5977 H   0  0  0
   26.4026   39.0558  -17.6494 H   0  0  0
   25.0339   41.5777  -19.0590 H   0  0  0
   24.6423   43.2695  -17.3109 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 31  1
  4 32  1
  5  6  1
  5 33  1
  5 34  1
  6  7  2
  6  8  1
  8  9  2
  8 30  1
  9 10  1
  9 35  1
 10 11  2
 10 36  1
 11 12  1
 11 29  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 37  1
 16 17  1
 16 23  1
 16 38  1
 17 18  2
 17 22  1
 18 19  1
 18 39  1
 19 20  2
 19 40  1
 20 21  1
 20 41  1
 21 22  2
 21 42  1
 22 43  1
 23 24  2
 23 28  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 27  1
 26 46  1
 27 28  2
 27 47  1
 28 48  1
 29 30  2
 29 49  1
 30 50  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.63

> <r_i_docking_score>
-3.899

> <L>
0

> <Code>
Z1682088704

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <O>
74

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0hdKGMyW2NIXVtjSF1bY0hdW2NIXVtjSF0yKWMzW2NIXVtjSF1bY0hdW2NIXVtjSF0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0026

> <i_m_Source_File_Index>
2

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0021

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
24.672035

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
3

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.129957

> <r_i_glide_ligand_efficiency_sa>
-0.403806

> <r_i_glide_ligand_efficiency_ln>
-0.885828

> <r_i_glide_gscore>
-3.898706

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.218623

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.043217

> <r_i_glide_evdw>
-26.861126

> <r_i_glide_ecoul>
-12.072287

> <r_i_glide_erotb>
0.998948

> <r_i_glide_esite>
-0.001914

> <r_i_glide_emodel>
-48.45068

> <r_i_glide_energy>
-38.933413

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.558571

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
672

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.372328

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 46 47  0  0  0  0  0  0  0  0999 V2000
   26.5814   38.5628  -20.2631 C   0  0  0
   25.3524   38.0801  -19.4502 C   0  0  0
   25.4007   38.7470  -18.0630 C   0  0  0
   24.0773   38.4673  -20.1356 N   0  0  0
   23.6726   40.0591  -20.8108 S   0  0  0
   22.3897   39.8860  -21.4963 O   0  0  0
   24.8350   40.5843  -21.5385 O   0  0  0
   23.3441   41.1546  -19.4195 C   0  0  0
   22.0746   41.1671  -18.8378 C   0  0  0
   21.8072   42.0210  -17.7694 C   0  0  0
   22.8219   42.8707  -17.2778 C   0  0  0
   22.5556   43.7945  -16.1223 C   0  0  0
   23.4097   44.5492  -15.6435 O   0  0  0
   21.1268   43.7721  -15.5460 C   0  0  0
   20.8535   44.7392  -14.3588 C   0  0  0
   21.0867   46.2281  -14.6588 C   0  0  0
   21.1427   46.5724  -15.8633 O   0  0  0
   21.2105   46.9876  -13.6761 O   0  5  0
   24.0954   42.8451  -17.8718 C   0  0  0
   24.3506   41.9887  -18.9413 C   0  0  0
   25.3265   36.5406  -19.2001 C   0  0  0
   26.4981   35.7739  -19.3071 C   0  0  0
   26.4658   34.4024  -19.0633 C   0  0  0
   25.2657   33.7885  -18.7084 C   0  0  0
   24.0955   34.5393  -18.5955 C   0  0  0
   24.1227   35.9061  -18.8414 C   0  0  0
   27.5213   38.3167  -19.7771 H   0  0  0
   26.6028   38.1288  -21.2628 H   0  0  0
   26.6068   39.6381  -20.3718 H   0  0  0
   26.2341   38.3677  -17.4694 H   0  0  0
   25.5327   39.8276  -18.1246 H   0  0  0
   24.4828   38.5569  -17.5076 H   0  0  0
   23.2609   37.9418  -19.8192 H   0  0  0
   21.2968   40.5201  -19.2149 H   0  0  0
   20.8214   42.0248  -17.3272 H   0  0  0
   20.9203   42.7547  -15.2034 H   0  0  0
   20.4162   43.9787  -16.3486 H   0  0  0
   21.4571   44.4412  -13.5050 H   0  0  0
   19.8211   44.6335  -14.0402 H   0  0  0
   24.8815   43.4915  -17.4998 H   0  0  0
   25.3251   41.9757  -19.3997 H   0  0  0
   27.4353   36.2347  -19.5717 H   0  0  0
   27.3668   33.8186  -19.1412 H   0  0  0
   25.2429   32.7221  -18.5155 H   0  0  0
   23.1736   34.0540  -18.3173 H   0  0  0
   23.2160   36.4859  -18.7443 H   0  0  0
  1  2  1
  1 27  1
  1 28  1
  1 29  1
  2  3  1
  2  4  1
  2 21  1
  3 30  1
  3 31  1
  3 32  1
  4  5  1
  4 33  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 34  1
 10 11  2
 10 35  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 36  1
 14 37  1
 15 16  1
 15 38  1
 15 39  1
 16 17  2
 16 18  1
 19 20  2
 19 40  1
 20 41  1
 21 22  2
 21 26  1
 22 23  1
 22 42  1
 23 24  2
 23 43  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 46  1
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.19

> <r_i_docking_score>
-4.873

> <L>
0

> <Code>
Z1682137529

> <SMILES>
CC(C)(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
61

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKFtDSDNdKShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
6

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
17.163414

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
8

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.187405

> <r_i_glide_ligand_efficiency_sa>
-0.555185

> <r_i_glide_ligand_efficiency_ln>
-1.144295

> <r_i_glide_gscore>
-4.87252

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.211636

> <r_i_glide_hbond>
-0.504421

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.020793

> <r_i_glide_evdw>
-27.065451

> <r_i_glide_ecoul>
-11.608432

> <r_i_glide_erotb>
0.965423

> <r_i_glide_esite>
-0.006556

> <r_i_glide_emodel>
-55.765352

> <r_i_glide_energy>
-38.673882

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.448575

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
144

> <i_i_glide_posenum>
556

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.510564

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 46 47  0  0  0  0  0  0  0  0999 V2000
   25.8135   37.5572  -20.3361 C   0  0  0
   24.5724   37.5213  -19.4170 C   0  0  0
   24.8983   38.2623  -18.1032 C   0  0  0
   23.4080   38.2020  -20.0753 N   0  0  0
   23.3850   39.8493  -20.7470 S   0  0  0
   22.1574   39.9425  -21.5482 O   0  0  0
   24.6822   40.1436  -21.3605 O   0  0  0
   23.1410   40.9880  -19.3782 C   0  0  0
   21.8846   41.0844  -18.7850 C   0  0  0
   21.6766   41.9748  -17.7371 C   0  0  0
   22.7372   42.7766  -17.2773 C   0  0  0
   22.5340   43.7347  -16.1397 C   0  0  0
   23.4334   44.4298  -15.6705 O   0  0  0
   21.1103   43.8070  -15.5558 C   0  0  0
   20.8984   44.7659  -14.3559 C   0  0  0
   21.1249   46.2578  -14.6579 C   0  0  0
   21.2051   46.6022  -15.8596 O   0  0  0
   21.2118   47.0197  -13.6750 O   0  5  0
   24.0022   42.6717  -17.8787 C   0  0  0
   24.2006   41.7804  -18.9305 C   0  0  0
   24.2125   36.0234  -19.1818 C   0  0  0
   24.7529   35.3261  -18.0839 C   0  0  0
   24.4276   33.9853  -17.8795 C   0  0  0
   23.5702   33.3321  -18.7597 C   0  0  0
   23.0402   34.0074  -19.8542 C   0  0  0
   23.3595   35.3493  -20.0696 C   0  0  0
   26.6055   36.9197  -19.9434 H   0  0  0
   25.5830   37.2123  -21.3443 H   0  0  0
   26.2412   38.5565  -20.4093 H   0  0  0
   25.8304   37.8994  -17.6742 H   0  0  0
   25.0674   39.3232  -18.2714 H   0  0  0
   24.1019   38.1550  -17.3663 H   0  0  0
   22.4933   37.8610  -19.7675 H   0  0  0
   21.0684   40.4700  -19.1376 H   0  0  0
   20.6996   42.0384  -17.2822 H   0  0  0
   20.8402   42.8071  -15.2216 H   0  0  0
   20.4130   44.0750  -16.3491 H   0  0  0
   21.5063   44.4493  -13.5090 H   0  0  0
   19.8723   44.6631  -14.0167 H   0  0  0
   24.8258   43.2812  -17.5257 H   0  0  0
   25.1719   41.7018  -19.3991 H   0  0  0
   25.4242   35.8198  -17.3972 H   0  0  0
   24.8431   33.4528  -17.0355 H   0  0  0
   23.3216   32.2925  -18.5972 H   0  0  0
   22.3792   33.4929  -20.5413 H   0  0  0
   22.9470   35.8648  -20.9246 H   0  0  0
  1  2  1
  1 27  1
  1 28  1
  1 29  1
  2  3  1
  2  4  1
  2 21  1
  3 30  1
  3 31  1
  3 32  1
  4  5  1
  4 33  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 34  1
 10 11  2
 10 35  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 36  1
 14 37  1
 15 16  1
 15 38  1
 15 39  1
 16 17  2
 16 18  1
 19 20  2
 19 40  1
 20 41  1
 21 22  2
 21 26  1
 22 23  1
 22 42  1
 23 24  2
 23 43  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 46  1
M  ZZE   1 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   2 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   3 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   4 10,10,0,0,0,0,0,0;0,3,0,3,0,0,0,0,0,0,0
M  ZZE   5 10,10,0,0,0,0,0,0;0,5,0,5,0,0,0,0,0,0,0
M  ZZE   6 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   7 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE   8 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE   9 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  10 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  11 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  12 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  13 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  14 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  15 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  16 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  17 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  18 10,10,0,0,0,0,0,0;0,4,0,4,0,0,0,0,0,0,0
M  ZZE  19 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  20 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  21 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  22 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  23 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  24 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  25 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  26 10,10,0,0,0,0,0,0;0,17,0,17,0,0,0,0,0,0,0
M  ZZE  27 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  28 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  29 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  30 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  31 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  32 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  33 10,10,0,0,0,0,0,0;2,2,2,2,2,2,2,2,2,2,2
M  ZZE  34 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  35 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  36 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  37 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  38 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  39 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  40 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  41 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  42 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  43 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  44 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  45 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  ZZE  46 0,0,0,0,0,0,0,0;0,0,0,0,0,0,0,0,0,0,0
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.3

> <r_i_docking_score>
-5.27

> <L>
0

> <Code>
Z1682137529

> <SMILES>
CC(C)(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
60

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKFtDSDNdKShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
6

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
17.163414

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
8

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.20269

> <r_i_glide_ligand_efficiency_sa>
-0.600469

> <r_i_glide_ligand_efficiency_ln>
-1.237629

> <r_i_glide_gscore>
-5.269942

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.600465

> <r_i_glide_hbond>
-0.501499

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.850898

> <r_i_glide_evdw>
-30.141296

> <r_i_glide_ecoul>
-11.819088

> <r_i_glide_erotb>
0.965423

> <r_i_glide_esite>
-0.002575

> <r_i_glide_emodel>
-57.356661

> <r_i_glide_energy>
-41.960384

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
7.792483

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
85

> <i_i_glide_posenum>
409

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.480981

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 46 47  0  0  0  0  0  0  0  0999 V2000
   26.3337   37.9119  -19.8930 C   0  0  0
   24.8540   37.9919  -19.4519 C   0  0  0
   24.7402   38.7168  -18.0978 C   0  0  0
   24.0727   38.7787  -20.4575 N   0  0  0
   24.3850   40.4694  -20.8986 S   0  0  0
   23.4158   40.8009  -21.9473 O   0  0  0
   25.8201   40.6568  -21.1332 O   0  0  0
   23.9174   41.4613  -19.4766 C   0  0  0
   22.5849   41.4912  -19.0732 C   0  0  0
   22.2106   42.2527  -17.9710 C   0  0  0
   23.1785   42.9908  -17.2665 C   0  0  0
   22.7979   43.8109  -16.0653 C   0  0  0
   23.6105   44.4551  -15.3953 O   0  0  0
   21.3062   43.8136  -15.6772 C   0  0  0
   20.9422   44.7015  -14.4543 C   0  0  0
   21.0870   46.2171  -14.6886 C   0  0  0
   21.2120   46.6081  -15.8722 O   0  0  0
   21.0670   46.9504  -13.6748 O   0  5  0
   24.5184   42.9564  -17.6763 C   0  0  0
   24.8856   42.1927  -18.7845 C   0  0  0
   24.3117   36.5362  -19.3139 C   0  0  0
   24.8485   35.6820  -18.3373 C   0  0  0
   24.3758   34.3780  -18.2110 C   0  0  0
   23.3695   33.9163  -19.0558 C   0  0  0
   22.8304   34.7551  -20.0288 C   0  0  0
   23.2962   36.0614  -20.1627 C   0  0  0
   26.9165   37.2473  -19.2542 H   0  0  0
   26.4189   37.5394  -20.9121 H   0  0  0
   26.8373   38.8770  -19.8465 H   0  0  0
   25.1753   38.1575  -17.2795 H   0  0  0
   25.2873   39.6546  -18.0928 H   0  0  0
   23.7002   38.9282  -17.8471 H   0  0  0
   23.0780   38.5495  -20.4573 H   0  0  0
   21.8435   40.9222  -19.6146 H   0  0  0
   21.1751   42.2670  -17.6624 H   0  0  0
   21.0328   42.7865  -15.4428 H   0  0  0
   20.6944   44.0997  -16.5322 H   0  0  0
   21.5288   44.3925  -13.5914 H   0  0  0
   19.9107   44.5177  -14.1732 H   0  0  0
   25.2712   43.5169  -17.1374 H   0  0  0
   25.9188   42.1646  -19.1012 H   0  0  0
   25.6334   36.0315  -17.6805 H   0  0  0
   24.7948   33.7216  -17.4607 H   0  0  0
   23.0070   32.9038  -18.9578 H   0  0  0
   22.0522   34.3915  -20.6824 H   0  0  0
   22.8736   36.6999  -20.9236 H   0  0  0
  1  2  1
  1 27  1
  1 28  1
  1 29  1
  2  3  1
  2  4  1
  2 21  1
  3 30  1
  3 31  1
  3 32  1
  4  5  1
  4 33  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 34  1
 10 11  2
 10 35  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 36  1
 14 37  1
 15 16  1
 15 38  1
 15 39  1
 16 17  2
 16 18  1
 19 20  2
 19 40  1
 20 41  1
 21 22  2
 21 26  1
 22 23  1
 22 42  1
 23 24  2
 23 43  1
 24 25  1
 24 44  1
 25 26  2
 25 45  1
 26 46  1
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.46

> <r_i_docking_score>
-4.392

> <L>
0

> <Code>
Z1682137529

> <SMILES>
CC(C)(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
62

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKFtDSDNdKShbQ0gzXSlbTkhdUyg9TykoPU8pYzJbY0hdW2NIXWMoW2NIXVtjSF0yKUMoPU8pW0NIMl1bQ0gyXUMoPU8pW09IXQ==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0012

> <i_m_Source_File_Index>
6

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
17.163414

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
8

> <i_i_glide_rotatable_bonds>
8

> <r_i_glide_ligand_efficiency>
-0.168929

> <r_i_glide_ligand_efficiency_sa>
-0.500451

> <r_i_glide_ligand_efficiency_ln>
-1.031482

> <r_i_glide_gscore>
-4.39215

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.115418

> <r_i_glide_hbond>
-0.57117

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.320076

> <r_i_glide_evdw>
-26.086279

> <r_i_glide_ecoul>
-13.506039

> <r_i_glide_erotb>
0.965423

> <r_i_glide_esite>
-0.020689

> <r_i_glide_emodel>
-53.258484

> <r_i_glide_energy>
-39.592318

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.177168

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
82

> <i_i_glide_posenum>
210

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.581896

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   21.2116   46.8873  -15.8549 O   0  0  0
   21.0697   46.5573  -14.6563 C   0  0  0
   21.2118   47.3106  -13.6744 O   0  5  0
   20.6771   45.1026  -14.3596 C   0  0  0
   20.8408   44.1268  -15.5516 C   0  0  0
   22.2764   43.9174  -16.0732 C   0  0  0
   23.2109   44.5568  -15.5863 O   0  0  0
   22.4452   42.9089  -17.1698 C   0  0  0
   21.3382   42.2032  -17.6744 C   0  0  0
   21.5176   41.2587  -18.6784 C   0  0  0
   22.7947   41.0128  -19.1799 C   0  0  0
   23.0247   39.7888  -20.4636 S   0  0  0
   24.1743   38.9664  -20.0705 O   0  0  0
   21.7178   39.1800  -20.7386 O   0  0  0
   23.4817   40.7186  -21.8811 N   0  0  0
   24.8640   41.1094  -22.1285 C   0  0  0
   24.9624   42.3199  -23.0746 C   0  0  0
   23.9575   42.7276  -23.6540 O   0  0  0
   26.2083   42.8717  -23.1979 N   0  0  0
   26.5435   43.9945  -24.0383 C   0  0  0
   27.8564   44.4682  -23.9836 C   0  0  0
   28.2454   45.5449  -24.7750 C   0  0  0
   27.3276   46.1518  -25.6277 C   0  0  0
   26.0162   45.6863  -25.6942 C   0  0  0
   25.6136   44.6129  -24.9065 C   0  0  0
   23.8963   41.7110  -18.6864 C   0  0  0
   23.7235   42.6589  -17.6850 C   0  0  0
   21.2125   44.7248  -13.4884 H   0  0  0
   19.6328   45.1246  -14.0569 H   0  0  0
   20.4556   43.1560  -15.2415 H   0  0  0
   20.2161   44.4631  -16.3796 H   0  0  0
   20.3479   42.3832  -17.2880 H   0  0  0
   20.6670   40.7137  -19.0633 H   0  0  0
   22.7669   41.3343  -22.2785 H   0  0  0
   25.3651   41.3695  -21.1974 H   0  0  0
   25.4264   40.2742  -22.5501 H   0  0  0
   26.9630   42.4732  -22.6610 H   0  0  0
   28.5740   43.9987  -23.3261 H   0  0  0
   29.2612   45.9081  -24.7306 H   0  0  0
   27.6335   46.9853  -26.2445 H   0  0  0
   25.3095   46.1574  -26.3620 H   0  0  0
   24.6032   44.2771  -24.9842 H   0  0  0
   24.8833   41.5112  -19.0721 H   0  0  0
   24.5806   43.1926  -17.2985 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 28  1
  4 29  1
  5  6  1
  5 30  1
  5 31  1
  6  7  2
  6  8  1
  8  9  2
  8 27  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 26  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 34  1
 16 17  1
 16 35  1
 16 36  1
 17 18  2
 17 19  1
 19 20  1
 19 37  1
 20 21  2
 20 25  1
 21 22  1
 21 38  1
 22 23  2
 22 39  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.47

> <r_i_docking_score>
-4.359

> <L>
0

> <Code>
Z1682174146

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC(=O)NC2=CC=CC=C2)C=C1

> <O>
57

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXUMoPU8pW05IXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0028

> <i_m_Source_File_Index>
10

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0023

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.641998

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
12

> <i_i_glide_rotatable_bonds>
10

> <r_i_glide_ligand_efficiency>
-0.161445

> <r_i_glide_ligand_efficiency_sa>
-0.484336

> <r_i_glide_ligand_efficiency_ln>
-1.014709

> <r_i_glide_gscore>
-4.359025

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.27306

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.756201

> <r_i_glide_evdw>
-27.495941

> <r_i_glide_ecoul>
-10.879939

> <r_i_glide_erotb>
1.157023

> <r_i_glide_esite>
0.

> <r_i_glide_emodel>
-53.376231

> <r_i_glide_energy>
-38.37588

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
1.492417

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
102

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.341527

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   20.8737   46.6384  -15.8536 O   0  0  0
   20.9195   46.2526  -14.6631 C   0  0  0
   21.1422   46.9704  -13.6734 O   0  5  0
   20.6794   44.7601  -14.3925 C   0  0  0
   20.9992   43.8472  -15.6040 C   0  0  0
   22.4390   43.9370  -16.1321 C   0  0  0
   23.2112   44.7665  -15.6639 O   0  0  0
   22.8299   42.9554  -17.1881 C   0  0  0
   21.9063   42.0165  -17.6802 C   0  0  0
   22.3056   41.0829  -18.6294 C   0  0  0
   23.6185   41.0855  -19.0972 C   0  0  0
   24.1322   39.8658  -20.3034 S   0  0  0
   25.5806   40.0252  -20.5308 O   0  0  0
   23.5621   38.5819  -19.8565 O   0  0  0
   23.2937   40.3267  -21.7716 N   0  0  0
   23.7749   41.4378  -22.5797 C   0  0  0
   22.6141   42.3299  -23.0719 C   0  0  0
   21.5040   42.2264  -22.5576 O   0  0  0
   22.9226   43.1999  -24.0847 N   0  0  0
   22.0017   44.1109  -24.7129 C   0  0  0
   22.4773   44.8664  -25.7861 C   0  0  0
   21.6391   45.7562  -26.4397 C   0  0  0
   20.3179   45.9019  -26.0256 C   0  0  0
   19.8277   45.1647  -24.9525 C   0  0  0
   20.6572   44.2656  -24.2887 C   0  0  0
   24.5364   42.0247  -18.6304 C   0  0  0
   24.1459   42.9571  -17.6756 C   0  0  0
   21.2889   44.4344  -13.5501 H   0  0  0
   19.6523   44.6261  -14.0633 H   0  0  0
   20.8117   42.8148  -15.3025 H   0  0  0
   20.3129   44.0565  -16.4234 H   0  0  0
   20.8945   41.9977  -17.3126 H   0  0  0
   21.6001   40.3487  -19.0009 H   0  0  0
   22.2695   40.2753  -21.7122 H   0  0  0
   24.4646   42.0712  -22.0183 H   0  0  0
   24.3264   41.0519  -23.4461 H   0  0  0
   23.8699   43.1956  -24.4423 H   0  0  0
   23.4997   44.7549  -26.1101 H   0  0  0
   22.0110   46.3352  -27.2750 H   0  0  0
   19.6739   46.5955  -26.5418 H   0  0  0
   18.8033   45.2944  -24.6387 H   0  0  0
   20.2565   43.7161  -23.4634 H   0  0  0
   25.5482   42.0257  -19.0078 H   0  0  0
   24.8663   43.6800  -17.3002 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 28  1
  4 29  1
  5  6  1
  5 30  1
  5 31  1
  6  7  2
  6  8  1
  8  9  2
  8 27  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 26  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 34  1
 16 17  1
 16 35  1
 16 36  1
 17 18  2
 17 19  1
 19 20  1
 19 37  1
 20 21  2
 20 25  1
 21 22  1
 21 38  1
 22 23  2
 22 39  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.49

> <r_i_docking_score>
-4.3

> <L>
0

> <Code>
Z1682174146

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC(=O)NC2=CC=CC=C2)C=C1

> <O>
58

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXUMoPU8pW05IXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0028

> <i_m_Source_File_Index>
10

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0023

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.641998

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
12

> <i_i_glide_rotatable_bonds>
10

> <r_i_glide_ligand_efficiency>
-0.159272

> <r_i_glide_ligand_efficiency_sa>
-0.477817

> <r_i_glide_ligand_efficiency_ln>
-1.001051

> <r_i_glide_gscore>
-4.300351

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.178253

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.7259

> <r_i_glide_evdw>
-25.639061

> <r_i_glide_ecoul>
-11.807338

> <r_i_glide_erotb>
1.157023

> <r_i_glide_esite>
-0.020166

> <r_i_glide_emodel>
-51.392235

> <r_i_glide_energy>
-37.446399

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.443893

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
312

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.561123

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   21.2110   46.7548  -15.8546 O   0  0  0
   21.0786   46.4290  -14.6519 C   0  0  0
   21.2113   47.1904  -13.6746 O   0  5  0
   20.7180   44.9639  -14.3454 C   0  0  0
   20.9860   43.9635  -15.5017 C   0  0  0
   22.4376   43.8781  -16.0116 C   0  0  0
   23.3198   44.5574  -15.4816 O   0  0  0
   22.6897   42.9386  -17.1520 C   0  0  0
   21.6469   42.1619  -17.6879 C   0  0  0
   21.9069   41.2791  -18.7302 C   0  0  0
   23.1980   41.1673  -19.2398 C   0  0  0
   23.5209   40.0271  -20.5750 S   0  0  0
   24.9237   40.1699  -20.9798 O   0  0  0
   22.9700   38.7326  -20.1614 O   0  0  0
   22.5169   40.6273  -21.8761 N   0  0  0
   22.9092   41.8338  -22.5913 C   0  0  0
   21.6789   42.6831  -22.9625 C   0  0  0
   20.6154   42.5111  -22.3687 O   0  0  0
   21.8715   43.5939  -23.9614 N   0  0  0
   20.8654   44.4811  -24.4886 C   0  0  0
   21.2255   45.2871  -25.5696 C   0  0  0
   20.2984   46.1580  -26.1304 C   0  0  0
   19.0083   46.2354  -25.6126 C   0  0  0
   18.6366   45.4401  -24.5318 C   0  0  0
   19.5538   44.5609  -23.9614 C   0  0  0
   24.2376   41.9375  -18.7175 C   0  0  0
   23.9848   42.8227  -17.6754 C   0  0  0
   21.2128   44.6261  -13.4372 H   0  0  0
   19.6629   44.9453  -14.0846 H   0  0  0
   20.6800   42.9701  -15.1767 H   0  0  0
   20.3530   44.2271  -16.3464 H   0  0  0
   20.6458   42.2363  -17.2937 H   0  0  0
   21.1074   40.6789  -19.1405 H   0  0  0
   21.5108   40.5702  -21.6971 H   0  0  0
   23.5685   42.4601  -21.9883 H   0  0  0
   23.4591   41.5666  -23.4947 H   0  0  0
   22.7831   43.6506  -24.3879 H   0  0  0
   22.2246   45.2338  -25.9766 H   0  0  0
   20.5812   46.7784  -26.9671 H   0  0  0
   18.2926   46.9158  -26.0506 H   0  0  0
   17.6341   45.5060  -24.1336 H   0  0  0
   19.2399   43.9661  -23.1327 H   0  0  0
   25.2379   41.8445  -19.1155 H   0  0  0
   24.7936   43.4131  -17.2646 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 28  1
  4 29  1
  5  6  1
  5 30  1
  5 31  1
  6  7  2
  6  8  1
  8  9  2
  8 27  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 26  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 34  1
 16 17  1
 16 35  1
 16 36  1
 17 18  2
 17 19  1
 19 20  1
 19 37  1
 20 21  2
 20 25  1
 21 22  1
 21 38  1
 22 23  2
 22 39  1
 23 24  1
 23 40  1
 24 25  2
 24 41  1
 25 42  1
 26 27  2
 26 43  1
 27 44  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.61

> <r_i_docking_score>
-3.903

> <L>
0

> <Code>
Z1682174146

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCC(=O)NC2=CC=CC=C2)C=C1

> <O>
59

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXUMoPU8pW05IXWMyW2NIXVtjSF1bY0hdW2NIXVtjSF0y

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0028

> <i_m_Source_File_Index>
10

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0023

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
16.641998

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
12

> <i_i_glide_rotatable_bonds>
10

> <r_i_glide_ligand_efficiency>
-0.144572

> <r_i_glide_ligand_efficiency_sa>
-0.433715

> <r_i_glide_ligand_efficiency_ln>
-0.908655

> <r_i_glide_gscore>
-3.903432

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.22459

> <r_i_glide_hbond>
-0.511899

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.329326

> <r_i_glide_evdw>
-25.285515

> <r_i_glide_ecoul>
-11.52076

> <r_i_glide_erotb>
1.157023

> <r_i_glide_esite>
-0.002249

> <r_i_glide_emodel>
-48.51032

> <r_i_glide_energy>
-36.806274

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.805053

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
309

> <i_i_glide_posenum>
450

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.366896

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   21.1968   46.6598  -15.8683 O   0  0  0
   21.0880   46.3122  -14.6669 C   0  0  0
   21.2120   47.0662  -13.6745 O   0  5  0
   20.7962   44.8292  -14.3848 C   0  0  0
   21.1839   43.8516  -15.5221 C   0  0  0
   22.6597   43.8698  -15.9865 C   0  0  0
   23.4906   44.5550  -15.3778 O   0  0  0
   22.9897   43.0119  -17.1831 C   0  0  0
   21.9887   42.2457  -17.8090 C   0  0  0
   22.3027   41.4659  -18.9136 C   0  0  0
   23.6090   41.4436  -19.3999 C   0  0  0
   24.0114   40.4518  -20.8332 S   0  0  0
   22.7670   39.8742  -21.3545 O   0  0  0
   24.8627   41.2846  -21.6893 O   0  0  0
   25.0113   39.1413  -20.2264 N   0  0  0
   24.3890   38.0376  -19.4720 C   0  0  0
   25.1647   36.7418  -19.7309 C   0  0  0
   24.4376   35.4938  -19.2716 C   0  0  0
   24.8033   34.8659  -18.0834 C   0  0  0
   24.1347   33.7125  -17.6747 C   0  0  0
   23.1032   33.1931  -18.4515 C   0  0  0
   22.7303   33.8231  -19.6346 C   0  0  0
   23.3941   34.9761  -20.0454 C   0  0  0
   24.6061   42.1902  -18.7812 C   0  0  0
   24.2984   42.9777  -17.6740 C   0  0  0
   21.2213   44.5201  -13.4257 H   0  0  0
   19.7323   44.7544  -14.1831 H   0  0  0
   20.9418   42.8276  -15.2241 H   0  0  0
   20.5452   44.0775  -16.3793 H   0  0  0
   20.9743   42.2608  -17.4415 H   0  0  0
   21.5358   40.8788  -19.4000 H   0  0  0
   25.9540   39.4201  -19.9344 H   0  0  0
   24.4119   38.3111  -18.4127 H   0  0  0
   23.3430   37.9376  -19.7819 H   0  0  0
   25.3565   36.6389  -20.8005 H   0  0  0
   26.1606   36.8057  -19.2802 H   0  0  0
   25.6116   35.2637  -17.4829 H   0  0  0
   24.4245   33.2213  -16.7552 H   0  0  0
   22.5959   32.2998  -18.1344 H   0  0  0
   21.9333   33.4103  -20.2338 H   0  0  0
   23.1086   35.4561  -20.9683 H   0  0  0
   25.6173   42.1592  -19.1556 H   0  0  0
   25.0769   43.5582  -17.1959 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 26  1
  4 27  1
  5  6  1
  5 28  1
  5 29  1
  6  7  2
  6  8  1
  8  9  2
  8 25  1
  9 10  1
  9 30  1
 10 11  2
 10 31  1
 11 12  1
 11 24  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 32  1
 16 17  1
 16 33  1
 16 34  1
 17 18  1
 17 35  1
 17 36  1
 18 19  2
 18 23  1
 19 20  1
 19 37  1
 20 21  2
 20 38  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.16

> <r_i_docking_score>
-4.932

> <L>
0

> <Code>
Z1708097630

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCCC2=CC=CC=C2)C=C1

> <O>
39

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXVtDSDJdYzJbY0hdW2NIXVtjSF1bY0hdW2NIXTI=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0009

> <i_m_Source_File_Index>
7

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
11.782772

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
9

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.197274

> <r_i_glide_ligand_efficiency_sa>
-0.576833

> <r_i_glide_ligand_efficiency_ln>
-1.168997

> <r_i_glide_gscore>
-4.931854

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.456463

> <r_i_glide_hbond>
-0.566174

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.685456

> <r_i_glide_evdw>
-27.999224

> <r_i_glide_ecoul>
-13.316943

> <r_i_glide_erotb>
1.181204

> <r_i_glide_esite>
-0.007462

> <r_i_glide_emodel>
-56.593921

> <r_i_glide_energy>
-41.316167

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.175986

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
227

> <i_i_glide_posenum>
614

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.451145

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   21.2106   46.5591  -15.8656 O   0  0  0
   21.1274   46.2020  -14.6694 C   0  0  0
   21.2110   46.9554  -13.6750 O   0  5  0
   20.9079   44.6999  -14.3917 C   0  0  0
   21.2194   43.7692  -15.5987 C   0  0  0
   22.6947   43.7600  -16.0539 C   0  0  0
   23.5410   44.3950  -15.4173 O   0  0  0
   23.0162   42.9552  -17.2754 C   0  0  0
   22.0174   42.2261  -17.9479 C   0  0  0
   22.3442   41.4809  -19.0780 C   0  0  0
   23.6619   41.4584  -19.5361 C   0  0  0
   24.0858   40.5153  -20.9964 S   0  0  0
   22.8390   40.1368  -21.6681 O   0  0  0
   25.1174   41.2852  -21.6986 O   0  0  0
   24.8636   39.0604  -20.3825 N   0  0  0
   24.0392   37.9732  -19.8177 C   0  0  0
   23.5560   37.0533  -20.9539 C   0  0  0
   22.7570   35.8469  -20.4924 C   0  0  0
   23.3620   34.8694  -19.6967 C   0  0  0
   22.6308   33.7566  -19.2875 C   0  0  0
   21.2966   33.6197  -19.6730 C   0  0  0
   20.6906   34.5949  -20.4627 C   0  0  0
   21.4185   35.7077  -20.8735 C   0  0  0
   24.6568   42.1690  -18.8693 C   0  0  0
   24.3367   42.9186  -17.7435 C   0  0  0
   21.4878   44.3830  -13.5268 H   0  0  0
   19.8717   44.5754  -14.0908 H   0  0  0
   20.9509   42.7471  -15.3335 H   0  0  0
   20.5745   44.0433  -16.4339 H   0  0  0
   20.9973   42.2379  -17.5965 H   0  0  0
   21.5775   40.9241  -19.5967 H   0  0  0
   25.7223   39.2578  -19.8622 H   0  0  0
   24.6750   37.4108  -19.1303 H   0  0  0
   23.1975   38.4177  -19.2830 H   0  0  0
   22.9672   37.6235  -21.6742 H   0  0  0
   24.4123   36.6870  -21.5222 H   0  0  0
   24.3972   34.9729  -19.4004 H   0  0  0
   23.0969   33.0008  -18.6740 H   0  0  0
   20.7342   32.7542  -19.3609 H   0  0  0
   19.6575   34.4861  -20.7589 H   0  0  0
   20.9487   36.4614  -21.4900 H   0  0  0
   25.6751   42.1443  -19.2299 H   0  0  0
   25.1114   43.4680  -17.2292 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 26  1
  4 27  1
  5  6  1
  5 28  1
  5 29  1
  6  7  2
  6  8  1
  8  9  2
  8 25  1
  9 10  1
  9 30  1
 10 11  2
 10 31  1
 11 12  1
 11 24  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 32  1
 16 17  1
 16 33  1
 16 34  1
 17 18  1
 17 35  1
 17 36  1
 18 19  2
 18 23  1
 19 20  1
 19 37  1
 20 21  2
 20 38  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.40

> <r_i_docking_score>
-4.547

> <L>
0

> <Code>
Z1708097630

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCCC2=CC=CC=C2)C=C1

> <O>
40

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXVtDSDJdYzJbY0hdW2NIXVtjSF1bY0hdW2NIXTI=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0009

> <i_m_Source_File_Index>
7

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
11.782772

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
9

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.181881

> <r_i_glide_ligand_efficiency_sa>
-0.531823

> <r_i_glide_ligand_efficiency_ln>
-1.07778

> <r_i_glide_gscore>
-4.547019

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.119414

> <r_i_glide_hbond>
-0.557437

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.959964

> <r_i_glide_evdw>
-25.85745

> <r_i_glide_ecoul>
-11.936429

> <r_i_glide_erotb>
1.181204

> <r_i_glide_esite>
-0.008071

> <r_i_glide_emodel>
-53.093882

> <r_i_glide_energy>
-37.79388

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
2.879848

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
227

> <i_i_glide_posenum>
616

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.541532

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 43 44  0  0  0  0  0  0  0  0999 V2000
   21.2097   46.8017  -15.8632 O   0  0  0
   21.0771   46.4539  -14.6678 C   0  0  0
   21.2172   47.1943  -13.6746 O   0  5  0
   20.7034   44.9869  -14.3890 C   0  0  0
   20.8677   44.0145  -15.5896 C   0  0  0
   22.2966   43.8600  -16.1451 C   0  0  0
   23.2147   44.5344  -15.6791 O   0  0  0
   22.4806   42.8623  -17.2525 C   0  0  0
   21.3975   42.0976  -17.7181 C   0  0  0
   21.5930   41.1630  -18.7291 C   0  0  0
   22.8612   40.9933  -19.2827 C   0  0  0
   23.1105   39.7839  -20.5766 S   0  0  0
   24.1911   40.2811  -21.4359 O   0  0  0
   23.2073   38.4816  -19.9099 O   0  0  0
   21.6299   39.7812  -21.5204 N   0  0  0
   21.2557   40.9895  -22.2796 C   0  0  0
   19.7558   41.0068  -22.6249 C   0  0  0
   18.8504   41.0195  -21.3980 C   0  0  0
   18.1091   39.8820  -21.0615 C   0  0  0
   17.2845   39.8964  -19.9393 C   0  0  0
   17.2015   41.0439  -19.1522 C   0  0  0
   17.9401   42.1785  -19.4859 C   0  0  0
   18.7632   42.1683  -20.6087 C   0  0  0
   23.9391   41.7531  -18.8320 C   0  0  0
   23.7519   42.6853  -17.8167 C   0  0  0
   21.2558   44.6084  -13.5299 H   0  0  0
   19.6661   44.9910  -14.0651 H   0  0  0
   20.5209   43.0310  -15.2739 H   0  0  0
   20.2182   44.3320  -16.4042 H   0  0  0
   20.4137   42.2204  -17.2930 H   0  0  0
   20.7619   40.5688  -19.0810 H   0  0  0
   20.8604   39.2266  -21.1397 H   0  0  0
   21.5621   41.8901  -21.7442 H   0  0  0
   21.8448   40.9908  -23.1974 H   0  0  0
   19.5297   41.8809  -23.2363 H   0  0  0
   19.5137   40.1473  -23.2521 H   0  0  0
   18.1745   38.9914  -21.6701 H   0  0  0
   16.7081   39.0193  -19.6788 H   0  0  0
   16.5613   41.0526  -18.2817 H   0  0  0
   17.8748   43.0644  -18.8751 H   0  0  0
   19.3367   43.0472  -20.8664 H   0  0  0
   24.9202   41.6143  -19.2643 H   0  0  0
   24.5909   43.2677  -17.4618 H   0  0  0
  1  2  2
  2  3  1
  2  4  1
  4  5  1
  4 26  1
  4 27  1
  5  6  1
  5 28  1
  5 29  1
  6  7  2
  6  8  1
  8  9  2
  8 25  1
  9 10  1
  9 30  1
 10 11  2
 10 31  1
 11 12  1
 11 24  1
 12 13  2
 12 14  2
 12 15  1
 15 16  1
 15 32  1
 16 17  1
 16 33  1
 16 34  1
 17 18  1
 17 35  1
 17 36  1
 18 19  2
 18 23  1
 19 20  1
 19 37  1
 20 21  2
 20 38  1
 21 22  1
 21 39  1
 22 23  2
 22 40  1
 23 41  1
 24 25  2
 24 42  1
 25 43  1
M  CHG  1   3  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.50

> <r_i_docking_score>
-4.267

> <L>
0

> <Code>
Z1708097630

> <SMILES>
O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NCCC2=CC=CC=C2)C=C1

> <O>
41

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtPSF0pW0NIMl1bQ0gyXUMoPU8pYzFbY0hdW2NIXWMoW2NIXVtjSF0xKVMoPU8pKD1PKVtOSF1bQ0gyXVtDSDJdYzJbY0hdW2NIXVtjSF1bY0hdW2NIXTI=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0009

> <i_m_Source_File_Index>
7

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
11.782772

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
9

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.170671

> <r_i_glide_ligand_efficiency_sa>
-0.499045

> <r_i_glide_ligand_efficiency_ln>
-1.011354

> <r_i_glide_gscore>
-4.266778

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.240396

> <r_i_glide_hbond>
-0.48

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.818239

> <r_i_glide_evdw>
-26.504995

> <r_i_glide_ecoul>
-10.546917

> <r_i_glide_erotb>
1.181204

> <r_i_glide_esite>
-0.002059

> <r_i_glide_emodel>
-49.667934

> <r_i_glide_energy>
-37.051912

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.644931

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
50

> <i_i_glide_posenum>
975

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.385392

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
0

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   21.1127   43.4402  -22.3012 C   0  0  0
   22.0208   42.7561  -23.0289 C   0  0  0
   22.2854   41.2736  -22.7519 C   0  0  0
   23.6180   41.0731  -22.1491 N   0  0  0
   23.8398   40.1368  -20.6880 S   0  0  0
   22.8425   39.0587  -20.6790 O   0  0  0
   25.2720   39.8386  -20.5851 O   0  0  0
   23.4366   41.2502  -19.3423 C   0  0  0
   24.4364   42.0456  -18.7810 C   0  0  0
   24.1304   42.8978  -17.7218 C   0  0  0
   22.8198   42.9555  -17.2236 C   0  0  0
   22.5116   43.8511  -16.0612 C   0  0  0
   23.3548   44.5567  -15.5043 O   0  0  0
   21.0553   43.8447  -15.5575 C   0  0  0
   20.7405   44.7944  -14.3741 C   0  0  0
   21.0116   46.2795  -14.6634 C   0  0  0
   21.0229   46.6442  -15.8628 O   0  0  0
   21.2112   47.0154  -13.6744 O   0  5  0
   21.8184   42.1583  -17.8011 C   0  0  0
   22.1304   41.3069  -18.8597 C   0  0  0
   22.8146   43.4072  -24.1472 C   0  0  0
   22.6513   44.7762  -24.4516 C   0  0  0
   23.3889   45.3605  -25.4780 C   0  0  0
   24.2902   44.5983  -26.2096 C   0  0  0
   24.4614   43.2498  -25.9267 C   0  0  0
   23.7303   42.6524  -24.9027 C   0  0  0
   20.5606   42.9549  -21.5084 H   0  0  0
   20.9093   44.4806  -22.4804 H   0  0  0
   21.5310   40.8765  -22.0646 H   0  0  0
   22.1976   40.6697  -23.6555 H   0  0  0
   24.4377   41.4790  -22.6063 H   0  0  0
   25.4482   41.9955  -19.1590 H   0  0  0
   24.9080   43.5026  -17.2789 H   0  0  0
   20.4002   44.0877  -16.3913 H   0  0  0
   20.8100   42.8273  -15.2572 H   0  0  0
   19.6937   44.7022  -14.0924 H   0  0  0
   21.2773   44.4786  -13.4810 H   0  0  0
   20.8079   42.1862  -17.4287 H   0  0  0
   21.3627   40.6866  -19.2990 H   0  0  0
   21.9581   45.3815  -23.8946 H   0  0  0
   23.2579   46.4097  -25.7087 H   0  0  0
   24.8574   45.0582  -27.0057 H   0  0  0
   25.1611   42.6637  -26.5014 H   0  0  0
   23.8773   41.6073  -24.6969 H   0  0  0
  1  2  2
  1 27  1
  1 28  1
  2  3  1
  2 21  1
  3  4  1
  3 29  1
  3 30  1
  4  5  1
  4 31  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 34  1
 14 35  1
 15 16  1
 15 36  1
 15 37  1
 16 17  2
 16 18  1
 19 20  2
 19 38  1
 20 39  1
 21 22  2
 21 26  1
 22 23  1
 22 40  1
 23 24  2
 23 41  1
 24 25  1
 24 42  1
 25 26  2
 25 43  1
 26 44  1
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.30

> <r_i_docking_score>
-4.728

> <L>
0

> <Code>
Z2111726768

> <SMILES>
C=C(CNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
54

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKD1bQ0gyXSlbQ0gyXVtOSF1TKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0017

> <i_m_Source_File_Index>
8

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0011

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.953061

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
10

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.181841

> <r_i_glide_ligand_efficiency_sa>
-0.538704

> <r_i_glide_ligand_efficiency_ln>
-1.110325

> <r_i_glide_gscore>
-4.727872

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.259909

> <r_i_glide_hbond>
-0.515785

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-1.097707

> <r_i_glide_evdw>
-24.849703

> <r_i_glide_ecoul>
-11.429183

> <r_i_glide_erotb>
1.114046

> <r_i_glide_esite>
-0.011655

> <r_i_glide_emodel>
-52.507259

> <r_i_glide_energy>
-36.278886

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.753805

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
398

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.491897

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   21.7378   36.6360  -21.1143 C   0  0  0
   22.8116   36.7825  -20.2987 C   0  0  0
   23.5044   38.1491  -20.1085 C   0  0  0
   23.0209   39.2218  -21.0025 N   0  0  0
   23.9309   40.7193  -21.0777 S   0  0  0
   25.3633   40.3815  -21.0590 O   0  0  0
   23.3597   41.5093  -22.1664 O   0  0  0
   23.5499   41.5991  -19.5524 C   0  0  0
   24.5694   42.2357  -18.8487 C   0  0  0
   24.2700   42.9476  -17.6830 C   0  0  0
   22.9493   43.0005  -17.2184 C   0  0  0
   22.6423   43.7705  -15.9654 C   0  0  0
   23.5047   44.3626  -15.3033 O   0  0  0
   21.1602   43.7940  -15.5140 C   0  0  0
   20.8263   44.7685  -14.3459 C   0  0  0
   21.1040   46.2528  -14.6523 C   0  0  0
   21.2068   46.5823  -15.8541 O   0  0  0
   21.2116   47.0195  -13.6744 O   0  5  0
   21.9304   42.3430  -17.9349 C   0  0  0
   22.2314   41.6473  -19.0974 C   0  0  0
   23.3964   35.6155  -19.5353 C   0  0  0
   22.7800   34.3445  -19.5630 C   0  0  0
   23.3263   33.2794  -18.8530 C   0  0  0
   24.4881   33.4589  -18.1103 C   0  0  0
   25.1097   34.7007  -18.0743 C   0  0  0
   24.5708   35.7769  -18.7748 C   0  0  0
   21.3328   37.4787  -21.6530 H   0  0  0
   21.2587   35.6854  -21.2525 H   0  0  0
   23.3633   38.4675  -19.0784 H   0  0  0
   24.5725   38.0362  -20.3071 H   0  0  0
   22.0109   39.3504  -21.0301 H   0  0  0
   25.5902   42.1860  -19.2062 H   0  0  0
   25.0612   43.4500  -17.1369 H   0  0  0
   20.5247   44.0686  -16.3527 H   0  0  0
   20.8849   42.7785  -15.2268 H   0  0  0
   19.7819   44.6667  -14.0747 H   0  0  0
   21.3522   44.4921  -13.4359 H   0  0  0
   20.9037   42.3775  -17.5874 H   0  0  0
   21.4454   41.1542  -19.6543 H   0  0  0
   21.8792   34.1849  -20.1299 H   0  0  0
   22.8488   32.3126  -18.8755 H   0  0  0
   24.9106   32.6315  -17.5602 H   0  0  0
   26.0104   34.8328  -17.4938 H   0  0  0
   25.0728   36.7313  -18.7329 H   0  0  0
  1  2  2
  1 27  1
  1 28  1
  2  3  1
  2 21  1
  3  4  1
  3 29  1
  3 30  1
  4  5  1
  4 31  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 34  1
 14 35  1
 15 16  1
 15 36  1
 15 37  1
 16 17  2
 16 18  1
 19 20  2
 19 38  1
 20 39  1
 21 22  2
 21 26  1
 22 23  1
 22 40  1
 23 24  2
 23 41  1
 24 25  1
 24 42  1
 25 26  2
 25 43  1
 26 44  1
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.42

> <r_i_docking_score>
-4.508

> <L>
0

> <Code>
Z2111726768

> <SMILES>
C=C(CNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
55

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKD1bQ0gyXSlbQ0gyXVtOSF1TKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0017

> <i_m_Source_File_Index>
8

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0011

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.953061

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
10

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.173388

> <r_i_glide_ligand_efficiency_sa>
-0.513661

> <r_i_glide_ligand_efficiency_ln>
-1.05871

> <r_i_glide_gscore>
-4.508089

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.411449

> <r_i_glide_hbond>
-0.573579

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
-0.408765

> <r_i_glide_evdw>
-27.124483

> <r_i_glide_ecoul>
-12.417678

> <r_i_glide_erotb>
1.114046

> <r_i_glide_esite>
-0.009467

> <r_i_glide_emodel>
-52.823202

> <r_i_glide_energy>
-39.542161

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
4.661173

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
165

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.485105

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
Enamine REAL
  MOLSOFT 03062010423D

 44 45  0  0  0  0  0  0  0  0999 V2000
   26.6941   37.4777  -18.2297 C   0  0  0
   25.4062   37.3229  -18.5976 C   0  0  0
   24.5023   38.5376  -18.7923 C   0  0  0
   24.0296   38.7375  -20.1832 N   0  0  0
   24.0618   40.3693  -20.8444 S   0  0  0
   25.4580   40.6837  -21.1803 O   0  0  0
   23.0063   40.4576  -21.8599 O   0  0  0
   23.5934   41.4014  -19.4531 C   0  0  0
   24.5636   42.1793  -18.8083 C   0  0  0
   24.2104   42.9591  -17.7129 C   0  0  0
   22.8918   42.9580  -17.2482 C   0  0  0
   22.5497   43.7990  -16.0458 C   0  0  0
   23.3809   44.4723  -15.4359 O   0  0  0
   21.0727   43.7893  -15.5886 C   0  0  0
   20.7370   44.7739  -14.4255 C   0  0  0
   21.0675   46.2523  -14.6818 C   0  0  0
   21.1816   46.6232  -15.8776 O   0  0  0
   21.2113   46.9773  -13.6753 O   0  5  0
   21.9170   42.1773  -17.9007 C   0  0  0
   22.2751   41.4011  -19.0031 C   0  0  0
   24.7993   35.9524  -18.8173 C   0  0  0
   25.5482   34.7803  -18.5763 C   0  0  0
   24.9765   33.5281  -18.7749 C   0  0  0
   23.6664   33.4190  -19.2164 C   0  0  0
   22.9109   34.5606  -19.4601 C   0  0  0
   23.4694   35.8244  -19.2644 C   0  0  0
   27.1089   38.4647  -18.0731 H   0  0  0
   27.3512   36.6433  -18.0760 H   0  0  0
   23.6284   38.4723  -18.1299 H   0  0  0
   25.0470   39.4279  -18.4621 H   0  0  0
   23.1575   38.2382  -20.3860 H   0  0  0
   25.5822   42.1733  -19.1594 H   0  0  0
   24.9659   43.5451  -17.2115 H   0  0  0
   20.4253   44.0073  -16.4344 H   0  0  0
   20.8410   42.7715  -15.2728 H   0  0  0
   19.6807   44.7044  -14.1912 H   0  0  0
   21.2174   44.4333  -13.5090 H   0  0  0
   20.8977   42.1675  -17.5517 H   0  0  0
   21.5335   40.7878  -19.4983 H   0  0  0
   26.5679   34.8473  -18.2233 H   0  0  0
   25.5553   32.6376  -18.5832 H   0  0  0
   23.2279   32.4453  -19.3676 H   0  0  0
   21.8913   34.4683  -19.7961 H   0  0  0
   22.8780   36.6957  -19.4548 H   0  0  0
  1  2  2
  1 27  1
  1 28  1
  2  3  1
  2 21  1
  3  4  1
  3 29  1
  3 30  1
  4  5  1
  4 31  1
  5  6  2
  5  7  2
  5  8  1
  8  9  2
  8 20  1
  9 10  1
  9 32  1
 10 11  2
 10 33  1
 11 12  1
 11 19  1
 12 13  2
 12 14  1
 14 15  1
 14 34  1
 14 35  1
 15 16  1
 15 36  1
 15 37  1
 16 17  2
 16 18  1
 19 20  2
 19 38  1
 20 39  1
 21 22  2
 21 26  1
 22 23  1
 22 40  1
 23 24  2
 23 41  1
 24 25  1
 24 42  1
 25 26  2
 25 43  1
 26 44  1
M  CHG  1  18  -1
M  END
> <s_m_entry_name>
glide-dock_SP_2.62

> <r_i_docking_score>
-3.899

> <L>
0

> <Code>
Z2111726768

> <SMILES>
C=C(CNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)O)C=C1)C1=CC=CC=C1

> <O>
56

> <r_pdb_PDB_CRYST1_alpha>
0

> <chiral_flag>
0

> <version>
0

> <r_pdb_PDB_CRYST1_gamma>
0

> <i_lp_mmshare_version>
45011

> <i_pdb_PDB_CRYST1_z>
0

> <i_f3d_flags>
0

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFDKD1bQ0gyXSlbQ0gyXVtOSF1TKD1PKSg9TyljMltjSF1bY0hdYyhbY0hdW2NIXTIpQyg9TylbQ0gyXVtDSDJdQyg9TylbT0hd

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjMnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <s_m_Source_File>
ligprep_3.sdf

> <r_lp_tautomer_probability>
1.

> <r_epik_Ionization_Penalty>
  0.0017

> <i_m_Source_File_Index>
8

> <s_ppw_entry_id_backup>
0

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <b_ppw_prepared>
0

> <r_epik_Ionization_Penalty_Neutral>
  0.0011

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000528

> <b_ppw_assigned_bond_orders>
0

> <b_ppw_added_hydrogens>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <b_ppw_treated_metals>
0

> <s_lp_Force_Field>
OPLS3e

> <b_ppw_created_disulfur>
0

> <b_ppw_deleted_far_waters>
0

> <r_lp_Energy>
13.953061

> <b_lp_Chiralities_Consistent>
1

> <b_ppw_ran_protassign>
0

> <s_lp_Variant>
Enamine REAL-1

> <s_i_glide_gridfile>
glide-grid_1

> <i_i_glide_lignum>
10

> <i_i_glide_rotatable_bonds>
9

> <r_i_glide_ligand_efficiency>
-0.149964

> <r_i_glide_ligand_efficiency_sa>
-0.444267

> <r_i_glide_ligand_efficiency_ln>
-0.915682

> <r_i_glide_gscore>
-3.89906

> <r_i_target_temperature>
0

> <r_i_glide_lipo>
-1.281933

> <r_i_glide_hbond>
-0.532905

> <b_ppw_ran_impref>
0

> <r_i_glide_metal>
0

> <s_m_job_name>
glide-dock_SP_2

> <i_glide_grid_version>
0

> <r_i_glide_rewards>
0.282213

> <r_i_glide_evdw>
-28.153196

> <r_i_glide_ecoul>
-13.77253

> <r_i_glide_erotb>
1.114046

> <r_i_glide_esite>
-0.006943

> <r_i_glide_emodel>
-51.415408

> <r_i_glide_energy>
-41.925726

> <r_glide_gridbox_ligxrange>
0

> <r_i_glide_einternal>
3.359709

> <r_glide_gridbox_ligyrange>
0

> <r_i_glide_intrahb_reward>
0.

> <r_glide_gridbox_ligzrange>
0

> <i_i_glide_confnum>
138

> <i_i_glide_posenum>
127

> <b_glide_receptor>
0

> <r_i_glide_eff_state_penalty>
0.

> <r_i_glide_rmsd>
0.516673

> <b_glide_conssat_A_ARG_221_H_hbond_>
1

> <b_glide_conssat_A_TYR_261_HH_hbond_>
1

> <b_glide_conssat_A_ARG_221_HH11_hbond_>
1

> <b_glide_conssat_A_ARG_221_HE_hbond_>
1

> <s_m_subgroup_title>
glide-dock_SP_2_pv1

> <s_m_subgroupid>
glide-dock_SP_2_pv1

> <b_m_subgroup_collapsed>
1

$$$$
