ver_1.2
     THINK          3D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <submitter_name>  (1) 
Keith Davies

>  <submitter_email>  (1) 
keith.davies@treweren.com

>  <submitter_institution>  (1) 
Treweren Consultants

>  <generation_date>  (1) 
2020-05-13

>  <method>  (1) 
THINK rigid side-chains; 3 centre pharmacophore; warp:20; tolerance:1.0

>  <original SMILES>  (1) 
molecule smiles

>  <ref_url>  (1) 
https://discuss.postera.ai/t/think-docking-and-scoring-of-fragments-to-13-may2020/1419

>  <ref_mols>  (1) 
reference molecules

>  <ref_pdb>  (1) 
All ligands were evaluated against Mpro-x1093_0

>  <Name>  (1) 
Moonshot compound ID (text)

>  <G-TOT>  (1) 
Adapted ChemScore (float)

>  <RESIDUE_1>  (1)
Pharmacophore first residue (text)

>  <RESIDUE_2>  (1)
Pharmacophore second residue (text)

>  <RESIDUE_3>  (1)
Pharmacophore third residue (text)

>  <RESIDUE_4>  (1)
Pharmacophore fourth residue (text)

$$$$
KEI-TRE-d5e2018a-2
  THINK    52020    3D                        KEI-TRE-D5E2018A-2(1)
 
 42 43                        999 V2000
   10.4756   -0.7098   21.8318 C      0  0  0         999     1
    9.8265    0.5138   22.0806 O      0  0  0         999     2
    8.8465    0.6685   21.0831 C      0  0  0         999     3
    8.6847   -0.3197   20.0962 C      0  0  0         999     4
    7.7056   -0.1645   19.0980 C      0  0  0         999     5
    6.8873    0.9786   19.0857 C      0  0  0         999     6
    5.8922    1.1357   18.0708 N      3  0  0         999     7
    5.1068    2.2335   18.0598 O      0  0  0         999     8
    5.7382    0.1859   17.1238 O      5  0  0           1  1344
    7.0485    1.9687   20.0735 C      0  0  0         999    10
    8.0271    1.8132   21.0725 C      0  0  0         999    11
    8.1892    2.8181   22.0767 N      0  0  0         999    12
    9.1838    2.6602   23.0919 C      0  0  0         999    13
   10.4726    3.2682   22.6332 C      0  0  0         999    14
   11.2688    2.5899   22.0287 O      0  0  0         999    15
   10.7444    4.5698   22.8941 N      0  0  0           1  1822
   11.9770    5.1452   22.4535 C      0  0  0         999    17
   12.9096    4.3658   21.7499 C      0  0  0         999    18
   14.1092    4.9772   21.3450 C      0  0  0         999    19
   14.3164    6.3383   21.6490 C      0  0  0         999    20
   13.4161    7.0906   22.3224 N      0  0  0         999    21
   12.2648    6.4990   22.7222 C      0  0  0         999    22
    7.0192    4.4523   22.0614 S      0  0  0         999    23
    7.8140    5.7442   21.0651 C      0  0  0         999    24
    5.7575    4.1193   21.4760 O      0  0  0           3  1628
    6.8244    4.9217   23.3981 O      0  0  0         999    26
   11.2422   -0.8781   22.5741 H      0  0  0         999    27
    9.7544   -1.5124   21.8736 H      0  0  0         999    28
   10.9262   -0.6832   20.8509 H      0  0  0         999    29
    9.2953   -1.1739   20.1040 H      0  0  0         999    30
    7.5858   -0.9035   18.3613 H      0  0  0         999    31
    6.4383    2.8231   20.0648 H      0  0  0         999    32
    8.8562    3.1533   23.9952 H      0  0  0         999    33
    9.3322    1.6090   23.2894 H      0  0  0         999    34
   10.1025    5.1114   23.3798 H      0  0  0         999    35
   12.7170    3.3566   21.5329 H      0  0  0         999    36
   14.8384    4.4297   20.8248 H      0  0  0         999    37
   15.2120    6.7892   21.3382 H      0  0  0         999    38
   11.5608    7.0700   23.2516 H      0  0  0         999    39
    7.1964    6.6298   21.0475 H      0  0  0         999    40
    7.9527    5.3840   20.0564 H      0  0  0         999    41
    8.7752    5.9865   21.4939 H      0  0  0         999    42
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6 10  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 10 32  1  0
 11 12  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 35  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 36  1  0
 19 20  1  0
 19 37  1  0
 20 21  2  0
 20 38  1  0
 21 22  1  0
 22 39  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  CHG  2   7   1   9  -1
M  END
>  <Name>  (2)
KEI-TRE-d5e2018a-2
 
>  <G-TOT>  (2)
-52.789
 
>  <RESIDUE_1>  (2)
SER(144)A
 
>  <RESIDUE_2>  (2)
GLU(166)A
 
>  <RESIDUE_3>  (2)
GLN(189)A
 
>  <original SMILES>  (2)
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O
 
>  <ref_mols>  (2)
x0678_0
 
>  <ref_pdb>  (2)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-4
  THINK    52020    3D                        KEI-TRE-D5E2018A-4(1)
 
 38 39                        999 V2000
    7.8203    5.7483   21.0522 C      0  0  0         999     1
    7.0211    4.4605   22.0505 S      0  0  0         999     2
    6.8642    4.9366   23.3900 O      0  0  0         999     3
    5.7424    4.1404   21.4966 O      0  0  0           3  1628
    8.1863    2.8225   22.0670 N      0  0  0         999     5
    9.1824    2.6575   23.0797 C      0  0  0         999     6
   10.4731    3.2602   22.6188 C      0  0  0         999     7
   11.2710    2.5865   22.0113 O      0  0  0         999     8
   10.7461    4.5602   22.8838 N      0  0  0           1  1822
   11.9790    5.1360   22.4436 C      0  0  0         999    10
   12.9096    4.3571   21.7370 C      0  0  0         999    11
   14.1096    4.9677   21.3322 C      0  0  0         999    12
   14.3195    6.3273   21.6400 C      0  0  0         999    13
   13.4210    7.0796   22.3164 N      0  0  0         999    14
   12.2694    6.4886   22.7159 C      0  0  0         999    15
    8.0253    1.8142   21.0664 C      0  0  0         999    16
    8.8434    0.6705   21.0829 C      0  0  0         999    17
    8.6869   -0.3220   20.0984 C      0  0  0         999    18
    7.7119   -0.1723   19.0963 C      0  0  0         999    19
    6.8928    0.9723   19.0787 C      0  0  0         999    20
    5.9016    1.1264   18.0594 N      3  0  0         999    21
    5.1154    2.2241   18.0426 O      0  0  0         999    22
    5.7516    0.1744   17.1136 O      5  0  0           1  1344
    7.0486    1.9646   20.0638 C      0  0  0         999    24
    7.9462    5.4035   20.0364 H      0  0  0         999    25
    7.2057    6.6369   21.0549 H      0  0  0         999    26
    8.7870    5.9803   21.4739 H      0  0  0         999    27
    9.3266    1.6046   23.2726 H      0  0  0         999    28
    8.8593    3.1485   23.9859 H      0  0  0         999    29
   10.1055    5.1010   23.3717 H      0  0  0         999    30
   12.7151    3.3489   21.5171 H      0  0  0         999    31
   14.8372    4.4202   20.8097 H      0  0  0         999    32
   15.2157    6.7779   21.3296 H      0  0  0         999    33
   11.5668    7.0594   23.2479 H      0  0  0         999    34
    9.5715    0.5576   21.8308 H      0  0  0         999    35
    9.2982   -1.1755   20.1118 H      0  0  0         999    36
    7.5954   -0.9130   18.3617 H      0  0  0         999    37
    6.4362    2.8176   20.0515 H      0  0  0         999    38
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  2  0
 13 33  1  0
 14 15  1  0
 15 34  1  0
 16 17  1  0
 16 24  2  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 19 37  1  0
 20 24  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 24 38  1  0
M  CHG  2  21   1  23  -1
M  END
>  <Name>  (3)
KEI-TRE-d5e2018a-4
 
>  <G-TOT>  (3)
-50.72
 
>  <RESIDUE_1>  (3)
SER(144)A
 
>  <RESIDUE_2>  (3)
GLU(166)A
 
>  <RESIDUE_3>  (3)
GLN(189)A
 
>  <original SMILES>  (3)
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1
 
>  <ref_mols>  (3)
x0678_0
 
>  <ref_pdb>  (3)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-9
  THINK    52020    3D                        KEI-TRE-D5E2018A-9(30)
 
 41 43                        999 V2000
    7.8495    3.4677   22.6777 O      0  0  0         999  1628
    8.8768    2.8594   22.4933 C      0  0  0         999     2
   10.0680    3.4397   22.7772 N      0  0  0           1  1624
   10.1090    4.7720   23.2951 C      0  0  0         999     4
    8.9178    5.4841   23.5103 C      0  0  0         999     5
    9.0133    6.7931   24.0144 C      0  0  0         999     6
   10.2891    7.3251   24.2914 C      0  0  0         999     7
   11.4366    6.6377   24.0889 N      0  0  0         999     8
   11.3456    5.3803   23.5932 C      0  0  0         999     9
    8.8340    1.4647   21.9513 C      0  0  0         999    10
    7.5972    0.8553   21.6763 C      0  0  0         999    11
    7.5554   -0.4558   21.1677 C      0  0  0         999    12
    5.9577   -1.2406   20.8134 S      0  0  0         999    13
    6.0962   -2.6592   20.9289 O      0  0  0           1  1335
    4.9915   -0.7856   21.7644 O      0  0  0         999    15
    5.4701   -0.8503   19.2937 N      0  0  0         999    16
    5.3072    0.6602   19.1862 C      0  0  0         999    17
    4.8903    1.0397   17.7715 C      0  0  0         999    18
    5.9500    0.5849   16.7765 O      0  0  0           1  1344
    6.1213   -0.9265   16.8526 C      0  0  0         999    20
    6.5541   -1.3316   18.2555 C      0  0  0         999    21
    8.7504   -1.1586   20.9338 C      0  0  0         999    22
    9.9893   -0.5494   21.2089 C      0  0  0         999    23
   10.0311    0.7622   21.7165 C      0  0  0         999    24
   11.2457    1.3600   21.9843 F      0  0  0         999    25
   10.8929    2.9513   22.6292 H      0  0  0         999    26
    7.9841    5.0518   23.3011 H      0  0  0         999    27
    8.1487    7.3649   24.1816 H      0  0  0         999    28
   10.3517    8.3012   24.6731 H      0  0  0         999    29
   12.2290    4.8383   23.4247 H      0  0  0         999    30
    6.7039    1.3792   21.8505 H      0  0  0         999    31
    4.5504    0.9892   19.8830 H      0  0  0         999    32
    6.2454    1.1394   19.4239 H      0  0  0         999    33
    4.7755    2.1117   17.7073 H      0  0  0         999    34
    3.9498    0.5641   17.5355 H      0  0  0         999    35
    6.8726   -1.2379   16.1420 H      0  0  0         999    36
    5.1830   -1.4057   16.6149 H      0  0  0         999    37
    6.6477   -2.4064   18.3061 H      0  0  0         999    38
    7.5048   -0.8744   18.4869 H      0  0  0         999    39
    8.7189   -2.1371   20.5543 H      0  0  0         999    40
   10.8823   -1.0737   21.0352 H      0  0  0         999    41
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 11 31  1  0
 12 22  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 32  1  0
 17 33  1  0
 18 19  1  0
 18 34  1  0
 18 35  1  0
 19 20  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 23  2  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 24 25  1  0
M  END
>  <Name>  (4)
KEI-TRE-d5e2018a-9
 
>  <G-TOT>  (4)
-49.454
 
>  <RESIDUE_1>  (4)
GLY(143)A
 
>  <RESIDUE_2>  (4)
SER(144)A
 
>  <RESIDUE_3>  (4)
GLU(166)A
 
>  <original SMILES>  (4)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
 
>  <ref_mols>  (4)
x0678_0
 
>  <ref_pdb>  (4)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-6
  THINK    52020    3D                        KEI-TRE-D5E2018A-6(1)
 
 34 36                        999 V2000
    8.4248    1.0349   20.9830 O      0  0  0           1  1621
    7.7118    1.8876   21.4559 C      0  0  0         999     2
    8.0801    2.5136   22.7649 C      0  0  0         999     3
    8.8001    1.5663   23.5581 N      0  0  0         999     4
    8.1186    0.5900   24.5383 C      0  0  0         999     5
    7.1561    0.8920   25.2029 O      0  0  0           1  1823
    8.7722   -0.8040   24.5961 C      0  0  0         999     7
   10.3066   -0.7749   24.7407 O      0  0  0         999     8
   10.9612    0.3603   24.0066 C      0  0  0         999     9
   12.3598    0.2889   23.8828 C      0  0  0         999    10
   13.0651    1.3290   23.2502 C      0  0  0         999    11
   12.3723    2.4414   22.7409 C      0  0  0         999    12
   13.2666    3.7592   21.9392 Cl     0  0  0         999    13
   10.9719    2.5137   22.8643 C      0  0  0         999    14
   10.2665    1.4731   23.4961 C      0  0  0         999    15
    6.5872    2.2745   20.8065 N      0  0  0         999    16
    6.2405    1.6730   19.5564 C      0  0  0         999    17
    5.0762    2.0703   18.8791 C      0  0  0         999    18
    4.7770    1.4429   17.6570 C      0  0  0         999    19
    5.6578    0.4596   17.1624 C      0  0  0         999    20
    6.7822    0.0801   17.8121 N      0  0  0           1  1344
    7.0653    0.6767   18.9948 C      0  0  0         999    22
    7.1819    2.8097   23.2866 H      0  0  0         999    23
    8.6983    3.3815   22.5889 H      0  0  0         999    24
    8.3514   -1.3554   25.4240 H      0  0  0         999    25
    8.5294   -1.3283   23.6836 H      0  0  0         999    26
   12.8784   -0.5413   24.2629 H      0  0  0         999    27
   14.1097    1.2746   23.1584 H      0  0  0         999    28
   10.4537    3.3444   22.4849 H      0  0  0         999    29
    6.0173    2.9596   21.1897 H      0  0  0         999    30
    4.4481    2.8134   19.2736 H      0  0  0         999    31
    3.9119    1.7025   17.1216 H      0  0  0         999    32
    5.4304   -0.0001   16.2461 H      0  0  0         999    33
    7.9313    0.3864   19.5128 H      0  0  0         999    34
  1  2  2  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  3 23  1  0
  3 24  1  0
  4  5  1  0
  4 15  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 25  1  0
  7 26  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 27  1  0
 11 12  1  0
 11 28  1  0
 12 14  2  0
 12 13  1  0
 14 15  1  0
 14 29  1  0
 16 17  1  0
 16 30  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 31  1  0
 19 20  1  0
 19 32  1  0
 20 21  2  0
 20 33  1  0
 21 22  1  0
 22 34  1  0
M  END
>  <Name>  (5)
KEI-TRE-d5e2018a-6
 
>  <G-TOT>  (5)
-48.213
 
>  <RESIDUE_1>  (5)
SER(144)A
 
>  <RESIDUE_2>  (5)
GLU(166)A
 
>  <RESIDUE_3>  (5)
GLN(189)A
 
>  <original SMILES>  (5)
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1
 
>  <ref_mols>  (5)
x0678_0
 
>  <ref_pdb>  (5)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-7
  THINK    52020    3D                        KEI-TRE-D5E2018A-7(1)
 
 41 42                        999 V2000
    5.0081    2.2958   17.9718 C      0  0  0         999     1
    5.8793    1.0785   18.0026 C      0  0  0         999     2
    5.7478    0.2198   17.1631 O      0  0  0           1  1344
    6.9138    0.9252   19.0740 C      0  0  0         999     4
    7.7317   -0.2179   19.1036 C      0  0  0         999     5
    8.7034   -0.3628   20.1111 C      0  0  0         999     6
    8.8572    0.6350   21.0895 C      0  0  0         999     7
    8.0384    1.7799   21.0608 C      0  0  0         999     8
    8.1934    2.7950   22.0563 N      0  0  0         999     9
    9.1799    2.6466   23.0807 C      0  0  0         999    10
   10.4724    3.2499   22.6263 C      0  0  0         999    11
   11.2736    2.5658   22.0352 O      0  0  0         999    12
   10.7419    4.5541   22.8763 N      0  0  0           1  1822
   11.9782    5.1252   22.4401 C      0  0  0         999    14
   12.9169    4.3393   21.7525 C      0  0  0         999    15
   14.1195    4.9469   21.3522 C      0  0  0         999    16
   14.3240    6.3106   21.6444 C      0  0  0         999    17
   13.4180    7.0691   22.3022 N      0  0  0         999    18
   12.2635    6.4817   22.6980 C      0  0  0         999    19
    7.0245    4.4291   22.0158 S      0  0  0         999    20
    7.8274    5.7109   21.0115 C      0  0  0         999    21
    6.8558    4.9170   23.3494 O      0  0  0         999    22
    5.7504    4.1011   21.4546 O      0  0  0           3  1628
    7.0677    1.9254   20.0528 C      0  0  0         999    24
    4.3274    2.2339   17.1356 H      0  0  0         999    25
    5.6253    3.1758   17.8670 H      0  0  0         999    26
    4.4447    2.3584   18.8910 H      0  0  0         999    27
    7.6179   -0.9638   18.3733 H      0  0  0         999    28
    9.3139   -1.2170   20.1318 H      0  0  0         999    29
    9.5824    0.5264   21.8410 H      0  0  0         999    30
    9.3272    1.5967   23.2874 H      0  0  0         999    31
    8.8454    3.1467   23.9782 H      0  0  0         999    32
   10.0962    5.1004   23.3514 H      0  0  0         999    33
   12.7263    3.3280   21.5438 H      0  0  0         999    34
   14.8535    4.3942   20.8435 H      0  0  0         999    35
   15.2226    6.7585   21.3364 H      0  0  0         999    36
   11.5546    7.0577   23.2158 H      0  0  0         999    37
    7.2101    6.5964   20.9808 H      0  0  0         999    38
    8.7857    5.9569   21.4446 H      0  0  0         999    39
    7.9724    5.3405   20.0072 H      0  0  0         999    40
    6.4580    2.7800   20.0306 H      0  0  0         999    41
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 24  2  0
  5  6  2  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  7  8  2  0
  7 30  1  0
  8 24  1  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 31  1  0
 10 32  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 34  1  0
 16 17  1  0
 16 35  1  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 19 37  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END
>  <Name>  (6)
KEI-TRE-d5e2018a-7
 
>  <G-TOT>  (6)
-47.989
 
>  <RESIDUE_1>  (6)
SER(144)A
 
>  <RESIDUE_2>  (6)
GLU(166)A
 
>  <RESIDUE_3>  (6)
GLN(189)A
 
>  <original SMILES>  (6)
CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (6)
x0678_0
 
>  <ref_pdb>  (6)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-83
  THINK    52020    3D                        KEI-TRE-D5E2018A-83(1)
 
 39 42                        999 V2000
    7.2231   -4.7643   29.0665 O      0  0  0         999     1
    7.5064   -5.4726   28.1296 C      0  0  0         999     2
    7.7598   -6.7887   28.3275 N      0  0  0           3   331
    7.6920   -7.3397   29.6455 C      0  0  0         999     4
    7.3630   -6.5211   30.7381 C      0  0  0         999     5
    7.3165   -7.1102   32.0138 C      0  0  0         999     6
    7.5873   -8.4882   32.1381 C      0  0  0         999     7
    7.8993   -9.2782   31.0850 N      0  0  0         999     8
    7.9547   -8.7087   29.8572 C      0  0  0         999     9
    7.5772   -4.8958   26.7501 C      0  0  0         999    10
    7.9069   -5.7199   25.6597 C      0  0  0         999    11
    7.9747   -5.1789   24.3628 C      0  0  0         999    12
    7.7130   -3.8132   24.1552 C      0  0  0         999    13
    7.3968   -3.0221   25.2001 C      0  0  0         999    14
    7.3140   -3.5285   26.5431 C      0  0  0         999    15
    7.1279   -1.6061   24.7333 C      0  0  0         999    16
    6.8597   -0.6434   25.4120 O      0  0  0           1  1823
    7.2674   -1.6646   23.2561 N      0  0  0         999    18
    6.9764   -0.5960   22.3514 C      0  0  0         999    19
    6.5282   -1.1686   21.0429 C      0  0  0         999    20
    6.7196   -0.5682   19.8040 C      0  0  0         999    21
    6.1322   -1.4624   18.8337 C      0  0  0         999    22
    5.6311   -2.5372   19.5601 C      0  0  0         999    23
    5.8715   -2.3568   20.8925 O      0  0  0           1  1335
    7.7578   -3.0117   22.8703 C      0  0  0         999    25
    8.1127   -3.3849   21.7776 O      0  0  0         999    26
    7.9872   -7.3574   27.5753 H      0  0  0         999    27
    7.1581   -5.4996   30.6064 H      0  0  0         999    28
    7.0839   -6.5336   32.8599 H      0  0  0         999    29
    7.5448   -8.9220   33.0933 H      0  0  0         999    30
    8.2025   -9.3092   29.0322 H      0  0  0         999    31
    8.1027   -6.7401   25.8135 H      0  0  0         999    32
    8.2211   -5.7954   23.5493 H      0  0  0         999    33
    7.0649   -2.8979   27.3448 H      0  0  0         999    34
    6.1896    0.0189   22.7630 H      0  0  0         999    35
    7.8626    0.0025   22.2005 H      0  0  0         999    36
    7.1946    0.3486   19.6125 H      0  0  0         999    37
    6.0919   -1.3284   17.7931 H      0  0  0         999    38
    5.1393   -3.3668   19.1447 H      0  0  0         999    39
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 27  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  7  8  2  0
  7 30  1  0
  8  9  1  0
  9 31  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 25  1  0
 14 15  1  0
 14 16  1  0
 15 34  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 25  1  0
 19 20  1  0
 19 35  1  0
 19 36  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 21 37  1  0
 22 23  2  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 25 26  2  0
M  END
>  <Name>  (7)
KEI-TRE-d5e2018a-83
 
>  <G-TOT>  (7)
-47.367
 
>  <RESIDUE_1>  (7)
CYS(44)A
 
>  <RESIDUE_2>  (7)
GLY(143)A
 
>  <RESIDUE_3>  (7)
GLN(189)A
 
>  <original SMILES>  (7)
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
 
>  <ref_mols>  (7)
x0678_0
 
>  <ref_pdb>  (7)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-52
  THINK    52020    3D                        KEI-TRE-D5E2018A-52(27)
 
 38 40                        999 V2000
   11.5899    2.0323   22.1752 O      0  0  0         999     1
   10.3821    2.0176   22.1497 C      0  0  0         999     2
    9.6830    3.1122   22.5358 N      0  0  0           1  1624
   10.3747    4.2848   22.9734 C      0  0  0         999     4
   11.7786    4.3089   23.0008 C      0  0  0         999     5
   12.4099    5.4836   23.4458 C      0  0  0         999     6
   11.6134    6.5815   23.8300 C      0  0  0         999     7
   10.2610    6.5603   23.7991 N      0  0  0         999     8
    9.6521    5.4250   23.3805 C      0  0  0         999     9
    9.6581    0.7901   21.6917 C      0  0  0         999    10
    8.2883    0.6729   21.6546 C      0  0  0         999    11
    7.8849   -0.6329   21.1654 C      0  0  0         999    12
    6.1608   -1.1670   20.9733 S      0  0  0         999    13
    6.1016   -2.5888   21.1134 O      0  0  0           1  1335
    5.3658   -0.5615   21.9961 O      0  0  0         999    15
    5.5996   -0.7262   19.4933 N      0  0  0         999    16
    5.6607    0.7897   19.3592 C      0  0  0         999    17
    5.1772    1.2102   17.9776 C      0  0  0         999    18
    6.0574    0.5833   16.9045 O      0  0  0           1  1344
    6.0016   -0.9352   17.0066 C      0  0  0         999    20
    6.4959   -1.3837   18.3755 C      0  0  0         999    21
    8.9765   -1.4129   20.8664 C      0  0  0         999    22
   10.4209   -0.6086   21.1617 S      0  0  0         999    23
    8.7132    3.1004   22.5153 H      0  0  0         999    24
   12.3398    3.4747   22.6979 H      0  0  0         999    25
   13.4573    5.5423   23.4912 H      0  0  0         999    26
   12.0924    7.4572   24.1557 H      0  0  0         999    27
    8.6029    5.3931   23.3583 H      0  0  0         999    28
    7.6205    1.4302   21.9429 H      0  0  0         999    29
    5.0313    1.2413   20.1116 H      0  0  0         999    30
    6.6793    1.1208   19.4983 H      0  0  0         999    31
    5.2225    2.2861   17.8944 H      0  0  0         999    32
    4.1570    0.8830   17.8403 H      0  0  0         999    33
    6.6271   -1.3689   16.2403 H      0  0  0         999    34
    4.9831   -1.2663   16.8674 H      0  0  0         999    35
    6.4282   -2.4592   18.4473 H      0  0  0         999    36
    7.5228   -1.0763   18.5080 H      0  0  0         999    37
    8.9147   -2.3941   20.4977 H      0  0  0         999    38
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  9 28  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 11 29  1  0
 12 22  2  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 30  1  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 18 33  1  0
 19 20  1  0
 20 21  1  0
 20 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 23  1  0
 22 38  1  0
M  END
>  <Name>  (8)
KEI-TRE-d5e2018a-52
 
>  <G-TOT>  (8)
-47.158
 
>  <RESIDUE_1>  (8)
GLY(143)A
 
>  <RESIDUE_2>  (8)
SER(144)A
 
>  <RESIDUE_3>  (8)
GLU(166)A
 
>  <original SMILES>  (8)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
 
>  <ref_mols>  (8)
x0678_0
 
>  <ref_pdb>  (8)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-12
  THINK    52020    3D                        KEI-TRE-D5E2018A-12(2)
 
 50 53                        999 V2000
   11.4912    1.9676   23.2556 C      0  0  0         999     1
   10.2876    2.7904   22.9160 C      0  0  0         999     2
    9.0915    2.1744   22.8494 C      0  0  0         999     3
    9.0356    0.7025   23.1165 C      0  0  0         999     4
   10.0460    0.0998   23.3904 O      0  0  0         999     5
    7.8518    0.0464   23.0510 N      0  0  0         999     6
    7.7986   -1.3596   23.3062 C      0  0  0         999     7
    6.5738   -2.0438   23.2440 C      0  0  0         999     8
    6.5747   -3.4244   23.5100 C      0  0  0         999     9
    7.7966   -4.0590   23.8127 C      0  0  0         999    10
    8.9775   -3.4012   23.8678 N      0  0  0         999    11
    8.9754   -2.0691   23.6220 C      0  0  0         999    12
    7.8066    2.8900   22.5199 C      0  1  0         999    13
    7.1901    2.2580   21.3110 C      0  0  0         999    14
    8.0085    1.6665   20.3326 C      0  0  0         999    15
    7.4303    1.0730   19.1955 C      0  0  0         999    16
    6.0335    1.0705   19.0358 C      0  0  0         999    17
    5.4464    0.4672   17.8799 N      3  0  0         999    18
    4.1050    0.4651   17.7272 O      0  0  0         999  1344
    6.2335   -0.1003   16.9413 O      5  0  0           1  1344
    5.2133    1.6624   20.0149 C      0  0  0         999    21
    5.7914    2.2551   21.1526 C      0  0  0         999    22
    7.9996    4.3604   22.2624 C      0  0  0         999    23
    9.1950    4.9743   22.3283 C      0  0  0         999    24
    9.4104    6.4297   22.0258 C      0  0  0         999    25
    8.1068    7.2503   21.9671 C      0  0  0         999    26
    6.9059    6.4836   21.3807 C      0  0  0         999    27
    6.7071    5.0737   21.9734 C      0  0  0         999    28
    5.6205    4.5899   22.1847 O      0  0  0           3  1628
   10.4774    4.2638   22.6667 N      0  0  0           1  1822
   12.3700    2.5951   23.2715 H      0  0  0         999    31
   11.6171    1.1932   22.5133 H      0  0  0         999    32
   11.3549    1.5155   24.2269 H      0  0  0         999    33
    7.0405    0.5305   22.8310 H      0  0  0         999    34
    5.6841   -1.5395   23.0060 H      0  0  0         999    35
    5.6802   -3.9736   23.4837 H      0  0  0         999    36
    7.7898   -5.0913   24.0044 H      0  0  0         999    37
    9.8843   -1.5452   23.6684 H      0  0  0         999    38
    7.1271    2.7741   23.3513 H      0  0  0         999    39
    9.0518    1.6677   20.4507 H      0  0  0         999    40
    8.0426    0.6317   18.4655 H      0  0  0         999    41
    4.1701    1.6617   19.8962 H      0  0  0         999    42
    5.1794    2.6952   21.8835 H      0  0  0         999    43
   10.0597    6.8533   22.7776 H      0  0  0         999    44
    9.9038    6.5077   21.0683 H      0  0  0         999    45
    8.2774    8.1396   21.3785 H      0  0  0         999    46
    7.8543    7.5544   22.9721 H      0  0  0         999    47
    6.0079    7.0618   21.5402 H      0  0  0         999    48
    7.0575    6.3832   20.3161 H      0  0  0         999    49
   11.3378    4.7087   22.7190 H      0  0  0         999    50
  1  2  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2  3  2  0
  2 30  1  0
  3  4  1  0
  3 13  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 34  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  2  0
 10 37  1  0
 11 12  1  0
 12 38  1  0
 13 14  1  0
 13 23  1  0
 13 39  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 15 40  1  0
 16 17  1  0
 16 41  1  0
 17 21  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 21 42  1  0
 22 43  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 44  1  0
 25 45  1  0
 26 27  1  0
 26 46  1  0
 26 47  1  0
 27 28  1  0
 27 48  1  0
 27 49  1  0
 28 29  2  0
 30 50  1  0
M  CHG  2  18   1  20  -1
M  END
>  <Name>  (9)
KEI-TRE-d5e2018a-12
 
>  <G-TOT>  (9)
-46.607
 
>  <RESIDUE_1>  (9)
SER(144)A
 
>  <RESIDUE_2>  (9)
GLU(166)A
 
>  <RESIDUE_3>  (9)
GLN(189)A
 
>  <original SMILES>  (9)
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
 
>  <ref_mols>  (9)
x0678_0
 
>  <ref_pdb>  (9)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-22
  THINK    52020    3D                        KEI-TRE-D5E2018A-22(33)
 
 41 43                        999 V2000
    7.9978    3.4850   22.6499 O      0  0  0         999  1628
    9.0123    2.8595   22.4530 C      0  0  0         999     2
   10.2175    3.4294   22.6954 N      0  0  0           1  1822
   10.2885    4.7714   23.1841 C      0  0  0         999     4
   11.5346    5.3643   23.4445 C      0  0  0         999     5
   11.5492    6.6835   23.9304 C      0  0  0         999     6
   10.3233    7.3528   24.1215 C      0  0  0         999     7
    9.1228    6.7837   23.8661 N      0  0  0         999     8
    9.1078    5.5089   23.4081 C      0  0  0         999     9
    8.9380    1.4546   21.9413 C      0  0  0         999    10
   10.1192    0.7316   21.6989 C      0  0  0         999    11
   10.0508   -0.5886   21.2169 C      0  0  0         999    12
    8.8013   -1.1866   20.9771 C      0  0  0         999    13
    7.6181   -0.4634   21.2194 C      0  0  0         999    14
    6.0041   -1.2336   20.9090 S      0  0  0         999    15
    6.1215   -2.6496   21.0712 O      0  0  0           1  1335
    5.0561   -0.7312   21.8543 O      0  0  0         999    17
    5.5058   -0.8871   19.3822 N      0  0  0         999    18
    5.3570    0.6208   19.2278 C      0  0  0         999    19
    4.9304    0.9591   17.8055 C      0  0  0         999    20
    5.9757    0.4617   16.8159 O      0  0  0           1  1344
    6.1326   -1.0481   16.9389 C      0  0  0         999    22
    6.5748   -1.4125   18.3499 C      0  0  0         999    23
    7.6864    0.8563   21.7024 C      0  0  0         999    24
   11.0321    2.9271   22.5373 H      0  0  0         999    25
   12.4285    4.8381   23.2812 H      0  0  0         999    26
   12.4582    7.1623   24.1473 H      0  0  0         999    27
   10.3427    8.3397   24.4792 H      0  0  0         999    28
    8.1824    5.0530   23.2125 H      0  0  0         999    29
   11.0531    1.1771   21.8777 H      0  0  0         999    30
   10.9338   -1.1275   21.0363 H      0  0  0         999    31
    8.7506   -2.1717   20.6173 H      0  0  0         999    32
    4.6103    0.9798   19.9207 H      0  0  0         999    33
    6.3022    1.0977   19.4412 H      0  0  0         999    34
    4.8257    2.0296   17.7081 H      0  0  0         999    35
    3.9828    0.4859   17.5937 H      0  0  0         999    36
    6.8739   -1.3899   16.2317 H      0  0  0         999    37
    5.1874   -1.5249   16.7255 H      0  0  0         999    38
    6.6582   -2.4860   18.4343 H      0  0  0         999    39
    7.5323   -0.9580   18.5577 H      0  0  0         999    40
    6.8037    1.3950   21.8845 H      0  0  0         999    41
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  9 29  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 14  2  0
 13 32  1  0
 14 24  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 33  1  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
 21 22  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
M  END
>  <Name>  (10)
KEI-TRE-d5e2018a-22
 
>  <G-TOT>  (10)
-46.37
 
>  <RESIDUE_1>  (10)
GLY(143)A
 
>  <RESIDUE_2>  (10)
SER(144)A
 
>  <RESIDUE_3>  (10)
GLN(189)A
 
>  <original SMILES>  (10)
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
 
>  <ref_mols>  (10)
x0678_0
 
>  <ref_pdb>  (10)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-15
  THINK    52020    3D                        KEI-TRE-D5E2018A-15(17)
 
 43 45                        999 V2000
    6.6756   -7.6352   21.8270 C      0  0  0         999     1
    6.9478   -6.1636   21.7921 C      0  0  0         999     2
    7.5424   -5.6814   20.8576 O      0  0  0           1   312
    6.5272   -5.3725   22.8085 N      0  0  0           1  1309
    6.7872   -3.9667   22.7751 C      0  0  0         999     5
    7.4678   -3.4029   21.6817 C      0  0  0         999     6
    7.7247   -2.0199   21.6488 C      0  0  0         999     7
    7.3012   -1.1998   22.7094 C      0  0  0         999     8
    7.5635    0.2055   22.6740 N      0  0  0         999     9
    8.2773    0.8983   21.5856 C      0  0  0         999    10
    8.4208    2.3832   21.9951 C      0  1  0         999    11
    9.8606    2.7873   21.9276 C      0  0  0         999    12
   10.5907    2.2565   21.1248 O      0  0  0         999    13
   10.3414    3.7415   22.7609 N      0  0  0           1  1624
   11.7177    4.1235   22.6920 C      0  0  0         999    15
   12.5768    3.5088   21.7667 C      0  0  0         999    16
   13.9224    3.9157   21.7441 C      0  0  0         999    17
   14.3445    4.9235   22.6350 C      0  0  0         999    18
   13.5160    5.5194   23.5231 N      0  0  0         999    19
   12.2219    5.1202   23.5526 C      0  0  0         999    20
    7.9222    2.4809   23.4511 C      0  0  0         999    21
    7.1578    1.1627   23.7199 C      0  0  0         999    22
    6.3761    0.9565   24.6175 O      0  0  0         999  1823
    6.6197   -1.7634   23.8045 C      0  0  0         999    24
    6.3619   -3.1462   23.8369 C      0  0  0         999    25
    6.1382   -7.8840   22.7302 H      0  0  0         999    26
    6.0808   -7.9104   20.9686 H      0  0  0         999    27
    7.6109   -8.1747   21.8047 H      0  0  0         999    28
    6.0497   -5.7596   23.5589 H      0  0  0         999    29
    7.7847   -4.0143   20.8890 H      0  0  0         999    30
    8.2331   -1.6000   20.8317 H      0  0  0         999    31
    7.7024    0.8283   20.6740 H      0  0  0         999    32
    9.2528    0.4574   21.4430 H      0  0  0         999    33
    7.8234    3.0105   21.3501 H      0  0  0         999    34
    9.7520    4.1654   23.4043 H      0  0  0         999    35
   12.2249    2.7677   21.1115 H      0  0  0         999    36
   14.6017    3.4763   21.0748 H      0  0  0         999    37
   15.3496    5.2260   22.6079 H      0  0  0         999    38
   11.5699    5.5698   24.2420 H      0  0  0         999    39
    7.2485    3.3192   23.5498 H      0  0  0         999    40
    8.7552    2.5817   24.1311 H      0  0  0         999    41
    6.3037   -1.1518   24.5974 H      0  0  0         999    42
    5.8522   -3.5662   24.6532 H      0  0  0         999    43
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 24  2  0
  8  9  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 21  1  0
 11 34  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 35  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 18 19  2  0
 18 38  1  0
 19 20  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  2  0
 24 25  1  0
 24 42  1  0
 25 43  1  0
M  END
>  <Name>  (11)
KEI-TRE-d5e2018a-15
 
>  <G-TOT>  (11)
-46.274
 
>  <RESIDUE_1>  (11)
HIS(41)A
 
>  <RESIDUE_2>  (11)
ASN(142)A
 
>  <RESIDUE_3>  (11)
GLU(166)A
 
>  <original SMILES>  (11)
CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
 
>  <ref_mols>  (11)
x0678_0
 
>  <ref_pdb>  (11)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-18
  THINK    52020    3D                        KEI-TRE-D5E2018A-18(5)
 
 54 56                        999 V2000
    6.0444   -6.0175   23.4785 C      0  0  0         999     1
    6.0496   -5.0260   22.4790 O      0  0  0         999     2
    6.5108   -3.8400   23.0774 C      0  0  0         999     3
    6.8589   -3.8301   24.4398 C      0  0  0         999     4
    7.3175   -2.6440   25.0409 C      0  0  0         999     5
    7.4292   -1.4675   24.2780 C      0  0  0         999     6
    8.0204    0.0604   25.0558 S      0  0  0         999     7
    6.9039    0.7741   25.5944 O      0  0  0           1  1823
    8.9208   -0.2720   26.1168 O      0  0  0         999  1823
    8.9631    1.1955   23.6917 N      0  0  0         999    10
    8.2205    2.1620   22.9458 C      0  0  0         999    11
    7.6974    1.5348   21.6929 C      0  0  0         999    12
    8.3169    0.6388   21.1696 O      0  0  0           1  1621
    6.5356    1.9699   21.1467 N      0  0  0         999  1624
    6.0408    1.3676   19.9486 C      0  0  0         999    15
    6.7607    0.3324   19.3317 C      0  0  0         999    16
    6.2385   -0.2195   18.1522 C      0  0  0         999    17
    5.0187    0.2765   17.6498 C      0  0  0         999    18
    4.3223    1.2705   18.2465 N      0  0  0         999    19
    4.8315    1.8111   19.3786 C      0  0  0         999    20
   10.3671    1.0370   23.4695 C      0  0  0         999    21
   11.0189    1.8268   22.5056 C      0  0  0         999    22
   12.3986    1.6682   22.2826 C      0  0  0         999    23
   13.1273    0.7212   23.0227 C      0  0  0         999    24
   14.5959    0.5533   22.7840 C      0  0  0         999    25
   12.4757   -0.0695   23.9868 C      0  0  0         999    26
   11.0963    0.0896   24.2104 C      0  0  0         999    27
    7.0800   -1.4768   22.9136 C      0  0  0         999    28
    6.6219   -2.6633   22.3134 C      0  0  0         999    29
    6.2756   -2.6727   20.9489 O      0  0  0           1  1335
    5.8518   -3.9785   20.6409 C      0  0  0         999    31
    5.6970   -6.9534   23.0670 H      0  0  0         999    32
    7.0475   -6.1456   23.8612 H      0  0  0         999    33
    5.3906   -5.7142   24.2816 H      0  0  0         999    34
    6.7755   -4.7087   25.0104 H      0  0  0         999    35
    7.5782   -2.6373   26.0574 H      0  0  0         999    36
    7.3928    2.5173   23.5414 H      0  0  0         999    37
    8.8623    2.9933   22.6908 H      0  0  0         999    38
    6.0399    2.6893   21.5681 H      0  0  0         999    39
    7.6616   -0.0182   19.7388 H      0  0  0         999    40
    6.7481   -0.9897   17.6513 H      0  0  0         999    41
    4.6312   -0.1460   16.7701 H      0  0  0         999    42
    4.3046    2.5875   19.8481 H      0  0  0         999    43
   10.4751    2.5343   21.9539 H      0  0  0         999    44
   12.8836    2.2576   21.5636 H      0  0  0         999    45
   14.9840   -0.2126   23.4369 H      0  0  0         999    46
   15.1001    1.4862   22.9855 H      0  0  0         999    47
   14.7630    0.2684   21.7558 H      0  0  0         999    48
   13.0189   -0.7781   24.5394 H      0  0  0         999    49
   10.6104   -0.4988   24.9313 H      0  0  0         999    50
    7.1628   -0.5974   22.3441 H      0  0  0         999    51
    5.5735   -4.0384   19.5991 H      0  0  0         999    52
    5.0012   -4.2320   21.2553 H      0  0  0         999    53
    6.6569   -4.6722   20.8371 H      0  0  0         999    54
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6 28  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 39  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 41  1  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 20 43  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 25  1  0
 24 26  2  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 50  1  0
 28 29  1  0
 28 51  1  0
 29 30  1  0
 30 31  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
M  END
>  <Name>  (12)
KEI-TRE-d5e2018a-18
 
>  <G-TOT>  (12)
-45.754
 
>  <RESIDUE_1>  (12)
GLY(143)A
 
>  <RESIDUE_2>  (12)
GLU(166)A
 
>  <RESIDUE_3>  (12)
GLN(189)A
 
>  <original SMILES>  (12)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC
 
>  <ref_mols>  (12)
x0678_0
 
>  <ref_pdb>  (12)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-32
  THINK    52020    3D                        KEI-TRE-D5E2018A-32(34)
 
 41 43                        999 V2000
   11.6085    2.0707   22.1791 O      0  0  0         999     1
   10.4695    2.4672   22.2484 C      0  0  0         999     2
   10.2171    3.7357   22.6524 N      0  0  0           1  1624
   11.2990    4.6051   22.9966 C      0  0  0         999     4
   12.6250    4.1488   22.9196 C      0  0  0         999     5
   13.6517    5.0409   23.2756 C      0  0  0         999     6
   13.3092    6.3477   23.6789 C      0  0  0         999     7
   12.0323    6.7892   23.7484 N      0  0  0         999     8
   11.0422    5.9267   23.4156 C      0  0  0         999     9
    9.3369    1.5571   21.8881 C      0  0  0         999    10
    8.0090    1.9910   22.0465 C      0  0  0         999    11
    6.9435    1.1363   21.7090 C      0  0  0         999    12
    7.2053   -0.1530   21.2129 C      0  0  0         999    13
    5.8304   -1.2552   20.7778 S      0  0  0         999    14
    6.2451   -2.6128   20.9510 O      0  0  0           1  1335
    4.7248   -0.9891   21.6449 O      0  0  0         999  1823
    5.3870   -1.0030   19.2159 N      0  0  0         999    17
    4.9243    0.4383   19.0472 C      0  0  0         999    18
    4.5444    0.6966   17.5952 C      0  0  0         999    19
    5.7460    0.4542   16.6912 O      0  0  0           1  1344
    6.2193   -0.9868   16.8294 C      0  0  0         999    21
    6.6209   -1.2670   18.2715 C      0  0  0         999    22
    8.5346   -0.5883   21.0539 C      0  0  0         999    23
    9.5999    0.2668   21.3904 C      0  0  0         999    24
    9.3025    4.0542   22.7081 H      0  0  0         999    25
   12.8431    3.1708   22.6057 H      0  0  0         999    26
   14.6567    4.7389   23.2417 H      0  0  0         999    27
   14.0820    7.0098   23.9375 H      0  0  0         999    28
   10.0462    6.2545   23.4719 H      0  0  0         999    29
    7.8121    2.9535   22.4169 H      0  0  0         999    30
    5.9523    1.4614   21.8278 H      0  0  0         999    31
    4.0664    0.6153   19.6787 H      0  0  0         999    32
    5.7233    1.1067   19.3327 H      0  0  0         999    33
    4.2160    1.7198   17.4875 H      0  0  0         999    34
    3.7425    0.0313   17.3109 H      0  0  0         999    35
    7.0694   -1.1480   16.1830 H      0  0  0         999    36
    5.4203   -1.6551   16.5438 H      0  0  0         999    37
    6.9303   -2.2976   18.3643 H      0  0  0         999    38
    7.4370   -0.6177   18.5524 H      0  0  0         999    39
    8.7309   -1.5512   20.6842 H      0  0  0         999    40
   10.5914   -0.0575   21.2704 H      0  0  0         999    41
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  9 29  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 23  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 18 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 21  1  0
 21 22  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 24  1  0
 23 40  1  0
 24 41  1  0
M  END
>  <Name>  (13)
KEI-TRE-d5e2018a-32
 
>  <G-TOT>  (13)
-45.552
 
>  <RESIDUE_1>  (13)
GLY(143)A
 
>  <RESIDUE_2>  (13)
SER(144)A
 
>  <RESIDUE_3>  (13)
GLU(166)A
 
>  <original SMILES>  (13)
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (13)
x0678_0
 
>  <ref_pdb>  (13)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-72
  THINK    52020    3D                        KEI-TRE-D5E2018A-72(19)
 
 49 52                        999 V2000
    6.6641   -4.4959   21.5014 C      0  0  0         999     1
    5.8096   -3.4369   21.1434 O      0  0  0           1  1335
    6.6030   -2.2781   21.0571 C      0  0  0         999     3
    7.9825   -2.3488   21.3190 C      0  0  0         999     4
    8.7761   -1.1900   21.2339 C      0  0  0         999     5
    8.1906    0.0403   20.8869 C      0  0  0         999     6
    8.9845    1.1988   20.8020 O      0  0  0           1  1621
   10.3025    0.8192   21.1159 C      0  0  0         999     8
    6.8094    0.1120   20.6245 C      0  0  0         999     9
    6.1847    1.4215   20.2559 C      0  1  0         999    10
    4.7722    1.4566   20.7747 C      0  0  0         999    11
    4.5526    1.2756   22.2444 C      0  0  0         999    12
    3.4315    1.2946   22.6942 O      0  0  0         999    13
    5.6108    1.0904   23.0701 N      0  0  0         999  1822
    5.4008    0.9174   24.4739 C      0  0  0         999    15
    4.1001    0.9425   25.0027 C      0  0  0         999    16
    3.9485    0.7744   26.3904 C      0  0  0         999    17
    5.0979    0.5769   27.1823 C      0  0  0         999    18
    6.3508    0.5476   26.6725 N      0  0  0           1  1823
    6.4981    0.7202   25.3371 C      0  0  0         999    20
    3.6967    1.6418   19.9885 C      0  0  0         999    21
    2.3440    1.6560   20.6297 C      0  0  0         999    22
    3.7809    1.8357   18.4974 N      0  0  0         999  1624
    5.1931    1.7920   17.9752 C      0  0  0         999    24
    5.6003    1.9347   16.6459 N      0  0  0         999    25
    6.9904    1.8228   16.6158 C      0  0  0         999    26
    7.4342    1.6113   17.9669 N      0  0  0         999    27
    6.3101    1.5986   18.7917 N      0  0  0         999    28
    6.0161   -1.0470   20.7086 C      0  0  0         999    29
    6.1006   -5.4137   21.5811 H      0  0  0         999    30
    7.4290   -4.6095   20.7474 H      0  0  0         999    31
    7.1277   -4.2764   22.4518 H      0  0  0         999    32
    8.4209   -3.2669   21.5783 H      0  0  0         999    33
    9.8062   -1.2441   21.4298 H      0  0  0         999    34
   10.9557    1.6778   21.0647 H      0  0  0         999    35
   10.3287    0.4083   22.1143 H      0  0  0         999    36
   10.6374    0.0717   20.4119 H      0  0  0         999    37
    6.7439    2.2138   20.7313 H      0  0  0         999    38
    6.5110    1.0751   22.7088 H      0  0  0         999    39
    3.2660    1.0827   24.3807 H      0  0  0         999    40
    2.9949    0.7956   26.8296 H      0  0  0         999    41
    4.9758    0.4462   28.2169 H      0  0  0         999    42
    7.4657    0.7067   24.9295 H      0  0  0         999    43
    1.5849    1.8132   19.8778 H      0  0  0         999    44
    2.3000    2.4542   21.3559 H      0  0  0         999    45
    2.1706    0.7112   21.1234 H      0  0  0         999    46
    3.0054    1.9744   17.9315 H      0  0  0         999    47
    7.6004    1.8820   15.7632 H      0  0  0         999    48
    4.9861   -0.9935   20.5115 H      0  0  0         999    49
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6  9  2  0
  6  7  1  0
  7  8  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 28  1  0
 10 38  1  0
 11 12  1  0
 11 21  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 39  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 41  1  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 20 43  1  0
 21 22  1  0
 21 23  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 26 48  1  0
 27 28  1  0
 29 49  1  0
M  END
>  <Name>  (14)
KEI-TRE-d5e2018a-72
 
>  <G-TOT>  (14)
-44.823
 
>  <RESIDUE_1>  (14)
GLY(143)A
 
>  <RESIDUE_2>  (14)
GLU(166)A
 
>  <RESIDUE_3>  (14)
GLN(189)A
 
>  <original SMILES>  (14)
COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1
 
>  <ref_mols>  (14)
x0678_0
 
>  <ref_pdb>  (14)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-17
  THINK    52020    3D                        KEI-TRE-D5E2018A-17(1)
 
 45 46                        999 V2000
   13.5963   -0.2078   24.5052 C      0  0  0         999     1
   12.7209    0.7428   23.7496 C      0  0  0         999     2
   13.2901    1.6543   22.8430 C      0  0  0         999     3
   12.4678    2.5486   22.1333 C      0  0  0         999     4
   13.0756    3.5184   21.1684 C      0  0  0         999     5
   11.0757    2.5321   22.3297 C      0  0  0         999     6
   10.5049    1.6198   23.2372 C      0  0  0         999     7
    9.0893    1.6027   23.4385 N      0  0  0         999     8
    8.2536    2.5123   22.7180 C      0  1  0         999     9
    7.0225    2.8461   23.5502 C      0  0  0         999    10
    7.8263    1.8807   21.4297 C      0  0  0         999    11
    8.5517    1.0786   20.8914 O      0  0  0           1  1621
    6.6353    2.2063   20.8717 N      0  0  0         999    13
    6.2326    1.5997   19.6409 C      0  0  0         999    14
    4.9992    1.9335   19.0583 C      0  0  0         999    15
    4.6474    1.3036   17.8515 C      0  0  0         999    16
    5.5459    0.3816   17.2771 C      0  0  0         999    17
    6.7364    0.0635   17.8356 N      0  0  0           1  1344
    7.0711    0.6622   19.0037 C      0  0  0         999    19
    8.2741    0.3002   24.7342 S      0  0  0         999    20
    7.8668   -1.2366   23.8586 C      0  0  0         999    21
    7.0750    0.8649   25.2710 O      0  0  0           1  1823
    9.1966    0.0258   25.7918 O      0  0  0         999    23
   11.3271    0.7248   23.9461 C      0  0  0         999    24
   12.9894   -0.8268   25.1494 H      0  0  0         999    25
   14.2998    0.3514   25.1042 H      0  0  0         999    26
   14.1344   -0.8330   23.8081 H      0  0  0         999    27
   14.3296    1.6676   22.6955 H      0  0  0         999    28
   12.2988    4.1201   20.7201 H      0  0  0         999    29
   13.7682    4.1599   21.6931 H      0  0  0         999    30
   13.6014    2.9763   20.3965 H      0  0  0         999    31
   10.4624    3.1996   21.7999 H      0  0  0         999    32
    8.8035    3.4181   22.5096 H      0  0  0         999    33
    7.3198    3.3026   24.4827 H      0  0  0         999    34
    6.4720    1.9398   23.7547 H      0  0  0         999    35
    6.3936    3.5309   23.0007 H      0  0  0         999    36
    6.0557    2.8509   21.3071 H      0  0  0         999    37
    4.3590    2.6323   19.5102 H      0  0  0         999    38
    3.7307    1.5164   17.3859 H      0  0  0         999    39
    5.2785   -0.0802   16.3728 H      0  0  0         999    40
    7.9892    0.4189   19.4514 H      0  0  0         999    41
    7.4264   -1.9463   24.5434 H      0  0  0         999    42
    7.1659   -1.0219   23.0655 H      0  0  0         999    43
    8.7673   -1.6577   23.4365 H      0  0  0         999    44
   10.9010    0.0434   24.6219 H      0  0  0         999    45
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 24  2  0
  3  4  2  0
  3 28  1  0
  4  5  1  0
  4  6  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6  7  2  0
  6 32  1  0
  7 24  1  0
  7  8  1  0
  8  9  1  0
  8 20  1  0
  9 10  1  0
  9 11  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 37  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 18  2  0
 17 40  1  0
 18 19  1  0
 19 41  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
M  END
>  <Name>  (15)
KEI-TRE-d5e2018a-17
 
>  <G-TOT>  (15)
-44.568
 
>  <RESIDUE_1>  (15)
SER(144)A
 
>  <RESIDUE_2>  (15)
GLU(166)A
 
>  <RESIDUE_3>  (15)
GLN(189)A
 
>  <original SMILES>  (15)
Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (15)
x0678_0
 
>  <ref_pdb>  (15)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-20
  THINK    52020    3D                        KEI-TRE-D5E2018A-20(1)
 
 49 52                        999 V2000
    7.0990    0.8953   27.3766 C      0  0  0         999     1
    6.9430    0.8832   25.9783 O      0  0  0           1  1823
    7.7043   -0.1937   25.4879 C      0  0  0         999     3
    8.4252   -1.0088   26.3782 C      0  0  0         999     4
    9.1874   -2.0851   25.8881 C      0  0  0         999     5
    9.2292   -2.3472   24.5074 C      0  0  0         999     6
    8.5078   -1.5316   23.6153 C      0  0  0         999     7
    8.5523   -1.8090   22.1449 C      0  1  0         999     8
    8.3841   -0.5151   21.3944 C      0  0  0         999     9
    9.3644    0.5863   21.6526 C      0  0  0         999    10
    9.2596    1.6376   21.0668 O      0  0  0           1  1621
   10.3692    0.4041   22.5433 N      0  0  0         999    12
   11.3056    1.4563   22.7898 C      0  0  0         999    13
   11.1898    2.6799   22.1104 C      0  0  0         999    14
   12.1401    3.6793   22.3838 C      0  0  0         999    15
   13.1522    3.4166   23.3295 C      0  0  0         999    16
   13.2612    2.2398   23.9879 N      0  0  0         999    17
   12.3521    1.2728   23.7169 C      0  0  0         999    18
    7.4000   -0.2957   20.5042 C      0  0  0         999    19
    7.3435    1.0370   19.8245 C      0  0  0         999    20
    6.3520   -1.3192   20.1548 N      0  0  0         999    21
    6.5136   -2.6116   20.9115 C      0  0  0         999    22
    5.7046   -3.7470   20.8138 N      0  0  0           1  1335
    6.2125   -4.7041   21.6926 C      0  0  0         999    24
    7.3639   -4.1303   22.3348 N      0  0  0         999    25
    7.5351   -2.8392   21.8370 N      0  0  0         999    26
    7.7448   -0.4559   24.1054 C      0  0  0         999    27
    7.0222    0.3579   23.2136 O      0  0  0         999    28
    6.3670    1.3349   23.9856 C      0  0  0         999    29
    6.5311    1.7084   27.8040 H      0  0  0         999    30
    6.7471   -0.0407   27.7844 H      0  0  0         999    31
    8.1438    1.0216   27.6194 H      0  0  0         999    32
    8.3948   -0.8141   27.4095 H      0  0  0         999    33
    9.7254   -2.6931   26.5540 H      0  0  0         999    34
    9.7982   -3.1505   24.1421 H      0  0  0         999    35
    9.5207   -2.2217   21.9033 H      0  0  0         999    36
   10.4533   -0.4401   23.0136 H      0  0  0         999    37
   10.4167    2.8435   21.4190 H      0  0  0         999    38
   12.0969    4.6059   21.8919 H      0  0  0         999    39
   13.8547    4.1701   23.5324 H      0  0  0         999    40
   12.4295    0.3522   24.2159 H      0  0  0         999    41
    6.5061    1.0642   19.1430 H      0  0  0         999    42
    8.2588    1.1978   19.2743 H      0  0  0         999    43
    7.2287    1.8138   20.5659 H      0  0  0         999    44
    5.6455   -1.1623   19.5089 H      0  0  0         999    45
    5.8252   -5.6664   21.8552 H      0  0  0         999    46
    5.7949    1.9891   23.3444 H      0  0  0         999    47
    7.1001    1.9150   24.5264 H      0  0  0         999    48
    5.7038    0.8515   24.6876 H      0  0  0         999    49
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6 35  1  0
  7  8  1  0
  7 27  1  0
  8  9  1  0
  8 26  1  0
  8 36  1  0
  9 10  1  0
  9 19  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 37  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 18 41  1  0
 19 20  1  0
 19 21  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 24 46  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END
>  <Name>  (16)
KEI-TRE-d5e2018a-20
 
>  <G-TOT>  (16)
-44.518
 
>  <RESIDUE_1>  (16)
GLY(143)A
 
>  <RESIDUE_2>  (16)
GLU(166)A
 
>  <RESIDUE_3>  (16)
GLN(189)A
 
>  <original SMILES>  (16)
COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1OC
 
>  <ref_mols>  (16)
x0678_0
 
>  <ref_pdb>  (16)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-19
  THINK    52020    3D                        KEI-TRE-D5E2018A-19(1)
 
 39 40                        999 V2000
    7.0145    2.8485   23.5379 C      0  0  0         999     1
    8.2460    2.5127   22.7071 C      0  1  0         999     2
    7.8262    1.8786   21.4177 C      0  0  0         999     3
    8.5483    1.0759   20.8761 O      0  0  0           1  1621
    6.6360    2.2051   20.8581 N      0  0  0         999     5
    6.2349    1.5994   19.6264 C      0  0  0         999     6
    5.0026    1.9341   19.0421 C      0  0  0         999     7
    4.6524    1.3051   17.8344 C      0  0  0         999     8
    5.5513    0.3830   17.2608 C      0  0  0         999     9
    6.7407    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6618   18.9899 C      0  0  0         999    11
    9.0764    1.6039   23.4349 N      0  0  0         999    12
   10.4916    1.6262   23.2312 C      0  0  0         999    13
   11.0564    2.5369   22.3211 C      0  0  0         999    14
   12.4486    2.5592   22.1190 C      0  0  0         999    15
   13.2771    1.6708   22.8270 C      0  0  0         999    16
   12.7125    0.7587   23.7384 C      0  0  0         999    17
   13.7617   -0.3694   24.6360 Cl     0  0  0         999    18
   11.3204    0.7371   23.9412 C      0  0  0         999    19
    8.2605    0.3053   24.7341 S      0  0  0         999    20
    7.8565   -1.2340   23.8614 C      0  0  0         999    21
    9.2058    0.0224   25.7691 O      0  0  0         999    22
    7.0740    0.8672   25.3011 O      0  0  0           1  1823
    7.3113    3.3065   24.4698 H      0  0  0         999    24
    6.4634    1.9428   23.7435 H      0  0  0         999    25
    6.3864    3.5327   22.9867 H      0  0  0         999    26
    8.7981    3.4175   22.5001 H      0  0  0         999    27
    6.0562    2.8497   21.2930 H      0  0  0         999    28
    4.3621    2.6330   19.4934 H      0  0  0         999    29
    3.7364    1.5186   17.3675 H      0  0  0         999    30
    5.2849   -0.0782   16.3558 H      0  0  0         999    31
    7.9912    0.4179   19.4388 H      0  0  0         999    32
   10.4388    3.2009   21.7918 H      0  0  0         999    33
   12.8692    3.2399   21.4391 H      0  0  0         999    34
   14.3160    1.6878   22.6759 H      0  0  0         999    35
   10.8996    0.0576   24.6222 H      0  0  0         999    36
    7.4166   -1.9428   24.5473 H      0  0  0         999    37
    8.7581   -1.6546   23.4411 H      0  0  0         999    38
    7.1560   -1.0222   23.0671 H      0  0  0         999    39
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 12  1  0
  2 27  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 31  1  0
 10 11  1  0
 11 32  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 19  1  0
 17 18  1  0
 19 36  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END
>  <Name>  (17)
KEI-TRE-d5e2018a-19
 
>  <G-TOT>  (17)
-44.114
 
>  <RESIDUE_1>  (17)
SER(144)A
 
>  <RESIDUE_2>  (17)
GLU(166)A
 
>  <RESIDUE_3>  (17)
GLN(189)A
 
>  <original SMILES>  (17)
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
 
>  <ref_mols>  (17)
x0678_0
 
>  <ref_pdb>  (17)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-25
  THINK    52020    3D                        KEI-TRE-D5E2018A-25(1)
 
 39 40                        999 V2000
    7.0145    2.8485   23.5379 C      0  0  0         999     1
    8.2460    2.5127   22.7071 C      0  1  0         999     2
    7.8262    1.8786   21.4177 C      0  0  0         999     3
    8.5483    1.0759   20.8761 O      0  0  0           1  1621
    6.6360    2.2051   20.8581 N      0  0  0         999     5
    6.2349    1.5994   19.6264 C      0  0  0         999     6
    5.0026    1.9341   19.0421 C      0  0  0         999     7
    4.6524    1.3051   17.8344 C      0  0  0         999     8
    5.5513    0.3830   17.2608 C      0  0  0         999     9
    6.7407    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6618   18.9899 C      0  0  0         999    11
    9.0764    1.6039   23.4349 N      0  0  0         999    12
   10.4916    1.6262   23.2312 C      0  0  0         999    13
   11.0564    2.5369   22.3211 C      0  0  0         999    14
   12.4486    2.5592   22.1190 C      0  0  0         999    15
   13.2771    1.6708   22.8270 C      0  0  0         999    16
   12.7125    0.7587   23.7384 C      0  0  0         999    17
   13.5245   -0.1144   24.4331 F      0  0  0         999    18
   11.3204    0.7371   23.9412 C      0  0  0         999    19
    8.2605    0.3053   24.7341 S      0  0  0         999    20
    7.8565   -1.2340   23.8614 C      0  0  0         999    21
    9.2058    0.0224   25.7691 O      0  0  0         999    22
    7.0740    0.8672   25.3011 O      0  0  0           1  1823
    7.3113    3.3065   24.4698 H      0  0  0         999    24
    6.4634    1.9428   23.7435 H      0  0  0         999    25
    6.3864    3.5327   22.9867 H      0  0  0         999    26
    8.7981    3.4175   22.5001 H      0  0  0         999    27
    6.0562    2.8497   21.2930 H      0  0  0         999    28
    4.3621    2.6330   19.4934 H      0  0  0         999    29
    3.7364    1.5186   17.3675 H      0  0  0         999    30
    5.2849   -0.0782   16.3558 H      0  0  0         999    31
    7.9912    0.4179   19.4388 H      0  0  0         999    32
   10.4388    3.2009   21.7918 H      0  0  0         999    33
   12.8692    3.2399   21.4391 H      0  0  0         999    34
   14.3160    1.6878   22.6759 H      0  0  0         999    35
   10.8996    0.0576   24.6222 H      0  0  0         999    36
    7.4166   -1.9428   24.5473 H      0  0  0         999    37
    8.7581   -1.6546   23.4411 H      0  0  0         999    38
    7.1560   -1.0222   23.0671 H      0  0  0         999    39
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 12  1  0
  2 27  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 31  1  0
 10 11  1  0
 11 32  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 19  1  0
 17 18  1  0
 19 36  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END
>  <Name>  (18)
KEI-TRE-d5e2018a-25
 
>  <G-TOT>  (18)
-43.643
 
>  <RESIDUE_1>  (18)
SER(144)A
 
>  <RESIDUE_2>  (18)
GLU(166)A
 
>  <RESIDUE_3>  (18)
GLN(189)A
 
>  <original SMILES>  (18)
CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O
 
>  <ref_mols>  (18)
x0678_0
 
>  <ref_pdb>  (18)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-28
  THINK    52020    3D                        KEI-TRE-D5E2018A-28(14)
 
 40 42                        999 V2000
    8.4679    0.8919   20.9126 O      0  0  0           1  1621
    8.1310   -0.2567   21.0763 C      0  0  0         999     2
    7.4161   -0.8961   20.1192 N      0  0  0         999     3
    7.0604   -0.2114   18.9153 C      0  0  0         999     4
    7.4489    1.1239   18.7200 C      0  0  0         999     5
    7.0678    1.7537   17.5222 C      0  0  0         999     6
    6.3294    1.0198   16.5716 C      0  0  0         999     7
    5.9592   -0.2680   16.7573 N      0  0  0           1  1344
    6.3170   -0.8719   17.9159 C      0  0  0         999     9
    8.5035   -0.9734   22.3366 C      0  0  0         999    10
    9.2571   -0.3141   23.3237 C      0  0  0         999    11
    9.6088   -0.9871   24.5082 C      0  0  0         999    12
    9.2070   -2.3197   24.7066 C      0  0  0         999    13
    8.4524   -2.9806   23.7189 C      0  0  0         999    14
    7.9341   -4.7014   23.9731 S      0  0  0         999    15
    8.9479   -5.5754   23.4702 O      0  0  0         999    16
    7.7651   -4.9372   25.3734 O      0  0  0         999    17
    6.2024   -5.0408   23.0109 N      0  0  0           1  1309
    5.2759   -5.9921   23.5416 C      0  0  0         999    19
    5.5723   -6.6704   24.7369 C      0  0  0         999    20
    4.6621   -7.6073   25.2597 C      0  0  0         999    21
    3.4548   -7.8666   24.5875 C      0  0  0         999    22
    3.1572   -7.1880   23.3907 C      0  0  0         999    23
    4.0669   -6.2504   22.8684 C      0  0  0         999    24
    8.1000   -2.3074   22.5348 C      0  0  0         999    25
    7.1457   -1.8183   20.2507 H      0  0  0         999    26
    8.0072    1.6366   19.4467 H      0  0  0         999    27
    7.3289    2.7540   17.3386 H      0  0  0         999    28
    6.0537    1.4954   15.6771 H      0  0  0         999    29
    6.0300   -1.8693   18.0756 H      0  0  0         999    30
    9.5578    0.6811   23.1767 H      0  0  0         999    31
   10.1716   -0.4936   25.2445 H      0  0  0         999    32
    9.4695   -2.8216   25.5908 H      0  0  0         999    33
    5.9965   -4.5629   22.1924 H      0  0  0         999    34
    6.4737   -6.4775   25.2399 H      0  0  0         999    35
    4.8846   -8.1131   26.1525 H      0  0  0         999    36
    2.7757   -8.5658   24.9780 H      0  0  0         999    37
    2.2560   -7.3817   22.8875 H      0  0  0         999    38
    3.8440   -5.7432   21.9764 H      0  0  0         999    39
    7.5360   -2.8001   21.7990 H      0  0  0         999    40
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 25  2  0
 11 12  2  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  2  0
 13 33  1  0
 14 25  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 34  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 35  1  0
 21 22  1  0
 21 36  1  0
 22 23  2  0
 22 37  1  0
 23 24  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END
>  <Name>  (19)
KEI-TRE-d5e2018a-28
 
>  <G-TOT>  (19)
-43.633
 
>  <RESIDUE_1>  (19)
ASN(142)A
 
>  <RESIDUE_2>  (19)
SER(144)A
 
>  <RESIDUE_3>  (19)
GLU(166)A
 
>  <original SMILES>  (19)
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1
 
>  <ref_mols>  (19)
x0678_0
 
>  <ref_pdb>  (19)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-30
  THINK    52020    3D                        KEI-TRE-D5E2018A-30(1)
 
 42 45                        999 V2000
   10.8009    1.1749   22.7273 O      0  0  0         999     1
    9.9604    2.0414   22.7702 C      0  0  0         999     2
   10.3192    3.3408   22.6322 N      0  0  0           1  1624
   11.6929    3.6862   22.4358 C      0  0  0         999     4
   12.0687    5.0301   22.2782 C      0  0  0         999     5
   13.4311    5.3157   22.0811 C      0  0  0         999     6
   14.3548    4.2508   22.0631 C      0  0  0         999     7
   13.9938    2.9564   22.2199 N      0  0  0         999     8
   12.6799    2.6799   22.3992 C      0  0  0         999     9
    8.5224    1.6798   22.9758 C      0  1  0         999    10
    8.1967    1.6842   24.4830 C      0  0  0         999    11
    7.4151    0.3748   24.7450 C      0  0  0         999    12
    6.7326    0.1272   25.7106 O      0  0  0           1  1823
    7.6601   -0.5139   23.5940 N      0  0  0         999    14
    7.3466   -1.9087   23.5612 C      0  0  0         999    15
    6.7644   -2.5248   24.6828 C      0  0  0         999    16
    6.4564   -3.8973   24.6522 C      0  0  0         999    17
    6.7304   -4.6547   23.4998 C      0  0  0         999    18
    7.2875   -4.0660   22.4259 C      0  0  0         999    19
    7.6204   -2.6660   22.4065 C      0  0  0         999    20
    7.6646   -4.7956   21.1683 O      0  0  0           1   312
    7.0528   -6.2066   21.0630 C      0  0  0         999    22
    6.9396   -6.9460   22.4100 C      0  0  0         999    23
    6.3217   -6.1018   23.5432 O      0  0  0         999    24
    8.2732    0.2351   22.4818 C      0  0  0         999    25
    9.6443    4.0366   22.6667 H      0  0  0         999    26
   11.3537    5.7984   22.3066 H      0  0  0         999    27
   13.7553    6.3057   21.9495 H      0  0  0         999    28
   15.3712    4.4728   21.9212 H      0  0  0         999    29
   12.3854    1.6787   22.5152 H      0  0  0         999    30
    7.8816    2.3726   22.4505 H      0  0  0         999    31
    7.5731    2.5340   24.7184 H      0  0  0         999    32
    9.1049    1.7070   25.0671 H      0  0  0         999    33
    6.5593   -1.9602   25.5441 H      0  0  0         999    34
    6.0216   -4.3563   25.4905 H      0  0  0         999    35
    8.0535   -2.2237   21.5585 H      0  0  0         999    36
    7.6502   -6.7991   20.3858 H      0  0  0         999    37
    6.0614   -6.1138   20.6449 H      0  0  0         999    38
    6.3463   -7.8379   22.2725 H      0  0  0         999    39
    7.9316   -7.2448   22.7148 H      0  0  0         999    40
    7.5962    0.2522   21.6405 H      0  0  0         999    41
    9.2076   -0.2250   22.1960 H      0  0  0         999    42
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 25  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 18 19  2  0
 18 24  1  0
 19 20  1  0
 19 21  1  0
 20 36  1  0
 21 22  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
M  END
>  <Name>  (20)
KEI-TRE-d5e2018a-30
 
>  <G-TOT>  (20)
-43.415
 
>  <RESIDUE_1>  (20)
HIS(41)A
 
>  <RESIDUE_2>  (20)
GLU(166)A
 
>  <RESIDUE_3>  (20)
GLN(189)A
 
>  <original SMILES>  (20)
O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
 
>  <ref_mols>  (20)
x0678_0
 
>  <ref_pdb>  (20)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-37
  THINK    52020    3D                        KEI-TRE-D5E2018A-37(1)
 
 34 36                        999 V2000
    8.4247    1.0348   20.9830 O      0  0  0           1  1621
    7.7117    1.8876   21.4558 C      0  0  0         999     2
    8.0801    2.5135   22.7649 C      0  0  0         999     3
    8.8001    1.5662   23.5580 N      0  0  0         999     4
    8.1185    0.5899   24.5383 C      0  0  0         999     5
    7.1561    0.8920   25.2029 O      0  0  0           1  1823
    8.7720   -0.8041   24.5961 C      0  0  0         999     7
   10.3064   -0.7752   24.7406 O      0  0  0         999     8
   10.9611    0.3599   24.0065 C      0  0  0         999     9
   12.3597    0.2884   23.8827 C      0  0  0         999    10
   13.0652    1.3285   23.2500 C      0  0  0         999    11
   12.3724    2.4409   22.7406 C      0  0  0         999    12
   10.9720    2.5134   22.8642 C      0  0  0         999    13
   10.2665    1.4728   23.4960 C      0  0  0         999    14
    6.5872    2.2746   20.8064 N      0  0  0         999    15
    6.2405    1.6731   19.5563 C      0  0  0         999    16
    5.0763    2.0704   18.8790 C      0  0  0         999    17
    4.7772    1.4430   17.6569 C      0  0  0         999    18
    5.6579    0.4597   17.1623 C      0  0  0         999    19
    6.7822    0.0801   17.8121 N      0  0  0           1  1344
    7.0653    0.6768   18.9949 C      0  0  0         999    21
    7.1821    2.8097   23.2866 H      0  0  0         999    22
    8.6985    3.3813   22.5889 H      0  0  0         999    23
    8.3512   -1.3555   25.4239 H      0  0  0         999    24
    8.5291   -1.3283   23.6836 H      0  0  0         999    25
   12.8783   -0.5418   24.2626 H      0  0  0         999    26
   14.1097    1.2739   23.1581 H      0  0  0         999    27
   12.8991    3.2169   22.2686 H      0  0  0         999    28
   10.4538    3.3441   22.4848 H      0  0  0         999    29
    6.0174    2.9598   21.1895 H      0  0  0         999    30
    4.4482    2.8137   19.2734 H      0  0  0         999    31
    3.9121    1.7026   17.1214 H      0  0  0         999    32
    5.4306   -0.0001   16.2461 H      0  0  0         999    33
    7.9312    0.3864   19.5129 H      0  0  0         999    34
  1  2  2  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3 22  1  0
  3 23  1  0
  4  5  1  0
  4 14  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 24  1  0
  7 25  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 12 13  2  0
 12 28  1  0
 13 14  1  0
 13 29  1  0
 15 16  1  0
 15 30  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 33  1  0
 20 21  1  0
 21 34  1  0
M  END
>  <Name>  (21)
KEI-TRE-d5e2018a-37
 
>  <G-TOT>  (21)
-43.409
 
>  <RESIDUE_1>  (21)
SER(144)A
 
>  <RESIDUE_2>  (21)
GLU(166)A
 
>  <RESIDUE_3>  (21)
GLN(189)A
 
>  <original SMILES>  (21)
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1
 
>  <ref_mols>  (21)
x0678_0
 
>  <ref_pdb>  (21)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-46
  THINK    52020    3D                        KEI-TRE-D5E2018A-46(5)
 
 49 52                        999 V2000
   11.7038    1.4330   22.6355 O      0  0  0         999     1
   10.5422    1.6192   22.9074 C      0  0  0         999     2
    9.6352    0.4467   23.1117 C      0  0  0         999     3
    8.2990    0.8031   22.7487 N      0  0  0         999     4
    7.8491    0.6143   21.4047 C      0  0  0         999     5
    8.7179    0.0719   20.4408 C      0  0  0         999     6
    8.2755   -0.1130   19.1182 C      0  0  0         999     7
    6.9643    0.2449   18.7576 C      0  0  0         999     8
    6.1324    0.7641   19.6787 C      0  0  0         999     9
    6.5356    0.9722   21.0447 C      0  0  0         999    10
    4.7334    1.2235   19.3841 O      0  0  0         999  1823
    4.1963    0.7411   18.0224 C      0  0  0         999    12
    5.2630    0.6731   16.9129 C      0  0  0         999    13
    6.5671   -0.0349   17.3338 O      0  0  0           1  1344
    7.0531    1.5705   24.1265 S      0  0  0         999    15
    5.7089    1.2216   23.7872 O      0  0  0         999    16
    7.3782    1.0493   25.4176 O      0  0  0           1  1823
    7.2150    3.3779   24.1336 C      0  0  0         999    18
    6.4005    4.1595   23.2959 C      0  0  0         999    19
    6.5258    5.5605   23.2998 C      0  0  0         999    20
    7.4655    6.1809   24.1411 C      0  0  0         999    21
    8.2818    5.3995   24.9800 C      0  0  0         999    22
    8.1562    3.9978   24.9770 C      0  0  0         999    23
   10.0640    2.8808   23.0271 N      0  0  0           1  1624
   10.9355    3.9978   22.8306 C      0  0  0         999    25
   12.2876    3.7927   22.5125 C      0  0  0         999    26
   13.1031    4.9240   22.3370 C      0  0  0         999    27
   12.5301    6.2043   22.4740 C      0  0  0         999    28
   11.2262    6.4023   22.7757 N      0  0  0         999    29
   10.4423    5.3126   22.9556 C      0  0  0         999    30
    9.6584    0.1515   24.1501 H      0  0  0         999    31
    9.9670   -0.3767   22.4958 H      0  0  0         999    32
    9.6966   -0.1957   20.7092 H      0  0  0         999    33
    8.9251   -0.5182   18.4003 H      0  0  0         999    34
    5.8717    1.3775   21.7496 H      0  0  0         999    35
    3.4008    1.3986   17.7048 H      0  0  0         999    36
    3.7833   -0.2483   18.1542 H      0  0  0         999    37
    4.8477    0.1632   16.0563 H      0  0  0         999    38
    5.5077    1.6828   16.6180 H      0  0  0         999    39
    5.6975    3.6975   22.6674 H      0  0  0         999    40
    5.9163    6.1437   22.6741 H      0  0  0         999    41
    7.5589    7.2269   24.1439 H      0  0  0         999    42
    8.9848    5.8619   25.6083 H      0  0  0         999    43
    8.7637    3.4152   25.6037 H      0  0  0         999    44
    9.1301    3.0273   23.2456 H      0  0  0         999    45
   12.6777    2.8235   22.4090 H      0  0  0         999    46
   14.1214    4.8170   22.1073 H      0  0  0         999    47
   13.1443    7.0442   22.3356 H      0  0  0         999    48
    9.4308    5.4524   23.1972 H      0  0  0         999    49
  1  2  2  0
  2  3  1  0
  2 24  1  0
  3  4  1  0
  3 31  1  0
  3 32  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
  9 11  1  0
 10 35  1  0
 11 12  1  0
 12 13  1  0
 12 36  1  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 13 39  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 22  2  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 46  1  0
 27 28  1  0
 27 47  1  0
 28 29  2  0
 28 48  1  0
 29 30  1  0
 30 49  1  0
M  END
>  <Name>  (22)
KEI-TRE-d5e2018a-46
 
>  <G-TOT>  (22)
-43.228
 
>  <RESIDUE_1>  (22)
SER(144)A
 
>  <RESIDUE_2>  (22)
GLU(166)A
 
>  <RESIDUE_3>  (22)
GLN(189)A
 
>  <original SMILES>  (22)
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1
 
>  <ref_mols>  (22)
x0678_0
 
>  <ref_pdb>  (22)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-29
  THINK    52020    3D                        KEI-TRE-D5E2018A-29(1)
 
 42 43                        999 V2000
   13.5963   -0.2078   24.5052 C      0  0  0         999     1
   12.7209    0.7428   23.7496 C      0  0  0         999     2
   13.2901    1.6543   22.8430 C      0  0  0         999     3
   12.4678    2.5486   22.1333 C      0  0  0         999     4
   11.0757    2.5321   22.3297 C      0  0  0         999     5
   10.5049    1.6198   23.2372 C      0  0  0         999     6
    9.0893    1.6027   23.4385 N      0  0  0         999     7
    8.2536    2.5123   22.7180 C      0  1  0         999     8
    7.0225    2.8461   23.5502 C      0  0  0         999     9
    7.8263    1.8807   21.4297 C      0  0  0         999    10
    8.5517    1.0786   20.8914 O      0  0  0           1  1621
    6.6353    2.2063   20.8717 N      0  0  0         999    12
    6.2326    1.5997   19.6409 C      0  0  0         999    13
    4.9992    1.9335   19.0583 C      0  0  0         999    14
    4.6474    1.3036   17.8515 C      0  0  0         999    15
    5.5459    0.3816   17.2771 C      0  0  0         999    16
    6.7364    0.0635   17.8356 N      0  0  0           1  1344
    7.0711    0.6622   19.0037 C      0  0  0         999    18
    8.2741    0.3002   24.7342 S      0  0  0         999    19
    7.8668   -1.2366   23.8586 C      0  0  0         999    20
    7.0750    0.8649   25.2711 O      0  0  0           1  1823
    9.1966    0.0258   25.7918 O      0  0  0         999    22
   11.3271    0.7248   23.9461 C      0  0  0         999    23
   12.9894   -0.8268   25.1494 H      0  0  0         999    24
   14.2998    0.3514   25.1042 H      0  0  0         999    25
   14.1344   -0.8330   23.8082 H      0  0  0         999    26
   14.3296    1.6676   22.6955 H      0  0  0         999    27
   12.8941    3.2288   21.4565 H      0  0  0         999    28
   10.4624    3.1996   21.7999 H      0  0  0         999    29
    8.8035    3.4181   22.5096 H      0  0  0         999    30
    7.3198    3.3026   24.4827 H      0  0  0         999    31
    6.4720    1.9398   23.7547 H      0  0  0         999    32
    6.3936    3.5309   23.0007 H      0  0  0         999    33
    6.0557    2.8509   21.3071 H      0  0  0         999    34
    4.3591    2.6323   19.5102 H      0  0  0         999    35
    3.7307    1.5164   17.3859 H      0  0  0         999    36
    5.2785   -0.0802   16.3728 H      0  0  0         999    37
    7.9892    0.4189   19.4514 H      0  0  0         999    38
    7.4264   -1.9463   24.5434 H      0  0  0         999    39
    7.1659   -1.0219   23.0655 H      0  0  0         999    40
    8.7673   -1.6577   23.4365 H      0  0  0         999    41
   10.9010    0.0434   24.6219 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 23  2  0
  3  4  2  0
  3 27  1  0
  4  5  1  0
  4 28  1  0
  5  6  2  0
  5 29  1  0
  6 23  1  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 34  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 35  1  0
 15 16  1  0
 15 36  1  0
 16 17  2  0
 16 37  1  0
 17 18  1  0
 18 38  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 23 42  1  0
M  END
>  <Name>  (23)
KEI-TRE-d5e2018a-29
 
>  <G-TOT>  (23)
-43.116
 
>  <RESIDUE_1>  (23)
SER(144)A
 
>  <RESIDUE_2>  (23)
GLU(166)A
 
>  <RESIDUE_3>  (23)
GLN(189)A
 
>  <original SMILES>  (23)
Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (23)
x0678_0
 
>  <ref_pdb>  (23)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-61
  THINK    52020    3D                        KEI-TRE-D5E2018A-61(1)
 
 42 44                        999 V2000
    7.8925    5.5285   22.6998 O      0  0  0         999     1
    7.4850    4.5048   22.2044 C      0  0  0         999     2
    6.1801    4.3932   21.8568 N      0  0  0           3  1628
    5.2855    5.4872   22.0760 C      0  0  0         999     4
    5.7541    6.6794   22.6513 C      0  0  0         999     5
    4.8325    7.7222   22.8519 C      0  0  0         999     6
    3.4923    7.5318   22.4585 C      0  0  0         999     7
    3.0415    6.3852   21.8996 N      0  0  0         999     8
    3.9268    5.3764   21.7160 C      0  0  0         999     9
    8.4213    3.3597   21.9748 C      0  0  0         999    10
    7.9465    2.1683   21.3983 C      0  0  0         999    11
    8.8253    1.0909   21.1830 C      0  0  0         999    12
    8.2104   -0.4460   20.4388 S      0  0  0         999    13
    9.2703   -1.0710   19.7102 O      0  0  0         999    14
    7.7732   -1.3267   21.4771 O      0  0  0         999    15
    6.9593   -0.1134   19.4270 N      0  0  0         999    16
    7.4346    0.8244   18.3250 C      0  0  0         999    17
    6.2937    1.1126   17.3583 C      0  0  0         999    18
    5.8058   -0.1846   16.7267 O      0  0  0           1  1344
    5.3094   -1.1356   17.8077 C      0  0  0         999    20
    6.4375   -1.4530   18.7803 C      0  0  0         999    21
   10.1795    1.2039   21.5438 C      0  0  0         999    22
   10.6558    2.3963   22.1210 C      0  0  0         999    23
    9.7772    3.4740   22.3354 C      0  0  0         999    24
   10.2540    4.6665   22.9105 O      0  0  0           1  1822
    5.8527    3.5711   21.4590 H      0  0  0         999    26
    6.7622    6.7888   22.9236 H      0  0  0         999    27
    5.1375    8.6275   23.2874 H      0  0  0         999    28
    2.8115    8.3175   22.6063 H      0  0  0         999    29
    3.5884    4.4785   21.2896 H      0  0  0         999    30
    6.9354    2.0827   21.1285 H      0  0  0         999    31
    7.7740    1.7507   18.7648 H      0  0  0         999    32
    8.2505    0.3626   17.7888 H      0  0  0         999    33
    6.6410    1.7798   16.5832 H      0  0  0         999    34
    5.4796    1.5785   17.8937 H      0  0  0         999    35
    4.9642   -2.0504   17.3489 H      0  0  0         999    36
    4.4935   -0.6739   18.3438 H      0  0  0         999    37
    6.0690   -2.1070   19.5570 H      0  0  0         999    38
    7.2449   -1.9382   18.2520 H      0  0  0         999    39
   10.8350    0.3995   21.3829 H      0  0  0         999    40
   11.6668    2.4812   22.3914 H      0  0  0         999    41
    9.5079    5.2676   22.9706 H      0  0  0         999    42
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 11 31  1  0
 12 22  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 32  1  0
 17 33  1  0
 18 19  1  0
 18 34  1  0
 18 35  1  0
 19 20  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 23  2  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 24 25  1  0
 25 42  1  0
M  END
>  <Name>  (24)
KEI-TRE-d5e2018a-61
 
>  <G-TOT>  (24)
-42.872
 
>  <RESIDUE_1>  (24)
SER(144)A
 
>  <RESIDUE_2>  (24)
GLU(166)A
 
>  <RESIDUE_3>  (24)
GLN(189)A
 
>  <original SMILES>  (24)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O
 
>  <ref_mols>  (24)
x0678_0
 
>  <ref_pdb>  (24)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-16
  THINK    52020    3D                        KEI-TRE-D5E2018A-16(1)
 
 42 43                        999 V2000
    7.4332    3.4944   24.8522 C      0  0  0         999     1
    7.0147    2.8486   23.5379 C      0  0  0         999     2
    8.2461    2.5127   22.7071 C      0  1  0         999     3
    7.8261    1.8786   21.4177 C      0  0  0         999     4
    8.5482    1.0758   20.8760 O      0  0  0           1  1621
    6.6361    2.2052   20.8581 N      0  0  0         999     6
    6.2350    1.5995   19.6264 C      0  0  0         999     7
    5.0027    1.9342   19.0420 C      0  0  0         999     8
    4.6524    1.3052   17.8344 C      0  0  0         999     9
    5.5513    0.3830   17.2608 C      0  0  0         999    10
    6.7408    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6619   18.9899 C      0  0  0         999    12
    9.0764    1.6039   23.4348 N      0  0  0         999    13
   10.4916    1.6261   23.2311 C      0  0  0         999    14
   11.0564    2.5368   22.3209 C      0  0  0         999    15
   12.4486    2.5590   22.1188 C      0  0  0         999    16
   13.2771    1.6706   22.8266 C      0  0  0         999    17
   12.7125    0.7584   23.7382 C      0  0  0         999    18
   13.7617   -0.3697   24.6357 Cl     0  0  0         999    19
   11.3204    0.7369   23.9410 C      0  0  0         999    20
    8.2605    0.3053   24.7341 S      0  0  0         999    21
    7.8564   -1.2340   23.8613 C      0  0  0         999    22
    9.2057    0.0223   25.7691 O      0  0  0         999    23
    7.0740    0.8672   25.3010 O      0  0  0           1  1823
    6.5600    3.7326   25.4413 H      0  0  0         999    25
    8.0613    2.8102   25.4033 H      0  0  0         999    26
    7.9845    4.4000   24.6465 H      0  0  0         999    27
    6.4634    1.9429   23.7435 H      0  0  0         999    28
    6.3866    3.5328   22.9868 H      0  0  0         999    29
    8.7982    3.4175   22.5001 H      0  0  0         999    30
    6.0562    2.8498   21.2930 H      0  0  0         999    31
    4.3622    2.6332   19.4934 H      0  0  0         999    32
    3.7365    1.5187   17.3674 H      0  0  0         999    33
    5.2850   -0.0781   16.3558 H      0  0  0         999    34
    7.9913    0.4179   19.4389 H      0  0  0         999    35
   10.4387    3.2008   21.7917 H      0  0  0         999    36
   12.8692    3.2396   21.4388 H      0  0  0         999    37
   14.3160    1.6875   22.6756 H      0  0  0         999    38
   10.8996    0.0574   24.6220 H      0  0  0         999    39
    7.4165   -1.9429   24.5472 H      0  0  0         999    40
    8.7579   -1.6546   23.4410 H      0  0  0         999    41
    7.1559   -1.0221   23.0671 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  2 29  1  0
  3  4  1  0
  3 13  1  0
  3 30  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 12 35  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 17 18  2  0
 17 38  1  0
 18 20  1  0
 18 19  1  0
 20 39  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END
>  <Name>  (25)
KEI-TRE-d5e2018a-16
 
>  <G-TOT>  (25)
-42.776
 
>  <RESIDUE_1>  (25)
SER(144)A
 
>  <RESIDUE_2>  (25)
GLU(166)A
 
>  <RESIDUE_3>  (25)
GLN(189)A
 
>  <original SMILES>  (25)
CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
 
>  <ref_mols>  (25)
x0678_0
 
>  <ref_pdb>  (25)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-45
  THINK    52020    3D                        KEI-TRE-D5E2018A-45(18)
 
 30 31                        999 V2000
    5.3318   -1.8527   18.3910 C      0  0  0         999     1
    6.2025   -1.6091   19.5842 C      0  0  0         999     2
    6.9484   -0.4648   19.8648 C      0  0  0         999     3
    7.0864    1.1474   18.7875 Br     0  0  0         999     4
    7.5943   -0.7330   21.1227 C      0  0  0         999     5
    8.4699    0.1713   21.8012 N      3  0  0         999     6
    9.0226   -0.1850   22.9803 O      0  0  0         999   312
    8.7435    1.3791   21.2636 O      5  0  0           1  1621
    7.2538   -1.9649   21.5719 N      0  0  0         999     9
    6.4383   -2.4805   20.6506 N      0  0  0         999    10
    5.8659   -3.7876   20.7445 C      0  0  0         999    11
    6.7884   -4.6791   21.5162 C      0  0  0         999    12
    7.6226   -5.3243   20.9270 O      0  0  0           1   312
    6.6883   -4.7617   22.8649 N      0  0  0           1  1309
    7.5723   -5.6150   23.5966 C      0  0  0         999    15
    7.4698   -5.7082   24.9942 C      0  0  0         999    16
    8.3672   -6.5562   25.6666 C      0  0  0         999    17
    9.3146   -7.2798   24.9142 C      0  0  0         999    18
    9.4104   -7.1942   23.5675 N      0  0  0         999  1344
    8.5530   -6.3691   22.9201 C      0  0  0         999    20
    4.8929   -2.8362   18.4720 H      0  0  0         999    21
    4.5478   -1.1104   18.3603 H      0  0  0         999    22
    5.9246   -1.7924   17.4902 H      0  0  0         999    23
    4.9154   -3.7276   21.2537 H      0  0  0         999    24
    5.7200   -4.1901   19.7530 H      0  0  0         999    25
    6.0170   -4.2419   23.3342 H      0  0  0         999    26
    6.7449   -5.1609   25.5209 H      0  0  0         999    27
    8.3323   -6.6489   26.7119 H      0  0  0         999    28
    9.9774   -7.9154   25.4233 H      0  0  0         999    29
    8.6213   -6.2881   21.8755 H      0  0  0         999    30
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2 10  1  0
  3  5  1  0
  3  4  1  0
  5  6  1  0
  5  9  2  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 24  1  0
 11 25  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 26  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 27  1  0
 17 18  1  0
 17 28  1  0
 18 19  2  0
 18 29  1  0
 19 20  1  0
 20 30  1  0
M  CHG  2   6   1   8  -1
M  END
>  <Name>  (26)
KEI-TRE-d5e2018a-45
 
>  <G-TOT>  (26)
-42.515
 
>  <RESIDUE_1>  (26)
HIS(41)A
 
>  <RESIDUE_2>  (26)
ASN(142)A
 
>  <RESIDUE_3>  (26)
GLU(166)A
 
>  <original SMILES>  (26)
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1
 
>  <ref_mols>  (26)
x0678_0
 
>  <ref_pdb>  (26)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-66
  THINK    52020    3D                        KEI-TRE-D5E2018A-66(4)
 
 48 50                        999 V2000
    7.1707    0.7792   28.7410 C      0  0  0         999     1
    7.0618   -0.6233   28.7733 O      0  0  0         999     2
    6.9452   -1.0585   27.4404 C      0  0  0         999     3
    6.8138   -2.4292   27.1566 C      0  0  0         999     4
    6.6982   -2.8649   25.8240 C      0  0  0         999     5
    6.7137   -1.9301   24.7738 C      0  0  0         999     6
    6.5905   -2.3961   23.3566 C      0  0  0         999     7
    6.4358   -3.7723   23.0931 C      0  0  0         999     8
    6.3215   -4.1580   21.7419 C      0  0  0         999     9
    6.1513   -5.6077   21.4087 C      0  0  0         999    10
    6.0601   -5.7632   20.0405 F      0  0  0         999    11
    7.2381   -6.3163   21.8788 F      0  0  0         999    12
    5.0003   -6.0836   22.0029 F      0  0  0         999    13
    6.3613   -3.2517   20.7394 N      0  0  0           1  1335
    6.5167   -1.9474   21.0819 C      0  0  0         999    15
    6.5783   -0.7264   19.7406 S      0  0  0         999    16
    8.3473   -0.6087   19.3523 C      0  0  0         999    17
    9.1052   -0.1614   20.5631 C      0  0  0         999    18
    8.5688    0.5627   21.3678 O      0  0  0           1  1621
   10.3843   -0.5654   20.7551 N      0  0  0         999    20
   11.1038   -0.1349   21.9135 C      0  0  0         999    21
   10.4870    0.7002   22.8592 C      0  0  0         999    22
   11.2402    1.1006   23.9770 C      0  0  0         999    23
   12.5663    0.6399   24.1053 C      0  0  0         999    24
   13.1591   -0.1686   23.1970 N      0  0  0         999    25
   12.4374   -0.5459   22.1144 C      0  0  0         999    26
    6.6293   -1.4903   22.3549 N      0  0  0         999    27
    6.8450   -0.5574   25.0569 C      0  0  0         999    28
    6.9599   -0.1217   26.3899 C      0  0  0         999    29
    7.0890    1.2506   26.6725 O      0  0  0           1  1823
    7.0721    1.9289   25.4399 C      0  0  0         999    31
    7.2631    1.1652   29.7455 H      0  0  0         999    32
    8.0433    1.0574   28.1686 H      0  0  0         999    33
    6.2895    1.1964   28.2766 H      0  0  0         999    34
    6.8022   -3.1282   27.9400 H      0  0  0         999    35
    6.6003   -3.8888   25.6133 H      0  0  0         999    36
    6.4073   -4.4792   23.8690 H      0  0  0         999    37
    8.4924    0.1050   18.5548 H      0  0  0         999    38
    8.7109   -1.5762   19.0387 H      0  0  0         999    39
   10.8120   -1.1466   20.1069 H      0  0  0         999    40
    9.4934    1.0163   22.7354 H      0  0  0         999    41
   10.8218    1.7320   24.7039 H      0  0  0         999    42
   13.1202    0.9385   24.9457 H      0  0  0         999    43
   12.8879   -1.1676   21.3983 H      0  0  0         999    44
    6.8574    0.1413   24.2734 H      0  0  0         999    45
    7.1687    2.9921   25.6026 H      0  0  0         999    46
    6.1399    1.7275   24.9332 H      0  0  0         999    47
    7.8936    1.5836   24.8296 H      0  0  0         999    48
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6  7  1  0
  6 28  2  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 15 27  2  0
 16 17  1  0
 17 18  1  0
 17 38  1  0
 17 39  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 40  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 24 25  2  0
 24 43  1  0
 25 26  1  0
 26 44  1  0
 28 29  1  0
 28 45  1  0
 29 30  1  0
 30 31  1  0
 31 46  1  0
 31 47  1  0
 31 48  1  0
M  END
>  <Name>  (27)
KEI-TRE-d5e2018a-66
 
>  <G-TOT>  (27)
-42.042
 
>  <RESIDUE_1>  (27)
GLY(143)A
 
>  <RESIDUE_2>  (27)
GLU(166)A
 
>  <RESIDUE_3>  (27)
GLN(189)A
 
>  <original SMILES>  (27)
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC
 
>  <ref_mols>  (27)
x0678_0
 
>  <ref_pdb>  (27)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-39
  THINK    52020    3D                        KEI-TRE-D5E2018A-39(1)
 
 55 57                        999 V2000
    5.5541   -1.6311   18.2587 C      0  0  0         999     1
    5.1508   -1.6522   19.6069 O      0  0  0         999     2
    5.4116   -0.3749   20.1354 C      0  0  0         999     3
    5.1072   -0.0938   21.4791 C      0  0  0         999     4
    5.3674    1.1838   22.0076 C      0  0  0         999     5
    5.9308    2.1816   21.1923 C      0  0  0         999     6
    6.2637    3.8285   21.8775 S      0  0  0         999     7
    7.3794    4.4043   21.1930 O      0  0  0         999     8
    5.1152    4.6578   21.6812 O      0  0  0           3  1628
    6.6706    3.6799   23.8400 N      0  0  0         999    10
    6.0775    2.6262   24.6048 C      0  0  0         999    11
    6.9703    1.4249   24.5811 C      0  0  0         999    12
    6.9767    0.6697   25.5239 O      0  0  0           1  1823
    7.7649    1.1863   23.5105 N      0  0  0         999    14
    8.6153    0.0373   23.4940 C      0  0  0         999    15
    9.4417   -0.2148   22.3872 C      0  0  0         999    16
   10.2537   -1.3615   22.4188 C      0  0  0         999    17
   10.2137   -2.1942   23.5550 C      0  0  0         999    18
    9.4209   -1.9480   24.6241 N      0  0  0         999    19
    8.6300   -0.8491   24.5890 C      0  0  0         999    20
    7.5474    4.6197   24.4674 C      0  0  0         999    21
    7.8289    4.5116   25.8408 C      0  0  0         999    22
    8.6893    5.4373   26.4583 C      0  0  0         999    23
    9.0450    5.2992   28.1998 Cl     0  0  0         999    24
    9.2705    6.4716   25.7035 C      0  0  0         999    25
    8.9895    6.5803   24.3283 C      0  0  0         999    26
    8.1288    5.6538   23.7103 C      0  0  0         999    27
    7.8502    5.7614   22.3360 O      0  0  0         999    28
    8.5632    6.8756   21.8563 C      0  0  0         999    29
    6.2351    1.9018   19.8469 C      0  0  0         999    30
    5.9763    0.6234   19.3184 C      0  0  0         999    31
    6.2831    0.3425   17.9739 O      0  0  0           1  1344
    6.8270    1.5159   17.4211 C      0  0  0         999    33
    5.3740   -2.5940   17.8042 H      0  0  0         999    34
    4.9938   -0.8743   17.7294 H      0  0  0         999    35
    6.6086   -1.4006   18.2036 H      0  0  0         999    36
    4.6870   -0.8381   22.0890 H      0  0  0         999    37
    5.1399    1.3924   23.0109 H      0  0  0         999    38
    5.9435    2.9537   25.6246 H      0  0  0         999    39
    5.1181    2.3699   24.1793 H      0  0  0         999    40
    7.7572    1.7953   22.7553 H      0  0  0         999    41
    9.4530    0.4333   21.5619 H      0  0  0         999    42
   10.8805   -1.5930   21.6088 H      0  0  0         999    43
   10.8273   -3.0450   23.5730 H      0  0  0         999    44
    8.0053   -0.6513   25.4088 H      0  0  0         999    45
    7.3956    3.7397   26.4058 H      0  0  0         999    46
    9.9123    7.1624   26.1650 H      0  0  0         999    47
    9.4210    7.3531   23.7640 H      0  0  0         999    48
    8.3821    7.0019   20.7995 H      0  0  0         999    49
    9.6198    6.7228   22.0233 H      0  0  0         999    50
    8.2421    7.7615   22.3838 H      0  0  0         999    51
    6.6554    2.6465   19.2373 H      0  0  0         999    52
    7.0819    1.3513   16.3841 H      0  0  0         999    53
    7.7172    1.7909   17.9687 H      0  0  0         999    54
    6.1027    2.3138   17.4899 H      0  0  0         999    55
  1  2  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2  3  1  0
  3  4  1  0
  3 31  2  0
  4  5  2  0
  4 37  1  0
  5  6  1  0
  5 38  1  0
  6 30  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 39  1  0
 11 40  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 41  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 43  1  0
 18 19  2  0
 18 44  1  0
 19 20  1  0
 20 45  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 46  1  0
 23 25  1  0
 23 24  1  0
 25 26  2  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 27 28  1  0
 28 29  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 31  1  0
 30 52  1  0
 31 32  1  0
 32 33  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
M  END
>  <Name>  (28)
KEI-TRE-d5e2018a-39
 
>  <G-TOT>  (28)
-41.949
 
>  <RESIDUE_1>  (28)
SER(144)A
 
>  <RESIDUE_2>  (28)
GLU(166)A
 
>  <RESIDUE_3>  (28)
GLN(189)A
 
>  <original SMILES>  (28)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC
 
>  <ref_mols>  (28)
x0678_0
 
>  <ref_pdb>  (28)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-24
  THINK    52020    3D                        KEI-TRE-D5E2018A-24(1)
 
 45 46                        999 V2000
    7.4332    3.4944   24.8522 C      0  0  0         999     1
    7.0147    2.8486   23.5379 C      0  0  0         999     2
    8.2461    2.5127   22.7071 C      0  1  0         999     3
    7.8261    1.8786   21.4177 C      0  0  0         999     4
    8.5482    1.0758   20.8760 O      0  0  0           1  1621
    6.6361    2.2052   20.8581 N      0  0  0         999     6
    6.2350    1.5995   19.6264 C      0  0  0         999     7
    5.0027    1.9342   19.0420 C      0  0  0         999     8
    4.6524    1.3052   17.8344 C      0  0  0         999     9
    5.5513    0.3830   17.2608 C      0  0  0         999    10
    6.7408    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6619   18.9899 C      0  0  0         999    12
    9.0764    1.6039   23.4348 N      0  0  0         999    13
   10.4916    1.6261   23.2311 C      0  0  0         999    14
   11.0564    2.5368   22.3209 C      0  0  0         999    15
   12.4486    2.5590   22.1188 C      0  0  0         999    16
   13.2771    1.6706   22.8266 C      0  0  0         999    17
   12.7125    0.7584   23.7382 C      0  0  0         999    18
   13.5934   -0.1887   24.4917 C      0  0  0         999    19
   11.3204    0.7369   23.9410 C      0  0  0         999    20
    8.2605    0.3053   24.7341 S      0  0  0         999    21
    7.8564   -1.2340   23.8613 C      0  0  0         999    22
    9.2057    0.0223   25.7691 O      0  0  0         999    23
    7.0740    0.8672   25.3010 O      0  0  0           1  1823
    6.5600    3.7326   25.4413 H      0  0  0         999    25
    8.0613    2.8102   25.4033 H      0  0  0         999    26
    7.9845    4.4000   24.6465 H      0  0  0         999    27
    6.4634    1.9429   23.7435 H      0  0  0         999    28
    6.3866    3.5328   22.9868 H      0  0  0         999    29
    8.7982    3.4175   22.5001 H      0  0  0         999    30
    6.0562    2.8498   21.2930 H      0  0  0         999    31
    4.3622    2.6332   19.4934 H      0  0  0         999    32
    3.7365    1.5187   17.3674 H      0  0  0         999    33
    5.2850   -0.0781   16.3558 H      0  0  0         999    34
    7.9913    0.4179   19.4389 H      0  0  0         999    35
   10.4387    3.2008   21.7917 H      0  0  0         999    36
   12.8692    3.2396   21.4388 H      0  0  0         999    37
   14.3160    1.6875   22.6756 H      0  0  0         999    38
   12.9908   -0.8081   25.1395 H      0  0  0         999    39
   14.1279   -0.8147   23.7925 H      0  0  0         999    40
   14.3000    0.3721   25.0854 H      0  0  0         999    41
   10.8996    0.0574   24.6220 H      0  0  0         999    42
    7.4165   -1.9429   24.5472 H      0  0  0         999    43
    8.7579   -1.6546   23.4410 H      0  0  0         999    44
    7.1559   -1.0221   23.0671 H      0  0  0         999    45
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  2 29  1  0
  3  4  1  0
  3 13  1  0
  3 30  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 12 35  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 17 18  2  0
 17 38  1  0
 18 19  1  0
 18 20  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
M  END
>  <Name>  (29)
KEI-TRE-d5e2018a-24
 
>  <G-TOT>  (29)
-41.909
 
>  <RESIDUE_1>  (29)
SER(144)A
 
>  <RESIDUE_2>  (29)
GLU(166)A
 
>  <RESIDUE_3>  (29)
GLN(189)A
 
>  <original SMILES>  (29)
CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O
 
>  <ref_mols>  (29)
x0678_0
 
>  <ref_pdb>  (29)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-49
  THINK    52020    3D                        KEI-TRE-D5E2018A-49(38)
 
 44 46                        999 V2000
    5.5028   -2.8539   19.1988 C      0  0  0         999     1
    5.6612   -3.1044   20.5742 O      0  0  0           1  1335
    6.0648   -1.8952   21.1697 C      0  0  0         999     3
    6.2837   -1.8328   22.5571 C      0  0  0         999     4
    6.6864   -0.6236   23.1531 C      0  0  0         999     5
    6.8704    0.5241   22.3621 C      0  0  0         999     6
    7.2795    1.7521   22.9700 N      0  0  0         999     7
    7.5185    3.0106   22.2399 C      0  0  0         999     8
    8.0327    4.0510   23.2628 C      0  1  0         999     9
    9.3304    4.6261   22.7870 C      0  0  0         999    10
    9.3247    5.6203   22.1009 O      0  0  0         999  1621
   10.5027    4.0358   23.1235 N      0  0  0           1  1624
   11.7392    4.5896   22.6662 C      0  0  0         999    13
   11.7439    5.7387   21.8590 C      0  0  0         999    14
   12.9859    6.2391   21.4303 C      0  0  0         999    15
   14.1634    5.5786   21.8362 C      0  0  0         999    16
   14.1595    4.4744   22.6179 N      0  0  0         999  1344
   12.9626    3.9857   23.0224 C      0  0  0         999    18
    8.2572    3.2861   24.5828 C      0  0  0         999    19
    7.5208    1.9359   24.4132 C      0  0  0         999    20
    7.2034    1.1755   25.2965 O      0  0  0           1  1823
    6.6515    0.4626   20.9729 C      0  0  0         999    22
    6.8344    1.6108   20.1805 O      0  0  0         999    23
    6.5430    1.2464   18.8531 C      0  0  0         999    24
    6.2498   -0.7468   20.3767 C      0  0  0         999    25
    5.1917   -3.7561   18.6930 H      0  0  0         999    26
    4.7543   -2.0882   19.0580 H      0  0  0         999    27
    6.4420   -2.5172   18.7855 H      0  0  0         999    28
    6.1465   -2.6893   23.1488 H      0  0  0         999    29
    6.8495   -0.5783   24.1893 H      0  0  0         999    30
    6.5929    3.3578   21.8050 H      0  0  0         999    31
    8.2561    2.8558   21.4663 H      0  0  0         999    32
    7.3025    4.8345   23.4017 H      0  0  0         999    33
   10.5031    3.2375   23.6746 H      0  0  0         999    34
   10.8469    6.2101   21.5839 H      0  0  0         999    35
   13.0357    7.0906   20.8180 H      0  0  0         999    36
   15.0872    5.9618   21.5167 H      0  0  0         999    37
   12.9452    3.1251   23.6237 H      0  0  0         999    38
    7.8213    3.8382   25.4023 H      0  0  0         999    39
    9.3114    3.1244   24.7528 H      0  0  0         999    40
    6.6690    2.0977   18.2007 H      0  0  0         999    41
    5.5227    0.8973   18.7934 H      0  0  0         999    42
    7.2108    0.4559   18.5438 H      0  0  0         999    43
    6.0879   -0.7929   19.3404 H      0  0  0         999    44
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  6 22  2  0
  6  7  1  0
  7  8  1  0
  7 20  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 19  1  0
  9 33  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 34  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 35  1  0
 15 16  1  0
 15 36  1  0
 16 17  2  0
 16 37  1  0
 17 18  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  2  0
 22 25  1  0
 22 23  1  0
 23 24  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END
>  <Name>  (30)
KEI-TRE-d5e2018a-49
 
>  <G-TOT>  (30)
-41.738
 
>  <RESIDUE_1>  (30)
GLY(143)A
 
>  <RESIDUE_2>  (30)
GLU(166)A
 
>  <RESIDUE_3>  (30)
GLN(189)A
 
>  <original SMILES>  (30)
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1
 
>  <ref_mols>  (30)
x0678_0
 
>  <ref_pdb>  (30)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-75
  THINK    52020    3D                        KEI-TRE-D5E2018A-75(1)
 
 54 56                        999 V2000
    5.1212    0.3333   17.2605 C      0  0  0         999     1
    6.4660   -0.0746   17.3385 O      0  0  0           1  1344
    6.8847    0.1373   18.6641 C      0  0  0         999     3
    8.1979   -0.1847   19.0472 C      0  0  0         999     4
    8.6172    0.0242   20.3741 C      0  0  0         999     5
    7.7217    0.5574   21.3189 C      0  0  0         999     6
    8.1486    0.7710   22.6668 N      0  0  0         999     7
    9.4853    0.4456   23.0527 C      0  0  0         999     8
   10.3700    1.6350   22.8505 C      0  0  0         999     9
   11.5369    1.4692   22.5830 O      0  0  0         999    10
    9.8677    2.8863   22.9661 N      0  0  0           1  1624
   10.7184    4.0183   22.7720 C      0  0  0         999    12
   12.0745    3.8358   22.4595 C      0  0  0         999    13
   12.8698    4.9814   22.2855 C      0  0  0         999    14
   12.2733    6.2507   22.4186 C      0  0  0         999    15
   10.9648    6.4261   22.7142 N      0  0  0         999    16
   10.2002    5.3223   22.8932 C      0  0  0         999    17
    6.8682    1.5308   24.0166 S      0  0  0         999    18
    5.5355    1.1518   23.6618 O      0  0  0         999    19
    7.1842    1.0318   25.3190 O      0  0  0           1  1823
    6.9934    3.3415   24.0038 C      0  0  0         999    21
    6.1769    4.0953   23.1446 C      0  0  0         999    22
    6.2731    5.4990   23.1315 C      0  0  0         999    23
    7.1866    6.1485   23.9804 C      0  0  0         999    24
    7.2894    7.6419   23.9672 C      0  0  0         999    25
    8.0043    5.3943   24.8415 C      0  0  0         999    26
    7.9077    3.9910   24.8548 C      0  0  0         999    27
    6.4068    0.8811   20.9358 C      0  0  0         999    28
    5.9886    0.6727   19.6098 C      0  0  0         999    29
    4.6723    0.9975   19.2261 O      0  0  0         999    30
    4.0252    1.5019   20.3683 C      0  0  0         999    31
    4.7498    0.1893   16.2573 H      0  0  0         999    32
    4.5299   -0.2533   17.9489 H      0  0  0         999    33
    5.0490    1.3782   17.5237 H      0  0  0         999    34
    8.8668   -0.5836   18.3414 H      0  0  0         999    35
    9.5975   -0.2167   20.6581 H      0  0  0         999    36
    9.4987    0.1609   24.0945 H      0  0  0         999    37
    9.8440   -0.3764   22.4508 H      0  0  0         999    38
    8.9318    3.0149   23.1817 H      0  0  0         999    39
   12.4834    2.8757   22.3586 H      0  0  0         999    40
   13.8905    4.8917   22.0598 H      0  0  0         999    41
   12.8722    7.1020   22.2805 H      0  0  0         999    42
    9.1855    5.4441   23.1301 H      0  0  0         999    43
    5.4939    3.6112   22.5097 H      0  0  0         999    44
    5.6639    6.0610   22.4888 H      0  0  0         999    45
    8.0369    7.9604   24.6783 H      0  0  0         999    46
    6.3343    8.0691   24.2350 H      0  0  0         999    47
    7.5675    7.9741   22.9787 H      0  0  0         999    48
    8.6881    5.8789   25.4752 H      0  0  0         999    49
    8.5168    3.4283   25.4986 H      0  0  0         999    50
    5.7377    1.2787   21.6412 H      0  0  0         999    51
    3.0066    1.7673   20.1267 H      0  0  0         999    52
    4.5493    2.3786   20.7212 H      0  0  0         999    53
    4.0243    0.7486   21.1433 H      0  0  0         999    54
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6 28  2  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 37  1  0
  8 38  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 39  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 40  1  0
 14 15  1  0
 14 41  1  0
 15 16  2  0
 15 42  1  0
 16 17  1  0
 17 43  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 25  1  0
 24 26  2  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 50  1  0
 28 29  1  0
 28 51  1  0
 29 30  1  0
 30 31  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
M  END
>  <Name>  (31)
KEI-TRE-d5e2018a-75
 
>  <G-TOT>  (31)
-41.383
 
>  <RESIDUE_1>  (31)
SER(144)A
 
>  <RESIDUE_2>  (31)
GLU(166)A
 
>  <RESIDUE_3>  (31)
GLN(189)A
 
>  <original SMILES>  (31)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
 
>  <ref_mols>  (31)
x0678_0
 
>  <ref_pdb>  (31)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-74
  THINK    52020    3D                        KEI-TRE-D5E2018A-74(2)
 
 37 39                        999 V2000
    9.2379   -0.0009   23.0322 C      0  0  0         999     1
    8.6136    0.3559   21.7192 C      0  0  0         999     2
    8.8552    1.4211   21.2032 O      0  0  0           1  1621
    7.6890   -0.6111   21.0476 C      0  0  0         999     4
    7.3268   -1.8684   21.5291 C      0  0  0         999     5
    6.4561   -2.4361   20.5956 N      0  0  0         999     6
    5.8577   -3.7299   20.7085 C      0  0  0         999     7
    6.7701   -4.6284   21.4840 C      0  0  0         999     8
    7.5887   -5.2946   20.8963 O      0  0  0           1   312
    6.6786   -4.6937   22.8343 N      0  0  0           1  1309
    7.5531   -5.5538   23.5694 C      0  0  0         999    11
    7.4596   -5.6289   24.9686 C      0  0  0         999    12
    8.3471   -6.4846   25.6444 C      0  0  0         999    13
    9.2761   -7.2333   24.8937 C      0  0  0         999    14
    9.3633   -7.1650   23.5453 N      0  0  0         999    15
    8.5155   -6.3327   22.8946 C      0  0  0         999    16
    6.2586   -1.5481   19.5347 C      0  0  0         999    17
    5.4866   -1.6258   18.3622 C      0  0  0         999    18
    5.4811   -0.5546   17.4500 C      0  0  0         999    19
    6.2475    0.5951   17.7096 C      0  0  0         999    20
    7.0208    0.6739   18.8833 C      0  0  0         999    21
    7.0256   -0.3969   19.7960 C      0  0  0         999    22
    9.8704    0.8083   23.3660 H      0  0  0         999    23
    8.4618   -0.1743   23.7629 H      0  0  0         999    24
    9.8303   -0.8966   22.9172 H      0  0  0         999    25
    7.6488   -2.3073   22.4270 H      0  0  0         999    26
    4.9130   -3.6450   21.2249 H      0  0  0         999    27
    5.6960   -4.1413   19.7231 H      0  0  0         999    28
    6.0200   -4.1570   23.3023 H      0  0  0         999    29
    6.7482   -5.0631   25.4942 H      0  0  0         999    30
    8.3184   -6.5647   26.6910 H      0  0  0         999    31
    9.9316   -7.8744   25.4053 H      0  0  0         999    32
    8.5773   -6.2650   21.8486 H      0  0  0         999    33
    4.9138   -2.4839   18.1672 H      0  0  0         999    34
    4.9041   -0.6138   16.5747 H      0  0  0         999    35
    6.2431    1.3944   17.0287 H      0  0  0         999    36
    7.5941    1.5318   19.0776 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 17  1  0
  7  8  1  0
  7 27  1  0
  7 28  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 29  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 31  1  0
 14 15  2  0
 14 32  1  0
 15 16  1  0
 16 33  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 34  1  0
 19 20  1  0
 19 35  1  0
 20 21  2  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
M  END
>  <Name>  (32)
KEI-TRE-d5e2018a-74
 
>  <G-TOT>  (32)
-41.317
 
>  <RESIDUE_1>  (32)
HIS(41)A
 
>  <RESIDUE_2>  (32)
ASN(142)A
 
>  <RESIDUE_3>  (32)
GLU(166)A
 
>  <original SMILES>  (32)
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12
 
>  <ref_mols>  (32)
x0678_0
 
>  <ref_pdb>  (32)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-77
  THINK    52020    3D                        KEI-TRE-D5E2018A-77(1)
 
 43 45                        999 V2000
    9.1986    1.3094   20.5112 O      0  0  0           1  1621
    8.7014    2.2419   21.0965 C      0  0  0         999     2
    9.5211    3.0180   22.0798 C      0  0  0         999     3
    9.3852    2.4070   23.4683 C      0  2  0         999     4
    7.8983    2.3742   23.8758 N      0  0  0         999     5
    7.6235    0.9917   24.4983 C      0  0  0         999     6
    6.6563    0.6832   25.1535 O      0  0  0           1  1823
    8.8087    0.0728   24.1326 N      0  0  0         999     8
    8.8997   -1.3314   24.3878 C      0  0  0         999     9
    7.5040   -1.9412   24.3684 C      0  0  0         999    10
    7.5889   -3.4435   24.6029 C      0  0  0         999    11
    8.4279   -4.0947   23.5113 C      0  0  0         999    12
    9.8354   -3.5129   23.5195 C      0  0  0         999    13
    9.7799   -2.0114   23.2709 C      0  0  0         999    14
    9.8778    0.9453   23.4411 C      0  0  0         999    15
   10.9157    0.5532   22.9635 O      0  0  0         999    16
    7.4106    2.5830   20.8647 N      0  0  0         999    17
    6.6321    1.8383   19.9244 C      0  0  0         999    18
    5.2939    2.1874   19.6804 C      0  0  0         999    19
    4.5702    1.4189   18.7518 C      0  0  0         999    20
    5.2174    0.3480   18.1021 C      0  0  0         999    21
    6.5080    0.0145   18.3334 N      0  0  0           1  1344
    7.2025    0.7480   19.2358 C      0  0  0         999    23
   10.5581    2.9952   21.7786 H      0  0  0         999    24
    9.1775    4.0415   22.1037 H      0  0  0         999    25
    9.9556    2.9793   24.1849 H      0  0  0         999    26
    7.2551    3.0912   23.7613 H      0  0  0         999    27
    9.3523   -1.4947   25.3548 H      0  0  0         999    28
    6.9054   -1.4906   25.1462 H      0  0  0         999    29
    7.0447   -1.7538   23.4091 H      0  0  0         999    30
    6.5944   -3.8648   24.5894 H      0  0  0         999    31
    8.0441   -3.6309   25.5643 H      0  0  0         999    32
    8.4794   -5.1591   23.6861 H      0  0  0         999    33
    7.9701   -3.9112   22.5505 H      0  0  0         999    34
   10.4217   -3.9829   22.7437 H      0  0  0         999    35
   10.2948   -3.7003   24.4788 H      0  0  0         999    36
   10.7798   -1.6045   23.3044 H      0  0  0         999    37
    9.3441   -1.8211   22.3012 H      0  0  0         999    38
    7.0149    3.3323   21.3366 H      0  0  0         999    39
    4.8473    2.9979   20.1765 H      0  0  0         999    40
    3.5644    1.6387   18.5457 H      0  0  0         999    41
    4.6718   -0.2175   17.4058 H      0  0  0         999    42
    8.2030    0.4954   19.4297 H      0  0  0         999    43
  1  2  2  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  3 24  1  0
  3 25  1  0
  4  5  1  0
  4 15  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 14  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 16  2  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 22  2  0
 21 42  1  0
 22 23  1  0
 23 43  1  0
M  END
>  <Name>  (33)
KEI-TRE-d5e2018a-77
 
>  <G-TOT>  (33)
-41.252
 
>  <RESIDUE_1>  (33)
SER(144)A
 
>  <RESIDUE_2>  (33)
GLU(166)A
 
>  <RESIDUE_3>  (33)
GLN(189)A
 
>  <original SMILES>  (33)
O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1
 
>  <ref_mols>  (33)
x0678_0
 
>  <ref_pdb>  (33)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-87
  THINK    52020    3D                        KEI-TRE-D5E2018A-87(3)
 
 51 53                        999 V2000
    5.1132    0.3467   17.2535 C      0  0  0         999     1
    6.4586   -0.0579   17.3294 O      0  0  0           1  1344
    6.8768    0.1489   18.6583 C      0  0  0         999     3
    8.1919   -0.1715   19.0389 C      0  0  0         999     4
    8.6098    0.0348   20.3663 C      0  0  0         999     5
    7.7135    0.5617   21.3129 C      0  0  0         999     6
    8.1391    0.7721   22.6615 N      0  0  0         999     7
    9.4765    0.4480   23.0471 C      0  0  0         999     8
   10.3585    1.6400   22.8490 C      0  0  0         999     9
   11.5247    1.4790   22.5784 O      0  0  0         999    10
    9.8528    2.8893   22.9722 N      0  0  0           1  1624
   10.6994    4.0249   22.7819 C      0  0  0         999    12
   10.1797    5.3228   22.9093 C      0  0  0         999    13
   11.0515    6.4047   22.7051 C      0  0  0         999    14
   12.4014    6.1420   22.3959 C      0  0  0         999    15
   12.9029    4.8919   22.2775 N      0  0  0         999    16
   12.0602    3.8483   22.4635 C      0  0  0         999    17
    6.8569    1.5235   24.0138 S      0  0  0         999    18
    5.5255    1.1429   23.6576 O      0  0  0         999    19
    7.1731    1.0232   25.3141 O      0  0  0           1  1823
    6.9786    3.3354   24.0048 C      0  0  0         999    21
    6.1590    4.0895   23.1479 C      0  0  0         999    22
    6.2522    5.4936   23.1388 C      0  0  0         999    23
    7.1648    6.1437   23.9868 C      0  0  0         999    24
    7.9862    5.3899   24.8452 C      0  0  0         999    25
    7.8921    3.9850   24.8547 C      0  0  0         999    26
    6.3975    0.8838   20.9318 C      0  0  0         999    27
    5.9796    0.6783   19.6045 C      0  0  0         999    28
    4.6635    1.0012   19.2227 O      0  0  0         999    29
    4.0154    1.5036   20.3668 C      0  0  0         999    30
    4.7423    0.2064   16.2483 H      0  0  0         999    31
    4.5213   -0.2439   17.9389 H      0  0  0         999    32
    5.0375    1.3900   17.5205 H      0  0  0         999    33
    8.8615   -0.5653   18.3326 H      0  0  0         999    34
    9.5918   -0.2049   20.6490 H      0  0  0         999    35
    9.4906    0.1606   24.0877 H      0  0  0         999    36
    9.8372   -0.3710   22.4423 H      0  0  0         999    37
    8.9152    3.0146   23.1900 H      0  0  0         999    38
    9.1713    5.4813   23.1502 H      0  0  0         999    39
   10.7046    7.3915   22.7817 H      0  0  0         999    40
   13.0477    6.9546   22.2500 H      0  0  0         999    41
   12.4352    2.8733   22.3689 H      0  0  0         999    42
    5.4756    3.6054   22.5140 H      0  0  0         999    43
    5.6386    6.0554   22.4977 H      0  0  0         999    44
    7.2349    7.1919   23.9795 H      0  0  0         999    45
    8.6689    5.8747   25.4778 H      0  0  0         999    46
    8.5044    3.4239   25.4967 H      0  0  0         999    47
    5.7275    1.2766   21.6381 H      0  0  0         999    48
    2.9961    1.7681   20.1257 H      0  0  0         999    49
    4.5389    2.3795   20.7191 H      0  0  0         999    50
    4.0164    0.7492   21.1394 H      0  0  0         999    51
  1  2  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  3  4  1  0
  3 28  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6 27  2  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 36  1  0
  8 37  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 38  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 40  1  0
 15 16  2  0
 15 41  1  0
 16 17  1  0
 17 42  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 24 25  2  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 26 47  1  0
 27 28  1  0
 27 48  1  0
 28 29  1  0
 29 30  1  0
 30 49  1  0
 30 50  1  0
 30 51  1  0
M  END
>  <Name>  (34)
KEI-TRE-d5e2018a-87
 
>  <G-TOT>  (34)
-40.804
 
>  <RESIDUE_1>  (34)
SER(144)A
 
>  <RESIDUE_2>  (34)
GLU(166)A
 
>  <RESIDUE_3>  (34)
GLN(189)A
 
>  <original SMILES>  (34)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC
 
>  <ref_mols>  (34)
x0678_0
 
>  <ref_pdb>  (34)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-88
  THINK    52020    3D                        KEI-TRE-D5E2018A-88(70)
 
 50 52                        999 V2000
    5.0450   -0.6510   17.3545 C      0  0  0         999     1
    6.3651   -0.1632   17.3721 O      0  0  0           1  1344
    6.7431   -0.0439   18.7224 C      0  0  0         999     3
    5.8377   -0.3941   19.7399 C      0  0  0         999     4
    6.2141   -0.2734   21.0902 C      0  0  0         999     5
    7.4975    0.1965   21.4238 C      0  0  0         999     6
    7.8795    0.3189   22.7965 N      0  0  0         999     7
    9.1802    0.8076   23.1370 C      0  0  0         999     8
    9.1358    2.2967   23.2809 C      0  0  0         999     9
    8.1160    2.8287   23.6523 O      0  0  0         999    10
   10.2303    3.0430   22.9963 N      0  0  0           1  1624
   10.1816    4.4652   23.1361 C      0  0  0         999    12
   11.3099    5.2446   22.8313 C      0  0  0         999    13
   11.2118    6.6374   22.9926 C      0  0  0         999    14
    9.9929    7.1883   23.4372 C      0  0  0         999    15
    8.9043    6.4373   23.7258 N      0  0  0         999    16
    9.0008    5.0947   23.5813 C      0  0  0         999    17
    6.5882   -0.1964   24.2484 S      0  0  0         999    18
    6.8581    0.5877   25.4141 O      0  0  0           1  1823
    5.2465    0.0330   23.8091 O      0  0  0         999  1823
    6.8129   -1.9532   24.6492 C      0  0  0         999    21
    5.7227   -2.7140   25.1099 C      0  0  0         999    22
    5.8954   -4.0748   25.4223 C      0  0  0         999    23
    7.1578   -4.6768   25.2736 C      0  0  0         999    24
    7.3405   -6.1252   25.6065 C      0  0  0         999    25
    8.2489   -3.9167   24.8130 C      0  0  0         999    26
    8.0765   -2.5553   24.5004 C      0  0  0         999    27
    8.4043    0.5477   20.4055 C      0  0  0         999    28
    8.0273    0.4265   19.0553 C      0  0  0         999    29
    4.7054   -0.7618   16.3342 H      0  0  0         999    30
    5.0110   -1.6111   17.8491 H      0  0  0         999    31
    4.3996    0.0427   17.8738 H      0  0  0         999    32
    4.8789   -0.7455   19.4920 H      0  0  0         999    33
    5.5379   -0.5350   21.8498 H      0  0  0         999    34
    9.4958    0.3663   24.0707 H      0  0  0         999    35
    9.8794    0.5419   22.3579 H      0  0  0         999    36
   11.0469    2.6122   22.6990 H      0  0  0         999    37
   12.1983    4.8006   22.4938 H      0  0  0         999    38
   12.0339    7.2579   22.7856 H      0  0  0         999    39
    9.9261    8.2299   23.5497 H      0  0  0         999    40
    8.1656    4.4998   23.8089 H      0  0  0         999    41
    4.7796   -2.2653   25.2208 H      0  0  0         999    42
    5.0805   -4.6424   25.7656 H      0  0  0         999    43
    8.3682   -6.4107   25.4329 H      0  0  0         999    44
    6.6923   -6.7212   24.9809 H      0  0  0         999    45
    7.0918   -6.2901   26.6441 H      0  0  0         999    46
    9.1924   -4.3651   24.7028 H      0  0  0         999    47
    8.8909   -1.9885   24.1552 H      0  0  0         999    48
    9.3612    0.8997   20.6540 H      0  0  0         999    49
    8.7042    0.6865   18.2958 H      0  0  0         999    50
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6 28  2  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 35  1  0
  8 36  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 15 16  2  0
 15 40  1  0
 16 17  1  0
 17 41  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 25  1  0
 24 26  2  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 27  1  0
 26 47  1  0
 27 48  1  0
 28 29  1  0
 28 49  1  0
 29 50  1  0
M  END
>  <Name>  (35)
KEI-TRE-d5e2018a-88
 
>  <G-TOT>  (35)
-40.78
 
>  <RESIDUE_1>  (35)
SER(144)A
 
>  <RESIDUE_2>  (35)
GLU(166)A
 
>  <RESIDUE_3>  (35)
GLN(189)A
 
>  <original SMILES>  (35)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1
 
>  <ref_mols>  (35)
x0678_0
 
>  <ref_pdb>  (35)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-58
  THINK    52020    3D                        KEI-TRE-D5E2018A-58(35)
 
 39 41                        999 V2000
    6.5598    1.1531   16.5185 C      0  0  0         999     1
    6.2664   -0.1082   17.0689 O      0  0  0           1  1344
    5.0088   -0.0150   17.6929 C      0  0  0         999     3
    4.9490   -0.9579   18.8874 C      0  0  0         999     4
    5.9783   -0.6054   19.8155 N      0  0  0         999     5
    6.6584   -1.5419   20.7459 C      0  0  0         999     6
    6.3920   -2.7022   20.9512 O      0  0  0           1  1335
    7.7607   -0.7188   21.3804 C      0  0  0         999     8
    8.7639   -1.1131   22.2832 C      0  0  0         999     9
    9.7192   -0.1801   22.7262 C      0  0  0         999    10
    9.6722    1.1479   22.2668 C      0  0  0         999    11
   10.6889    2.1403   22.7384 C      0  0  0         999    12
   11.5464    1.8018   23.5192 O      0  0  0         999    13
   10.6474    3.4182   22.2896 N      0  0  0           1  1822
   11.6186    4.3661   22.7402 C      0  0  0         999    15
   12.6248    3.9751   23.6385 C      0  0  0         999    16
   13.5510    4.9470   24.0560 C      0  0  0         999    17
   13.4382    6.2577   23.5493 C      0  0  0         999    18
   12.4720    6.6336   22.6801 N      0  0  0         999    19
   11.5730    5.7002   22.2859 C      0  0  0         999    20
    8.6681    1.5436   21.3629 C      0  0  0         999    21
    7.7134    0.6103   20.9191 C      0  0  0         999    22
    6.5396    0.7558   20.0046 C      0  0  0         999    23
    6.1284    1.7808   19.5152 O      0  0  0         999    24
    7.5213    1.1268   16.0273 H      0  0  0         999    25
    6.5802    1.8916   17.3064 H      0  0  0         999    26
    5.7975    1.4165   15.8002 H      0  0  0         999    27
    4.2375   -0.2832   16.9860 H      0  0  0         999    28
    4.8500    0.9991   18.0287 H      0  0  0         999    29
    3.9859   -0.8685   19.3679 H      0  0  0         999    30
    5.0945   -1.9748   18.5540 H      0  0  0         999    31
    8.8001   -2.1046   22.6271 H      0  0  0         999    32
   10.4679   -0.4757   23.4004 H      0  0  0         999    33
    9.9589    3.6899   21.6627 H      0  0  0         999    34
   12.6836    2.9866   23.9878 H      0  0  0         999    35
   14.3141    4.7006   24.7339 H      0  0  0         999    36
   14.1372    6.9764   23.8615 H      0  0  0         999    37
   10.8137    5.9805   21.6169 H      0  0  0         999    38
    8.6317    2.5353   21.0198 H      0  0  0         999    39
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  3 29  1  0
  4  5  1  0
  4 30  1  0
  4 31  1  0
  5  6  1  0
  5 23  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 22  2  0
  9 10  2  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 11 12  1  0
 11 21  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 34  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 18 19  2  0
 18 37  1  0
 19 20  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 22 23  1  0
 23 24  2  0
M  END
>  <Name>  (36)
KEI-TRE-d5e2018a-58
 
>  <G-TOT>  (36)
-40.724
 
>  <RESIDUE_1>  (36)
GLY(143)A
 
>  <RESIDUE_2>  (36)
SER(144)A
 
>  <RESIDUE_3>  (36)
GLN(189)A
 
>  <original SMILES>  (36)
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
 
>  <ref_mols>  (36)
x0678_0
 
>  <ref_pdb>  (36)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-43
  THINK    52020    3D                        KEI-TRE-D5E2018A-43(1)
 
 42 43                        999 V2000
    7.4332    3.4944   24.8522 C      0  0  0         999     1
    7.0147    2.8486   23.5379 C      0  0  0         999     2
    8.2461    2.5127   22.7071 C      0  1  0         999     3
    7.8261    1.8786   21.4177 C      0  0  0         999     4
    8.5482    1.0758   20.8760 O      0  0  0           1  1621
    6.6361    2.2052   20.8581 N      0  0  0         999     6
    6.2350    1.5995   19.6264 C      0  0  0         999     7
    5.0027    1.9342   19.0420 C      0  0  0         999     8
    4.6524    1.3052   17.8344 C      0  0  0         999     9
    5.5513    0.3830   17.2608 C      0  0  0         999    10
    6.7408    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6619   18.9899 C      0  0  0         999    12
    9.0764    1.6039   23.4348 N      0  0  0         999    13
   10.4916    1.6261   23.2311 C      0  0  0         999    14
   11.0564    2.5368   22.3209 C      0  0  0         999    15
   12.4486    2.5590   22.1188 C      0  0  0         999    16
   13.2771    1.6706   22.8266 C      0  0  0         999    17
   12.7125    0.7584   23.7382 C      0  0  0         999    18
   11.3204    0.7369   23.9410 C      0  0  0         999    19
   10.7674   -0.1562   24.8361 F      0  0  0         999    20
    8.2605    0.3053   24.7341 S      0  0  0         999    21
    7.8564   -1.2340   23.8613 C      0  0  0         999    22
    9.2057    0.0223   25.7691 O      0  0  0         999    23
    7.0740    0.8672   25.3010 O      0  0  0           1  1823
    6.5600    3.7326   25.4413 H      0  0  0         999    25
    8.0613    2.8102   25.4033 H      0  0  0         999    26
    7.9845    4.4000   24.6465 H      0  0  0         999    27
    6.4634    1.9429   23.7435 H      0  0  0         999    28
    6.3866    3.5328   22.9868 H      0  0  0         999    29
    8.7982    3.4175   22.5001 H      0  0  0         999    30
    6.0562    2.8498   21.2930 H      0  0  0         999    31
    4.3622    2.6332   19.4934 H      0  0  0         999    32
    3.7365    1.5187   17.3674 H      0  0  0         999    33
    5.2850   -0.0781   16.3558 H      0  0  0         999    34
    7.9913    0.4179   19.4389 H      0  0  0         999    35
   10.4387    3.2008   21.7917 H      0  0  0         999    36
   12.8692    3.2396   21.4388 H      0  0  0         999    37
   14.3160    1.6875   22.6756 H      0  0  0         999    38
   13.3304    0.0941   24.2667 H      0  0  0         999    39
    7.4165   -1.9429   24.5472 H      0  0  0         999    40
    8.7579   -1.6546   23.4410 H      0  0  0         999    41
    7.1559   -1.0221   23.0671 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  2 29  1  0
  3  4  1  0
  3 13  1  0
  3 30  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 12 35  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 17 18  2  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END
>  <Name>  (37)
KEI-TRE-d5e2018a-43
 
>  <G-TOT>  (37)
-40.62
 
>  <RESIDUE_1>  (37)
SER(144)A
 
>  <RESIDUE_2>  (37)
GLU(166)A
 
>  <RESIDUE_3>  (37)
GLN(189)A
 
>  <original SMILES>  (37)
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O
 
>  <ref_mols>  (37)
x0678_0
 
>  <ref_pdb>  (37)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-94
  THINK    52020    3D                        KEI-TRE-D5E2018A-94(1)
 
 39 41                        999 V2000
    8.6096    1.0433   20.4941 O      0  0  0           1  1621
    8.2111    0.2961   21.3556 C      0  0  0         999     2
    7.2913   -0.6529   21.0569 N      0  0  0         999     3
    6.7922   -0.7700   19.7220 C      0  0  0         999     4
    5.8405   -1.7532   19.4064 C      0  0  0         999     5
    5.3873   -1.8307   18.0777 C      0  0  0         999     6
    5.8942   -0.9178   17.1306 C      0  0  0         999     7
    6.8074    0.0327   17.4353 N      0  0  0           1  1344
    7.2522    0.1010   18.7130 C      0  0  0         999     9
    8.7336    0.4187   22.7531 C      0  1  0         999    10
    7.6460   -0.0212   23.7539 C      0  0  0         999    11
    7.6204    1.0713   24.8493 C      0  0  0         999    12
    7.1307    0.9735   25.9493 O      0  0  0           1  1823
    8.3063    2.2544   24.2976 N      0  0  0         999    14
    8.2674    3.5615   24.8761 C      0  0  0         999    15
    7.5327    3.7874   26.0534 C      0  0  0         999    16
    7.4928    5.0733   26.6232 C      0  0  0         999    17
    8.1875    6.1342   26.0161 C      0  0  0         999    18
    8.9233    5.9090   24.8373 C      0  0  0         999    19
    9.6625    7.0380   24.1893 C      0  0  0         999    20
   10.3057    6.5824   23.0566 F      0  0  0         999    21
   10.5941    7.5430   25.0734 F      0  0  0         999    22
    8.7709    8.0327   23.8430 F      0  0  0         999    23
    8.9640    4.6229   24.2681 C      0  0  0         999    24
    9.0378    1.9027   23.0667 C      0  0  0         999    25
    6.9713   -1.2529   21.7487 H      0  0  0         999    26
    5.4782   -2.4106   20.1406 H      0  0  0         999    27
    4.6830   -2.5566   17.7955 H      0  0  0         999    28
    5.5464   -0.9784   16.1417 H      0  0  0         999    29
    7.9663    0.8297   18.9613 H      0  0  0         999    30
    9.6228   -0.1817   22.8762 H      0  0  0         999    31
    7.9169   -0.9703   24.1923 H      0  0  0         999    32
    6.6857   -0.0899   23.2644 H      0  0  0         999    33
    7.0135    2.9959   26.5078 H      0  0  0         999    34
    6.9438    5.2407   27.5024 H      0  0  0         999    35
    8.1574    7.0936   26.4415 H      0  0  0         999    36
    9.5142    4.4548   23.3897 H      0  0  0         999    37
   10.0983    2.0283   23.2277 H      0  0  0         999    38
    8.7106    2.5286   22.2496 H      0  0  0         999    39
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 25  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 18 19  2  0
 18 36  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 37  1  0
 25 38  1  0
 25 39  1  0
M  END
>  <Name>  (38)
KEI-TRE-d5e2018a-94
 
>  <G-TOT>  (38)
-40.319
 
>  <RESIDUE_1>  (38)
SER(144)A
 
>  <RESIDUE_2>  (38)
GLU(166)A
 
>  <RESIDUE_3>  (38)
GLN(189)A
 
>  <original SMILES>  (38)
O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
 
>  <ref_mols>  (38)
x0678_0
 
>  <ref_pdb>  (38)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-95
  THINK    52020    3D                        KEI-TRE-D5E2018A-95(4)
 
 47 49                        999 V2000
    5.1219    0.3357   17.2674 C      0  0  0         999     1
    6.4659   -0.0738   17.3413 O      0  0  0           1  1344
    6.8885    0.1346   18.6678 C      0  0  0         999     3
    5.9959    0.6669   19.6152 C      0  0  0         999     4
    6.4179    0.8774   20.9408 C      0  0  0         999     5
    7.7338    0.5539   21.3200 C      0  0  0         999     6
    8.1623    0.7679   22.6678 N      0  0  0         999     7
    9.5012    0.4442   23.0525 C      0  0  0         999     8
   10.3837    1.6363   22.8529 C      0  0  0         999     9
   11.5515    1.4752   22.5880 O      0  0  0         999    10
    9.8766    2.8881   22.9690 N      0  0  0           1  1624
   10.7251    4.0228   22.7769 C      0  0  0         999    12
   12.0841    3.8453   22.4688 C      0  0  0         999    13
   12.8763    4.9940   22.2969 C      0  0  0         999    14
   12.2752    6.2624   22.4281 C      0  0  0         999    15
   10.9648    6.4327   22.7202 N      0  0  0         999    16
   10.2035    5.3277   22.8964 C      0  0  0         999    17
    6.8823    1.5240   24.0207 S      0  0  0         999    18
    5.5502    1.1392   23.6699 O      0  0  0         999    19
    7.2033    1.0283   25.3227 O      0  0  0           1  1823
    7.0009    3.3357   24.0053 C      0  0  0         999    21
    6.1759    4.0868   23.1489 C      0  0  0         999    22
    6.2682    5.4909   23.1347 C      0  0  0         999    23
    7.1843    6.1451   23.9771 C      0  0  0         999    24
    7.2745    7.5225   23.9624 F      0  0  0         999    25
    8.0108    5.3946   24.8342 C      0  0  0         999    26
    7.9186    3.9900   24.8486 C      0  0  0         999    27
    8.6279    0.0214   20.3722 C      0  0  0         999    28
    8.2049   -0.1895   19.0460 C      0  0  0         999    29
    4.7481    0.1955   16.2627 H      0  0  0         999    30
    4.5304   -0.2505   17.9550 H      0  0  0         999    31
    5.0501    1.3805   17.5327 H      0  0  0         999    32
    5.0133    0.9083   19.3332 H      0  0  0         999    33
    5.7513    1.2743   21.6478 H      0  0  0         999    34
    9.5156    0.1573   24.0937 H      0  0  0         999    35
    9.8610   -0.3756   22.4478 H      0  0  0         999    36
    8.9392    3.0132   23.1817 H      0  0  0         999    37
   12.4952    2.8857   22.3696 H      0  0  0         999    38
   13.8993    4.9082   22.0751 H      0  0  0         999    39
   12.8730    7.1143   22.2930 H      0  0  0         999    40
    9.1860    5.4462   23.1307 H      0  0  0         999    41
    5.4909    3.5992   22.5196 H      0  0  0         999    42
    5.6504    6.0513   22.4951 H      0  0  0         999    43
    8.6967    5.8818   25.4631 H      0  0  0         999    44
    8.5347    3.4298   25.4896 H      0  0  0         999    45
    9.6100   -0.2191   20.6538 H      0  0  0         999    46
    8.8713   -0.5884   18.3396 H      0  0  0         999    47
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6 28  2  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 35  1  0
  8 36  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 15 16  2  0
 15 40  1  0
 16 17  1  0
 17 41  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 44  1  0
 27 45  1  0
 28 29  1  0
 28 46  1  0
 29 47  1  0
M  END
>  <Name>  (39)
KEI-TRE-d5e2018a-95
 
>  <G-TOT>  (39)
-39.855
 
>  <RESIDUE_1>  (39)
SER(144)A
 
>  <RESIDUE_2>  (39)
GLU(166)A
 
>  <RESIDUE_3>  (39)
GLN(189)A
 
>  <original SMILES>  (39)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1
 
>  <ref_mols>  (39)
x0678_0
 
>  <ref_pdb>  (39)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-99
  THINK    52020    3D                        KEI-TRE-D5E2018A-99(1)
 
 39 40                        999 V2000
    9.5589    1.9667   22.8952 C      0  0  0         999     1
    9.2296    0.5014   22.6423 C      0  1  0         999     2
    8.5445    0.3604   21.3188 C      0  0  0         999     3
    8.7958    1.1313   20.4233 O      0  0  0           1  1621
    7.6424   -0.6320   21.1252 N      0  0  0         999     5
    6.9879   -0.7667   19.8609 C      0  0  0         999     6
    6.0502   -1.7918   19.6556 C      0  0  0         999     7
    5.4402   -1.8849   18.3924 C      0  0  0         999     8
    5.7838   -0.9456   17.3989 C      0  0  0         999     9
    6.6834    0.0451   17.5978 N      0  0  0           1  1344
    7.2793    0.1287   18.8115 C      0  0  0         999    11
    8.3664    0.0232   23.6772 N      0  0  0         999    12
    8.4155   -1.3555   24.0537 C      0  0  0         999    13
    9.3077   -2.2291   23.4077 C      0  0  0         999    14
    9.3563   -3.5860   23.7766 C      0  0  0         999    15
    8.5127   -4.0703   24.7917 C      0  0  0         999    16
    8.5747   -5.7899   25.2587 Cl     0  0  0         999    17
    7.6190   -3.1963   25.4391 C      0  0  0         999    18
    7.5711   -1.8392   25.0709 C      0  0  0         999    19
    7.0939    1.2792   24.5955 S      0  0  0         999    20
    5.5179    1.2919   23.6953 C      0  0  0         999    21
    6.8665    0.8214   25.9310 O      0  0  0           1  1823
    7.6479    2.5972   24.6222 O      0  0  0         999    23
   10.0536    2.0748   23.8492 H      0  0  0         999    24
    8.6459    2.5436   22.8979 H      0  0  0         999    25
   10.2086    2.3282   22.1119 H      0  0  0         999    26
   10.1417   -0.0769   22.6387 H      0  0  0         999    27
    7.4405   -1.2510   21.8442 H      0  0  0         999    28
    5.8119   -2.4683   20.4225 H      0  0  0         999    29
    4.7402   -2.6416   18.1922 H      0  0  0         999    30
    5.3196   -1.0183   16.4599 H      0  0  0         999    31
    7.9846    0.8888   18.9769 H      0  0  0         999    32
    9.9382   -1.8687   22.6494 H      0  0  0         999    33
   10.0230   -4.2375   23.2933 H      0  0  0         999    34
    6.9881   -3.5572   26.1969 H      0  0  0         999    35
    6.9055   -1.1871   25.5550 H      0  0  0         999    36
    4.8227    1.9633   24.1774 H      0  0  0         999    37
    5.1036    0.2946   23.6844 H      0  0  0         999    38
    5.6877    1.6203   22.6806 H      0  0  0         999    39
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 12  1  0
  2 27  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 31  1  0
 10 11  1  0
 11 32  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 18 35  1  0
 19 36  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END
>  <Name>  (40)
KEI-TRE-d5e2018a-99
 
>  <G-TOT>  (40)
-39.711
 
>  <RESIDUE_1>  (40)
SER(144)A
 
>  <RESIDUE_2>  (40)
GLU(166)A
 
>  <RESIDUE_3>  (40)
GLN(189)A
 
>  <original SMILES>  (40)
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
 
>  <ref_mols>  (40)
x0678_0
 
>  <ref_pdb>  (40)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-96
  THINK    52020    3D                        KEI-TRE-D5E2018A-96(53)
 
 53 56                        999 V2000
    4.9607    4.2903   22.1181 O      0  0  0           3  1628
    5.3229    3.1387   22.0743 C      0  0  0         999     2
    6.4636    2.6906   22.9342 C      0  0  0         999     3
    6.4910    3.4979   24.2253 C      0  0  0         999     4
    7.6393    3.0283   25.1088 C      0  0  0         999     5
    7.4627    1.5780   25.4355 C      0  0  0         999     6
    6.8543    1.2516   26.4267 O      0  0  0           1  1823
    7.9854    0.6316   24.6187 N      0  0  0         999     8
    7.8298   -0.8026   24.8894 C      0  0  0         999     9
    7.1988   -1.5331   23.6869 C      0  0  0         999    10
    7.8751   -1.2132   22.3439 C      0  0  0         999    11
    6.9980   -1.6886   21.2278 C      0  0  0         999    12
    6.1568   -2.7451   21.2795 N      0  0  0         999    13
    5.5554   -2.8666   20.1321 O      0  0  0           1  1335
    5.9599   -1.9020   19.2542 C      0  0  0         999    15
    5.6027   -1.6247   17.9230 C      0  0  0         999    16
    6.1925   -0.5412   17.2463 C      0  0  0         999    17
    7.1399    0.2660   17.9004 C      0  0  0         999    18
    7.7180    1.3285   17.2363 F      0  0  0         999    19
    7.4981   -0.0111   19.2332 C      0  0  0         999    20
    6.9076   -1.0938   19.9104 C      0  0  0         999    21
    8.1561    0.2893   22.1595 C      0  0  0         999    22
    8.7422    0.9782   23.4082 C      0  0  0         999    23
    4.7011    2.2588   21.2528 N      0  0  0         999  1628
    3.6120    2.6920   20.4337 C      0  0  0         999    25
    3.1790    4.0271   20.4809 C      0  0  0         999    26
    2.0996    4.4002   19.6607 C      0  0  0         999    27
    1.5121    3.4293   18.8243 C      0  0  0         999    28
    1.9322    2.1443   18.7750 N      0  0  0         999    29
    2.9652    1.7817   19.5728 C      0  0  0         999    30
    7.3919    2.8352   22.4015 H      0  0  0         999    31
    6.3449    1.6430   23.1691 H      0  0  0         999    32
    6.6240    4.5437   23.9911 H      0  0  0         999    33
    5.5571    3.3646   24.7510 H      0  0  0         999    34
    7.6469    3.6035   26.0229 H      0  0  0         999    35
    8.5748    3.1684   24.5876 H      0  0  0         999    36
    7.2003   -0.9350   25.7570 H      0  0  0         999    37
    8.8010   -1.2300   25.0907 H      0  0  0         999    38
    7.2436   -2.5984   23.8589 H      0  0  0         999    39
    6.1603   -1.2435   23.6210 H      0  0  0         999    40
    8.8129   -1.7469   22.2955 H      0  0  0         999    41
    4.8952   -2.2266   17.4333 H      0  0  0         999    42
    5.9249   -0.3351   16.2520 H      0  0  0         999    43
    8.2061    0.5908   19.7223 H      0  0  0         999    44
    8.8385    0.4206   21.3327 H      0  0  0         999    45
    7.2258    0.7782   21.9100 H      0  0  0         999    46
    8.7187    2.0488   23.2681 H      0  0  0         999    47
    9.7678    0.6634   23.5338 H      0  0  0         999    48
    4.9947    1.3348   21.2204 H      0  0  0         999    49
    3.6470    4.7257   21.1098 H      0  0  0         999    50
    1.7373    5.3856   19.6709 H      0  0  0         999    51
    0.7103    3.7171   18.2104 H      0  0  0         999    52
    3.2966    0.7856   19.5494 H      0  0  0         999    53
  1  2  2  0
  2  3  1  0
  2 24  1  0
  3  4  1  0
  3 31  1  0
  3 32  1  0
  4  5  1  0
  4 33  1  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  5 36  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
  9 37  1  0
  9 38  1  0
 10 11  1  0
 10 39  1  0
 10 40  1  0
 11 12  1  0
 11 22  1  0
 11 41  1  0
 12 21  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 43  1  0
 18 20  2  0
 18 19  1  0
 20 21  1  0
 20 44  1  0
 22 23  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 50  1  0
 27 28  1  0
 27 51  1  0
 28 29  2  0
 28 52  1  0
 29 30  1  0
 30 53  1  0
M  END
>  <Name>  (41)
KEI-TRE-d5e2018a-96
 
>  <G-TOT>  (41)
-39.701
 
>  <RESIDUE_1>  (41)
GLY(143)A
 
>  <RESIDUE_2>  (41)
GLU(166)A
 
>  <RESIDUE_3>  (41)
GLN(189)A
 
>  <original SMILES>  (41)
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1
 
>  <ref_mols>  (41)
x0678_0
 
>  <ref_pdb>  (41)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-33
  THINK    52020    3D                        KEI-TRE-D5E2018A-33(82)
 
 51 53                        999 V2000
    8.6928   -5.4739   23.4270 C      0  0  0         999     1
    7.8882   -4.8471   22.4572 O      0  0  0         999     2
    7.5625   -3.5721   22.9539 C      0  0  0         999     3
    8.0400   -3.1638   24.2120 C      0  0  0         999     4
    7.7133   -1.8893   24.7100 C      0  0  0         999     5
    6.9091   -1.0216   23.9497 C      0  0  0         999     6
    6.4896    0.6215   24.5955 S      0  0  0         999     7
    5.2860    0.5305   25.3631 O      0  0  0         999     8
    7.5500    1.0772   25.4397 O      0  0  0           1  1823
    6.2310    1.9069   23.0715 N      0  0  0         999    10
    7.3532    2.6341   22.5650 C      0  0  0         999    11
    8.5971    1.8181   22.7304 C      0  0  0         999    12
    8.5257    0.6121   22.7071 O      0  0  0         999    13
    9.7945    2.4273   22.9052 N      0  0  0           1  1624
   10.9796    1.6425   23.0628 C      0  0  0         999    15
   12.2248    2.2682   23.2350 C      0  0  0         999    16
   13.3595    1.4509   23.3783 C      0  0  0         999    17
   13.1983    0.0505   23.3563 C      0  0  0         999    18
   11.9981   -0.5523   23.1954 N      0  0  0         999    19
   10.9058    0.2346   23.0460 C      0  0  0         999    20
    4.9343    2.0929   22.4982 C      0  0  0         999    21
    4.7598    2.9910   21.4304 C      0  0  0         999    22
    3.4843    3.1759   20.8662 C      0  0  0         999    23
    2.3818    2.4621   21.3685 C      0  0  0         999    24
    0.7657    2.6967   20.6524 Cl     0  0  0         999    25
    2.5557    1.5621   22.4367 C      0  0  0         999    26
    3.8314    1.3767   23.0009 C      0  0  0         999    27
    6.4308   -1.4290   22.6901 C      0  0  0         999    28
    6.7580   -2.7035   22.1916 C      0  0  0         999    29
    6.2816   -3.1098   20.9320 O      0  0  0           1  1335
    5.5132   -2.0485   20.4195 C      0  0  0         999    31
    8.9720   -6.4619   23.0922 H      0  0  0         999    32
    9.5845   -4.8853   23.5879 H      0  0  0         999    33
    8.1428   -5.5518   24.3534 H      0  0  0         999    34
    8.6406   -3.8111   24.7810 H      0  0  0         999    35
    8.0706   -1.5860   25.6496 H      0  0  0         999    36
    7.1997    2.8463   21.5168 H      0  0  0         999    37
    7.4558    3.5613   23.1087 H      0  0  0         999    38
    9.8478    3.3957   22.9237 H      0  0  0         999    39
   12.3054    3.3143   23.2556 H      0  0  0         999    40
   14.3117    1.8767   23.5003 H      0  0  0         999    41
   14.0500   -0.5530   23.4700 H      0  0  0         999    42
    9.9689   -0.2212   22.9136 H      0  0  0         999    43
    5.5825    3.5247   21.0550 H      0  0  0         999    44
    3.3557    3.8471   20.0690 H      0  0  0         999    45
    1.7329    1.0290   22.8127 H      0  0  0         999    46
    3.9608    0.7042   23.7968 H      0  0  0         999    47
    5.8294   -0.7820   22.1219 H      0  0  0         999    48
    5.1219   -2.3114   19.4477 H      0  0  0         999    49
    6.1334   -1.1683   20.3295 H      0  0  0         999    50
    4.6935   -1.8420   21.0922 H      0  0  0         999    51
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6 28  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 39  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 41  1  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 20 43  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 46  1  0
 27 47  1  0
 28 29  1  0
 28 48  1  0
 29 30  1  0
 30 31  1  0
 31 49  1  0
 31 50  1  0
 31 51  1  0
M  END
>  <Name>  (42)
KEI-TRE-d5e2018a-33
 
>  <G-TOT>  (42)
-39.67
 
>  <RESIDUE_1>  (42)
GLY(143)A
 
>  <RESIDUE_2>  (42)
GLU(166)A
 
>  <RESIDUE_3>  (42)
GLN(189)A
 
>  <original SMILES>  (42)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC
 
>  <ref_mols>  (42)
x0678_0
 
>  <ref_pdb>  (42)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-36
  THINK    52020    3D                        KEI-TRE-D5E2018A-36(18)
 
 44 46                        999 V2000
   12.0046    1.9546   22.8018 O      0  0  0         999     1
   10.8060    2.0289   22.6711 C      0  0  0         999     2
   10.1932    3.2366   22.7147 N      0  0  0           1  1624
   10.9655    4.4233   22.9155 C      0  0  0         999     4
   10.3360    5.6779   22.9588 C      0  0  0         999     5
   11.1413    6.8141   23.1516 C      0  0  0         999     6
   12.5325    6.6451   23.3046 C      0  0  0         999     7
   13.1387    5.4362   23.2680 N      0  0  0         999     8
   12.3645    4.3422   23.0715 C      0  0  0         999     9
    9.9976    0.7866   22.4608 C      0  0  0         999    10
   10.6344   -0.4658   22.4087 C      0  0  0         999    11
    9.8758   -1.6342   22.2102 C      0  0  0         999    12
    8.4800   -1.5509   22.0637 C      0  0  0         999    13
    7.6734   -2.7942   21.8525 C      0  0  0         999    14
    6.1911   -2.4027   20.8810 S      0  0  0         999    15
    5.3821   -1.4681   21.6001 O      0  0  0         999    16
    5.4421   -3.6020   20.6673 O      0  0  0           1  1335
    6.6303   -1.7582   19.4349 N      0  0  0         999    18
    5.3819   -1.4324   18.6254 C      0  0  0         999    19
    5.7734   -0.8002   17.2963 C      0  0  0         999    20
    6.5535    0.4848   17.5404 O      0  0  0           1  1344
    7.8169    0.1840   18.3357 C      0  0  0         999    22
    7.4522   -0.4354   19.6784 C      0  0  0         999    23
    7.8416   -0.2973   22.1158 C      0  0  0         999    24
    8.6000    0.8708   22.3153 C      0  0  0         999    25
    9.2308    3.2963   22.6098 H      0  0  0         999    26
    9.2952    5.7648   22.8503 H      0  0  0         999    27
   10.7136    7.7726   23.1812 H      0  0  0         999    28
   13.1264    7.4980   23.4541 H      0  0  0         999    29
   12.8233    3.3984   23.0340 H      0  0  0         999    30
   11.6767   -0.5294   22.5180 H      0  0  0         999    31
   10.3525   -2.5689   22.1714 H      0  0  0         999    32
    8.2687   -3.5219   21.3211 H      0  0  0         999    33
    7.3797   -3.1994   22.8096 H      0  0  0         999    34
    4.8278   -2.3408   18.4405 H      0  0  0         999    35
    4.7642   -0.7430   19.1818 H      0  0  0         999    36
    4.8815   -0.5757   16.7301 H      0  0  0         999    37
    6.3874   -1.4914   16.7381 H      0  0  0         999    38
    8.3630    1.1011   18.5009 H      0  0  0         999    39
    8.4348   -0.5053   17.7793 H      0  0  0         999    40
    8.3549   -0.6686   20.2235 H      0  0  0         999    41
    6.8554    0.2616   20.2481 H      0  0  0         999    42
    6.7993   -0.2341   22.0058 H      0  0  0         999    43
    8.1234    1.8056   22.3556 H      0  0  0         999    44
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 30  1  0
 10 11  1  0
 10 25  2  0
 11 12  2  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 13 24  2  0
 14 15  1  0
 14 33  1  0
 14 34  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 35  1  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 25 44  1  0
M  END
>  <Name>  (43)
KEI-TRE-d5e2018a-36
 
>  <G-TOT>  (43)
-39.596
 
>  <RESIDUE_1>  (43)
GLY(143)A
 
>  <RESIDUE_2>  (43)
SER(144)A
 
>  <RESIDUE_3>  (43)
GLU(166)A
 
>  <original SMILES>  (43)
O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (43)
x0678_0
 
>  <ref_pdb>  (43)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-90
  THINK    52020    3D                        KEI-TRE-D5E2018A-90(29)
 
 40 42                        999 V2000
    8.6277   -2.5773   21.5493 O      0  0  0         999  1335
    8.0362   -2.2238   22.5415 C      0  0  0         999     2
    7.1374   -3.0525   23.1259 N      0  0  0         999     3
    6.8891   -4.3456   22.5681 C      0  0  0         999     4
    5.9571   -5.2076   23.1684 C      0  0  0         999     5
    5.7549   -6.4706   22.5847 C      0  0  0         999     6
    6.4810   -6.8092   21.4247 C      0  0  0         999     7
    7.3753   -5.9771   20.8433 N      0  0  0           1   312
    7.5783   -4.7642   21.4115 C      0  0  0         999     9
    8.2961   -0.8701   23.1254 C      0  0  0         999    10
    9.2339   -0.0131   22.5230 C      0  0  0         999    11
    9.4799    1.2591   23.0713 C      0  0  0         999    12
   10.4787    2.1702   22.4286 C      0  0  0         999    13
   11.0660    1.8170   21.4337 O      0  0  0         999  1823
   10.7242    3.3911   22.9627 N      0  0  0           1  1624
   11.6783    4.2614   22.3487 C      0  0  0         999    16
   11.9507    5.5200   22.9090 C      0  0  0         999    17
   12.8920    6.3404   22.2627 C      0  0  0         999    18
   13.5256    5.8630   21.0973 C      0  0  0         999    19
   13.2671    4.6486   20.5601 N      0  0  0         999    20
   12.3524    3.8621   21.1764 C      0  0  0         999    21
    8.7883    1.6752   24.2225 C      0  0  0         999    22
    7.8492    0.8179   24.8264 C      0  0  0         999    23
    7.1458    1.2396   25.9978 N      3  0  0         999    24
    6.2452    0.4175   26.5770 O      0  0  0           1  1823
    7.3825    2.4599   26.5246 O      5  0  0         999  1628
    7.6025   -0.4539   24.2774 C      0  0  0         999    27
    6.6625   -2.7686   23.9226 H      0  0  0         999    28
    5.4272   -4.9177   24.0272 H      0  0  0         999    29
    5.0744   -7.1503   23.0058 H      0  0  0         999    30
    6.3201   -7.7520   20.9915 H      0  0  0         999    31
    8.2749   -4.1115   20.9742 H      0  0  0         999    32
    9.7511   -0.3227   21.6632 H      0  0  0         999    33
   10.2527    3.6747   23.7615 H      0  0  0         999    34
   11.4660    5.8388   23.7841 H      0  0  0         999    35
   13.1194    7.2928   22.6418 H      0  0  0         999    36
   14.2317    6.4792   20.6238 H      0  0  0         999    37
   12.1374    2.9200   20.7658 H      0  0  0         999    38
    8.9721    2.6247   24.6315 H      0  0  0         999    39
    6.9009   -1.0926   24.7272 H      0  0  0         999    40
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  9 32  1  0
 10 11  1  0
 10 27  2  0
 11 12  2  0
 11 33  1  0
 12 13  1  0
 12 22  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 21 38  1  0
 22 23  2  0
 22 39  1  0
 23 27  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 40  1  0
M  CHG  2  24   1  26  -1
M  END
>  <Name>  (44)
KEI-TRE-d5e2018a-90
 
>  <G-TOT>  (44)
-39.439
 
>  <RESIDUE_1>  (44)
HIS(41)A
 
>  <RESIDUE_2>  (44)
GLU(166)A
 
>  <RESIDUE_3>  (44)
GLN(189)A
 
>  <original SMILES>  (44)
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
 
>  <ref_mols>  (44)
x0678_0
 
>  <ref_pdb>  (44)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-81
  THINK    52020    3D                        KEI-TRE-D5E2018A-81(1)
 
 42 43                        999 V2000
    7.4332    3.4944   24.8522 C      0  0  0         999     1
    7.0147    2.8486   23.5379 C      0  0  0         999     2
    8.2461    2.5127   22.7071 C      0  1  0         999     3
    7.8261    1.8786   21.4177 C      0  0  0         999     4
    8.5482    1.0758   20.8760 O      0  0  0           1  1621
    6.6361    2.2052   20.8581 N      0  0  0         999     6
    6.2350    1.5995   19.6264 C      0  0  0         999     7
    5.0027    1.9342   19.0420 C      0  0  0         999     8
    4.6524    1.3052   17.8344 C      0  0  0         999     9
    5.5513    0.3830   17.2608 C      0  0  0         999    10
    6.7408    0.0640   17.8209 N      0  0  0           1  1344
    7.0739    0.6619   18.9899 C      0  0  0         999    12
    9.0764    1.6039   23.4348 N      0  0  0         999    13
   10.4916    1.6261   23.2311 C      0  0  0         999    14
   11.3179    0.7373   23.9410 C      0  0  0         999    15
   12.7106    0.7589   23.7422 C      0  0  0         999    16
   13.2780    1.6692   22.8334 C      0  0  0         999    17
   12.4515    2.5595   22.1221 C      0  0  0         999    18
   11.0588    2.5373   22.3202 C      0  0  0         999    19
    8.2605    0.3053   24.7341 S      0  0  0         999    20
    7.8564   -1.2340   23.8613 C      0  0  0         999    21
    9.2057    0.0223   25.7691 O      0  0  0         999    22
    7.0740    0.8672   25.3010 O      0  0  0           1  1823
    6.5599    3.7326   25.4413 H      0  0  0         999    24
    8.0613    2.8102   25.4033 H      0  0  0         999    25
    7.9845    4.4000   24.6466 H      0  0  0         999    26
    6.4634    1.9429   23.7435 H      0  0  0         999    27
    6.3865    3.5328   22.9868 H      0  0  0         999    28
    8.7982    3.4175   22.5001 H      0  0  0         999    29
    6.0562    2.8498   21.2930 H      0  0  0         999    30
    4.3622    2.6332   19.4934 H      0  0  0         999    31
    3.7365    1.5187   17.3674 H      0  0  0         999    32
    5.2850   -0.0781   16.3558 H      0  0  0         999    33
    7.9913    0.4179   19.4389 H      0  0  0         999    34
   10.8953    0.0569   24.6200 H      0  0  0         999    35
   13.3267    0.0945   24.2730 H      0  0  0         999    36
   14.3174    1.6850   22.6853 H      0  0  0         999    37
   12.8745    3.2402   21.4437 H      0  0  0         999    38
   10.4423    3.2004   21.7885 H      0  0  0         999    39
    7.4165   -1.9429   24.5472 H      0  0  0         999    40
    8.7579   -1.6546   23.4410 H      0  0  0         999    41
    7.1559   -1.0221   23.0671 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 27  1  0
  2 28  1  0
  3  4  1  0
  3 13  1  0
  3 29  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
 10 11  2  0
 10 33  1  0
 11 12  1  0
 12 34  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 39  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
M  END
>  <Name>  (45)
KEI-TRE-d5e2018a-81
 
>  <G-TOT>  (45)
-38.225
 
>  <RESIDUE_1>  (45)
SER(144)A
 
>  <RESIDUE_2>  (45)
GLU(166)A
 
>  <RESIDUE_3>  (45)
GLN(189)A
 
>  <original SMILES>  (45)
CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O
 
>  <ref_mols>  (45)
x0678_0
 
>  <ref_pdb>  (45)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-97
  THINK    52020    3D                        KEI-TRE-D5E2018A-97(50)
 
 47 49                        999 V2000
    5.5072   -7.0860   21.1397 C      0  0  0         999     1
    5.5924   -5.6998   21.5562 N      0  0  0         999   312
    4.7698   -5.4999   22.7334 C      0  0  0         999     3
    7.1502   -5.3135   21.9083 S      0  0  0         999     4
    7.6010   -6.1293   22.9928 O      0  0  0         999   312
    7.9752   -5.5323   20.7610 O      0  0  0           1   312
    7.2332   -3.5688   22.4020 C      0  0  0         999     7
    7.4507   -2.5733   21.4335 C      0  0  0         999     8
    7.5163   -1.2207   21.8156 C      0  0  0         999     9
    7.3642   -0.8631   23.1669 C      0  0  0         999    10
    7.4314    0.5121   23.5532 N      0  0  0         999    11
    7.6560    1.6343   22.6235 C      0  0  0         999    12
    7.7505    2.9263   23.4690 C      0  1  0         999    13
    9.0276    3.6414   23.1548 C      0  0  0         999    14
    9.0724    4.8455   23.2411 O      0  0  0         999    15
   10.1254    2.9430   22.7762 N      0  0  0           1  1624
   11.3427    3.6313   22.4773 C      0  0  0         999    17
   11.4010    5.0322   22.5573 C      0  0  0         999    18
   12.6195    5.6609   22.2467 C      0  0  0         999    19
   13.7241    4.8639   21.8835 C      0  0  0         999    20
   13.6697    3.5140   21.8110 N      0  0  0         999    21
   12.4930    2.9086   22.1001 C      0  0  0         999    22
    7.7557    2.4789   24.9446 C      0  0  0         999    23
    7.2857    1.0048   24.9356 C      0  0  0         999    24
    6.8766    0.3760   25.8823 O      0  0  0           1  1823
    7.1462   -1.8592   24.1372 C      0  0  0         999    26
    7.0798   -3.2115   23.7549 C      0  0  0         999    27
    6.1168   -7.2464   20.2628 H      0  0  0         999    28
    4.4799   -7.3288   20.9111 H      0  0  0         999    29
    5.8560   -7.7223   21.9396 H      0  0  0         999    30
    4.8258   -4.4697   23.0527 H      0  0  0         999    31
    3.7446   -5.7472   22.5000 H      0  0  0         999    32
    5.1207   -6.1410   23.5286 H      0  0  0         999    33
    7.5645   -2.8393   20.4240 H      0  0  0         999    34
    7.6789   -0.4782   21.0914 H      0  0  0         999    35
    6.8236    1.7095   21.9395 H      0  0  0         999    36
    8.5739    1.4827   22.0749 H      0  0  0         999    37
    6.9031    3.5667   23.2730 H      0  0  0         999    38
   10.0854    1.9764   22.7080 H      0  0  0         999    39
   10.5598    5.5930   22.8407 H      0  0  0         999    40
   12.7053    6.7065   22.2843 H      0  0  0         999    41
   14.6322    5.3405   21.6588 H      0  0  0         999    42
   12.4353    1.8618   22.0409 H      0  0  0         999    43
    7.0587    3.0799   25.5099 H      0  0  0         999    44
    8.7490    2.5576   25.3612 H      0  0  0         999    45
    7.0333   -1.5929   25.1467 H      0  0  0         999    46
    6.9157   -3.9543   24.4786 H      0  0  0         999    47
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4  7  1  0
  4  5  2  0
  4  6  2  0
  7  8  1  0
  7 27  2  0
  8  9  2  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 26  2  0
 10 11  1  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 12 36  1  0
 12 37  1  0
 13 14  1  0
 13 23  1  0
 13 38  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 39  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  2  0
 26 27  1  0
 26 46  1  0
 27 47  1  0
M  END
>  <Name>  (46)
KEI-TRE-d5e2018a-97
 
>  <G-TOT>  (46)
-38.176
 
>  <RESIDUE_1>  (46)
HIS(41)A
 
>  <RESIDUE_2>  (46)
GLU(166)A
 
>  <RESIDUE_3>  (46)
GLN(189)A
 
>  <original SMILES>  (46)
CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
 
>  <ref_mols>  (46)
x0678_0
 
>  <ref_pdb>  (46)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-86
  THINK    52020    3D                        KEI-TRE-D5E2018A-86(5)
 
 46 48                        999 V2000
    5.7506   -6.3045   20.6532 C      0  0  0         999     1
    4.7443   -6.2715   21.7610 C      0  0  0         999     2
    3.5574   -7.0179   21.6559 C      0  0  0         999     3
    2.6107   -6.9864   22.6965 C      0  0  0         999     4
    2.8504   -6.2085   23.8429 C      0  0  0         999     5
    4.0385   -5.4609   23.9491 C      0  0  0         999     6
    4.9856   -5.4933   22.9091 C      0  0  0         999     7
    6.1934   -4.7353   23.0182 N      0  0  0           1  1309
    6.5268   -3.6042   24.6458 S      0  0  0         999     9
    5.2723   -3.1894   25.1927 O      0  0  0         999    10
    7.2549   -4.3576   25.6193 O      0  0  0         999    11
    7.4799   -2.1362   24.1652 C      0  0  0         999    12
    7.3123   -1.5771   22.8861 C      0  0  0         999    13
    8.0511   -0.4396   22.5119 C      0  0  0         999    14
    7.8713    0.1543   21.1495 C      0  0  0         999    15
    8.5059    1.1305   20.8276 O      0  0  0           1  1621
    6.9967   -0.4032   20.2775 N      0  0  0         999    17
    6.8249    0.1642   18.9762 C      0  0  0         999    18
    7.5488    1.3079   18.6020 C      0  0  0         999    19
    7.3382    1.8302   17.3138 C      0  0  0         999    20
    6.4266    1.1812   16.4561 C      0  0  0         999    21
    5.7326    0.0765   16.8144 N      0  0  0           1  1344
    5.9273   -0.4208   18.0593 C      0  0  0         999    23
    8.9582    0.1397   23.4167 C      0  0  0         999    24
    9.1268   -0.4193   24.6976 C      0  0  0         999    25
    8.3872   -1.5562   25.0722 C      0  0  0         999    26
    8.5650   -2.1492   26.4351 C      0  0  0         999    27
    6.5914   -5.6760   20.9072 H      0  0  0         999    28
    5.2945   -5.9429   19.7435 H      0  0  0         999    29
    6.0911   -7.3189   20.5064 H      0  0  0         999    30
    3.3772   -7.5992   20.8002 H      0  0  0         999    31
    1.7247   -7.5441   22.6167 H      0  0  0         999    32
    2.1438   -6.1853   24.6195 H      0  0  0         999    33
    4.2180   -4.8792   24.8048 H      0  0  0         999    34
    6.8521   -4.7675   22.3067 H      0  0  0         999    35
    6.6351   -2.0087   22.2095 H      0  0  0         999    36
    6.4871   -1.1870   20.5361 H      0  0  0         999    37
    8.2269    1.7595   19.2644 H      0  0  0         999    38
    7.8513    2.6893   16.9957 H      0  0  0         999    39
    6.2791    1.5740   15.4936 H      0  0  0         999    40
    5.3898   -1.2740   18.3525 H      0  0  0         999    41
    9.5095    0.9885   23.1371 H      0  0  0         999    42
    9.8045    0.0122   25.3736 H      0  0  0         999    43
    7.9211   -3.0095   26.5441 H      0  0  0         999    44
    9.5937   -2.4527   26.5627 H      0  0  0         999    45
    8.3116   -1.4130   27.1837 H      0  0  0         999    46
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4 32  1  0
  5  6  2  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  7  8  1  0
  8  9  1  0
  8 35  1  0
  9 12  1  0
  9 10  2  0
  9 11  2  0
 12 13  1  0
 12 26  2  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 24  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 37  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 39  1  0
 21 22  2  0
 21 40  1  0
 22 23  1  0
 23 41  1  0
 24 25  2  0
 24 42  1  0
 25 26  1  0
 25 43  1  0
 26 27  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
>  <Name>  (47)
KEI-TRE-d5e2018a-86
 
>  <G-TOT>  (47)
-37.845
 
>  <RESIDUE_1>  (47)
ASN(142)A
 
>  <RESIDUE_2>  (47)
SER(144)A
 
>  <RESIDUE_3>  (47)
GLU(166)A
 
>  <original SMILES>  (47)
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C
 
>  <ref_mols>  (47)
x0678_0
 
>  <ref_pdb>  (47)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-71
  THINK    52020    3D                        KEI-TRE-D5E2018A-71(7)
 
 53 56                        999 V2000
    8.0643   -4.9202   29.2896 O      0  0  0         999     1
    8.0410   -5.6370   28.3171 C      0  0  0         999     2
    7.8443   -6.9699   28.4619 N      0  0  0           3   331
    7.6641   -7.5286   29.7659 C      0  0  0         999     4
    7.6688   -6.6976   30.8984 C      0  0  0         999     5
    7.4947   -7.2975   32.1583 C      0  0  0         999     6
    7.3119   -8.6941   32.2281 C      0  0  0         999     7
    7.3025   -9.4942   31.1369 N      0  0  0         999     8
    7.4810   -8.9180   29.9239 C      0  0  0         999     9
    8.2296   -5.0520   26.9518 C      0  0  0         999    10
    8.3910   -3.6632   26.7981 C      0  0  0         999    11
    8.5673   -3.1121   25.5156 C      0  0  0         999    12
    8.5825   -3.9493   24.3855 C      0  0  0         999    13
    8.7701   -3.3623   23.0209 C      0  0  0         999    14
    7.4958   -3.0421   22.4558 N      0  0  0         999    15
    6.9459   -1.7362   22.6510 C      0  0  0         999    16
    7.6515   -0.7820   23.4057 C      0  0  0         999    17
    7.1112    0.5030   23.5995 C      0  0  0         999    18
    5.8651    0.8349   23.0385 C      0  0  0         999    19
    5.1580   -0.1197   22.2826 C      0  0  0         999    20
    5.6988   -1.4044   22.0880 C      0  0  0         999    21
    6.4844   -4.4180   21.3945 S      0  0  0         999    22
    5.7046   -3.7575   20.3938 O      0  0  0           1  1335
    7.4019   -5.3239   20.7750 O      0  0  0           1   312
    5.3755   -5.3294   22.5064 C      0  0  0         999    25
    4.1633   -5.8494   22.0188 C      0  0  0         999    26
    3.3025   -6.5553   22.8799 C      0  0  0         999    27
    3.6534   -6.7415   24.2290 C      0  0  0         999    28
    4.8670   -6.2212   24.7179 C      0  0  0         999    29
    5.7283   -5.5163   23.8567 C      0  0  0         999    30
    8.4210   -5.3398   24.5384 C      0  0  0         999    31
    8.2456   -5.8910   25.8212 C      0  0  0         999    32
    7.8257   -7.5452   27.6809 H      0  0  0         999    33
    7.7984   -5.6594   30.8074 H      0  0  0         999    34
    7.5007   -6.7153   33.0325 H      0  0  0         999    35
    7.1767   -9.1338   33.1721 H      0  0  0         999    36
    7.4829   -9.5287   29.0695 H      0  0  0         999    37
    8.3798   -3.0371   27.6412 H      0  0  0         999    38
    8.6877   -2.0748   25.4020 H      0  0  0         999    39
    9.3654   -2.4638   23.0957 H      0  0  0         999    40
    9.2753   -4.0773   22.3881 H      0  0  0         999    41
    8.5822   -1.0287   23.8251 H      0  0  0         999    42
    7.6390    1.2147   24.1634 H      0  0  0         999    43
    5.4621    1.7940   23.1833 H      0  0  0         999    44
    4.2269    0.1272   21.8639 H      0  0  0         999    45
    5.1717   -2.1158   21.5229 H      0  0  0         999    46
    3.9000   -5.7109   21.0117 H      0  0  0         999    47
    2.3974   -6.9431   22.5147 H      0  0  0         999    48
    3.0106   -7.2683   24.8712 H      0  0  0         999    49
    5.1296   -6.3593   25.7254 H      0  0  0         999    50
    6.6341   -5.1296   24.2212 H      0  0  0         999    51
    8.4315   -5.9655   23.6949 H      0  0  0         999    52
    8.1267   -6.9281   25.9350 H      0  0  0         999    53
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 33  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  7  8  2  0
  7 36  1  0
  8  9  1  0
  9 37  1  0
 10 11  1  0
 10 32  2  0
 11 12  2  0
 11 38  1  0
 12 13  1  0
 12 39  1  0
 13 14  1  0
 13 31  2  0
 14 15  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 42  1  0
 18 19  1  0
 18 43  1  0
 19 20  2  0
 19 44  1  0
 20 21  1  0
 20 45  1  0
 21 46  1  0
 22 25  1  0
 22 23  2  0
 22 24  2  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 47  1  0
 27 28  1  0
 27 48  1  0
 28 29  2  0
 28 49  1  0
 29 30  1  0
 29 50  1  0
 30 51  1  0
 31 32  1  0
 31 52  1  0
 32 53  1  0
M  END
>  <Name>  (48)
KEI-TRE-d5e2018a-71
 
>  <G-TOT>  (48)
-37.181
 
>  <RESIDUE_1>  (48)
HIS(41)A
 
>  <RESIDUE_2>  (48)
CYS(44)A
 
>  <RESIDUE_3>  (48)
GLY(143)A
 
>  <original SMILES>  (48)
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
 
>  <ref_mols>  (48)
x0678_0
 
>  <ref_pdb>  (48)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-93
  THINK    52020    3D                        KEI-TRE-D5E2018A-93(27)
 
 51 53                        999 V2000
    8.1279    6.6705   23.1230 C      0  0  0         999     1
    8.4993    5.4258   22.5820 O      0  0  0         999  1621
    8.1293    4.4418   23.5177 C      0  0  0         999     3
    7.5176    4.8173   24.7270 C      0  0  0         999     4
    7.1492    3.8346   25.6645 C      0  0  0         999     5
    7.3914    2.4765   25.3921 C      0  0  0         999     6
    7.0213    1.4943   26.3292 O      0  0  0           1  1823
    6.4391    2.1661   27.4201 C      0  0  0         999     8
    8.0033    2.1006   24.1814 C      0  0  0         999     9
    8.2508    0.7196   23.9040 N      0  0  0         999    10
    7.8809   -0.2790   24.8581 C      0  0  0         999    11
    7.5312   -1.5490   24.1470 C      0  0  0         999    12
    7.7285   -2.6099   24.6904 O      0  0  0         999  1335
    6.9986   -1.5085   22.9017 N      0  0  0         999    14
    6.6678   -2.7247   22.2263 C      0  0  0         999    15
    6.8890   -3.9629   22.8503 C      0  0  0         999    16
    6.5522   -5.1283   22.1409 C      0  0  0         999    17
    6.0011   -5.0046   20.8499 C      0  0  0         999    18
    5.7830   -3.8115   20.2500 N      0  0  0           1  1335
    6.1172   -2.6883   20.9291 C      0  0  0         999    20
    9.1197    0.1819   22.1731 S      0  0  0         999    21
    8.7954    1.1459   21.1673 O      0  0  0           1  1621
    8.6522   -1.1104   21.7762 O      0  0  0         999    23
   10.9202    0.1412   22.3983 C      0  0  0         999    24
   11.5318    0.9959   23.3333 C      0  0  0         999    25
   12.9271    0.9665   23.5085 C      0  0  0         999    26
   13.7134    0.0821   22.7488 C      0  0  0         999    27
   13.1033   -0.7741   21.8136 C      0  0  0         999    28
   11.7077   -0.7455   21.6390 C      0  0  0         999    29
    8.3712    3.0830   23.2441 C      0  0  0         999    30
    8.3918    7.4635   22.4400 H      0  0  0         999    31
    7.0612    6.6840   23.2928 H      0  0  0         999    32
    8.6424    6.8200   24.0613 H      0  0  0         999    33
    7.3367    5.8311   24.9317 H      0  0  0         999    34
    6.6921    4.1155   26.5663 H      0  0  0         999    35
    6.1359    1.4532   28.1722 H      0  0  0         999    36
    7.1581    2.8507   27.8449 H      0  0  0         999    37
    5.5748    2.7175   27.0803 H      0  0  0         999    38
    7.0257    0.0628   25.4219 H      0  0  0         999    39
    8.7065   -0.4598   25.5306 H      0  0  0         999    40
    6.8422   -0.6554   22.4686 H      0  0  0         999    41
    7.2926   -4.0169   23.8173 H      0  0  0         999    42
    6.7095   -6.0761   22.5657 H      0  0  0         999    43
    5.7469   -5.8797   20.3290 H      0  0  0         999    44
    5.9599   -1.7562   20.4722 H      0  0  0         999    45
   10.9452    1.6573   23.9007 H      0  0  0         999    46
   13.3817    1.6061   24.2069 H      0  0  0         999    47
   14.7554    0.0606   22.8805 H      0  0  0         999    48
   13.6890   -1.4345   21.2457 H      0  0  0         999    49
   11.2519   -1.3851   20.9416 H      0  0  0         999    50
    8.8271    2.8022   22.3405 H      0  0  0         999    51
  1  2  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  3  4  1  0
  3 30  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  9  2  0
  6  7  1  0
  7  8  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 30  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 39  1  0
 11 40  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 41  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 43  1  0
 18 19  2  0
 18 44  1  0
 19 20  1  0
 20 45  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 46  1  0
 26 27  1  0
 26 47  1  0
 27 28  2  0
 27 48  1  0
 28 29  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END
>  <Name>  (49)
KEI-TRE-d5e2018a-93
 
>  <G-TOT>  (49)
-36.494
 
>  <RESIDUE_1>  (49)
GLY(143)A
 
>  <RESIDUE_2>  (49)
GLU(166)A
 
>  <RESIDUE_3>  (49)
GLN(189)A
 
>  <original SMILES>  (49)
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1
 
>  <ref_mols>  (49)
x0678_0
 
>  <ref_pdb>  (49)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-11
  THINK    52020    3D                        KEI-TRE-D5E2018A-11(1)
 
 47 50                        999 V2000
    5.5962   -2.3709   20.0320 C      0  0  0         999     1
    6.2346   -3.1823   20.9880 O      0  0  0           1  1335
    7.1913   -2.3875   21.6458 C      0  0  0         999     3
    6.7392   -0.9333   21.6607 C      0  0  0         999     4
    7.7752   -0.0731   22.3721 C      0  0  0         999     5
    7.3321    1.2866   22.3801 N      0  0  0         999     6
    8.1691    2.4056   22.3828 C      0  0  0         999     7
    9.6661    2.3900   22.3705 C      0  0  0         999     8
   10.2552    1.3358   22.3525 O      0  0  0         999     9
   10.3577    3.5552   22.3794 N      0  0  0           1  1822
   11.7875    3.5378   22.3675 C      0  0  0         999    11
   12.5094    4.7422   22.3627 C      0  0  0         999    12
   13.9133    4.6702   22.3441 C      0  0  0         999    13
   14.5305    3.4025   22.3439 C      0  0  0         999    14
   13.8354    2.2420   22.3535 N      0  0  0         999    15
   12.4827    2.3110   22.3607 C      0  0  0         999    16
    7.3574    3.5402   22.3992 C      0  0  0         999    17
    5.9913    3.0913   22.4012 C      0  0  0         999    18
    4.7335    3.7280   22.4108 C      0  0  0         999    19
    4.6616    5.4964   22.4250 O      0  0  0           3  1628
    3.5806    3.0216   22.4093 N      0  0  0         999    21
    2.3425    3.5707   22.4222 C      0  0  0         999    22
    1.1682    2.7900   22.4155 C      0  0  0         999    23
    1.2688    1.3893   22.3989 C      0  0  0         999    24
    2.5541    0.8197   22.3965 C      0  0  0         999    25
    3.6770    1.6722   22.3983 C      0  0  0         999    26
    4.8448    0.9756   22.3837 N      0  0  0         999    27
    5.9968    1.6815   22.3860 C      0  0  0         999    28
    4.8502   -2.9436   19.5010 H      0  0  0         999    29
    5.1215   -1.5379   20.5290 H      0  0  0         999    30
    6.3289   -1.9995   19.3307 H      0  0  0         999    31
    7.3095   -2.7362   22.6611 H      0  0  0         999    32
    8.1365   -2.4634   21.1288 H      0  0  0         999    33
    5.7943   -0.8574   22.1783 H      0  0  0         999    34
    6.6203   -0.5848   20.6453 H      0  0  0         999    35
    7.8925   -0.4187   23.3885 H      0  0  0         999    36
    8.7206   -0.1427   21.8546 H      0  0  0         999    37
    9.8830    4.4010   22.3938 H      0  0  0         999    38
   12.0156    5.6688   22.3726 H      0  0  0         999    39
   14.4925    5.5458   22.3306 H      0  0  0         999    40
   15.5795    3.3572   22.3357 H      0  0  0         999    41
   11.9311    1.4176   22.3611 H      0  0  0         999    42
    7.6839    4.5381   22.4081 H      0  0  0         999    43
    2.2538    4.6168   22.4380 H      0  0  0         999    44
    0.2257    3.2525   22.4229 H      0  0  0         999    45
    0.4096    0.7856   22.3883 H      0  0  0         999    46
    2.6757   -0.2232   22.3937 H      0  0  0         999    47
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  3  4  1  0
  3 32  1  0
  3 33  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  5 37  1  0
  6  7  1  0
  6 28  1  0
  7  8  1  0
  7 17  2  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 38  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 39  1  0
 13 14  1  0
 13 40  1  0
 14 15  2  0
 14 41  1  0
 15 16  1  0
 16 42  1  0
 17 18  1  0
 17 43  1  0
 18 19  1  0
 18 28  2  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 25  2  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 26 27  2  0
 27 28  1  0
M  END
>  <Name>  (50)
KEI-TRE-d5e2018a-11
 
>  <G-TOT>  (50)
-36.255
 
>  <RESIDUE_1>  (50)
GLY(143)A
 
>  <RESIDUE_2>  (50)
GLU(166)A
 
>  <RESIDUE_3>  (50)
GLN(189)A
 
>  <original SMILES>  (50)
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21
 
>  <ref_mols>  (50)
x0678_0
 
>  <ref_pdb>  (50)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-84
  THINK    52020    3D                        KEI-TRE-D5E2018A-84(1)
 
 47 49                        999 V2000
    5.8478    1.5819   25.8456 C      0  0  0         999     1
    7.0805    1.1235   26.3462 O      0  0  0           1  1823
    7.1746   -0.2406   26.0220 C      0  0  0         999     3
    6.1335   -0.8702   25.3170 C      0  0  0         999     4
    6.2272   -2.2355   24.9931 C      0  0  0         999     5
    7.3616   -2.9730   25.3747 C      0  0  0         999     6
    7.4791   -4.7346   24.9569 S      0  0  0         999     7
    8.8555   -5.0884   24.8019 O      0  0  0         999     8
    6.9130   -5.5068   26.0195 O      0  0  0         999     9
    6.4853   -5.0946   23.2474 N      0  0  0         999    10
    7.1741   -4.9980   21.9981 C      0  0  0         999    11
    7.0843   -3.5966   21.4818 C      0  0  0         999    12
    6.1629   -3.2834   20.7676 O      0  0  0           1  1335
    8.0303   -2.6864   21.8156 N      0  0  0         999    14
    7.9399   -1.3487   21.3197 C      0  0  0         999    15
    6.8722   -0.9734   20.4890 C      0  0  0         999    16
    6.8341    0.3509   20.0221 C      0  0  0         999    17
    7.8536    1.2414   20.4153 C      0  0  0         999    18
    8.8790    0.8815   21.2198 N      0  0  0           1  1621
    8.9229   -0.3975   21.6617 C      0  0  0         999    20
    5.0986   -5.4426   23.2805 C      0  0  0         999    21
    4.4253   -5.5303   24.5117 C      0  0  0         999    22
    3.0614   -5.8727   24.5454 C      0  0  0         999    23
    2.3686   -6.1267   23.3488 C      0  0  0         999    24
    0.6404   -6.5600   23.3927 Cl     0  0  0         999    25
    3.0422   -6.0381   22.1162 C      0  0  0         999    26
    4.4061   -5.6956   22.0822 C      0  0  0         999    27
    8.4052   -2.3436   26.0804 C      0  0  0         999    28
    8.3119   -0.9783   26.4038 C      0  0  0         999    29
    5.7259    2.6310   26.0693 H      0  0  0         999    30
    5.8195    1.4382   24.7757 H      0  0  0         999    31
    5.0444    1.0218   26.3031 H      0  0  0         999    32
    5.2859   -0.3206   25.0312 H      0  0  0         999    33
    5.4494   -2.7043   24.4666 H      0  0  0         999    34
    8.2120   -5.2630   22.1394 H      0  0  0         999    35
    6.7241   -5.6738   21.2861 H      0  0  0         999    36
    8.7691   -2.9413   22.3895 H      0  0  0         999    37
    6.1249   -1.6614   20.2239 H      0  0  0         999    38
    6.0593    0.6726   19.3914 H      0  0  0         999    39
    7.8148    2.2311   20.0673 H      0  0  0         999    40
    9.7177   -0.6915   22.2806 H      0  0  0         999    41
    4.9412   -5.3409   25.4061 H      0  0  0         999    42
    2.5600   -5.9383   25.4656 H      0  0  0         999    43
    2.5260   -6.2290   21.2217 H      0  0  0         999    44
    4.9076   -5.6284   21.1619 H      0  0  0         999    45
    9.2527   -2.8943   26.3671 H      0  0  0         999    46
    9.0901   -0.5089   26.9292 H      0  0  0         999    47
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6 28  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 18 19  2  0
 18 40  1  0
 19 20  1  0
 20 41  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 44  1  0
 27 45  1  0
 28 29  1  0
 28 46  1  0
 29 47  1  0
M  END
>  <Name>  (51)
KEI-TRE-d5e2018a-84
 
>  <G-TOT>  (51)
-33.557
 
>  <RESIDUE_1>  (51)
GLY(143)A
 
>  <RESIDUE_2>  (51)
GLU(166)A
 
>  <RESIDUE_3>  (51)
GLN(189)A
 
>  <original SMILES>  (51)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1
 
>  <ref_mols>  (51)
x0678_0
 
>  <ref_pdb>  (51)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-68
  THINK    52020    3D                        KEI-TRE-D5E2018A-68(3)
 
 40 42                        999 V2000
    4.9259    1.0883   24.8165 C      0  0  0         999     1
    6.2583    0.4265   24.9831 C      0  0  0         999     2
    6.8985    0.5992   25.9929 O      0  0  0           1  1823
    6.7951   -0.4499   23.8946 C      0  0  0         999     4
    6.1682   -0.7259   22.6802 C      0  0  0         999     5
    7.0062   -1.5856   21.9657 N      0  0  0         999     6
    6.7275   -2.1161   20.6673 C      0  0  0         999     7
    6.0028   -3.4474   20.8152 C      0  0  0         999     8
    6.8573   -4.4136   21.5751 C      0  0  0         999     9
    7.6189   -5.1345   20.9755 O      0  0  0           1   312
    6.7768   -4.4792   22.9261 N      0  0  0           1  1309
    7.5953   -5.4040   23.6471 C      0  0  0         999    12
    7.5248   -5.4677   25.0482 C      0  0  0         999    13
    8.3555   -6.3893   25.7096 C      0  0  0         999    14
    9.2067   -7.2113   24.9434 C      0  0  0         999    15
    9.2713   -7.1537   23.5933 N      0  0  0         999    16
    8.4789   -6.2585   22.9563 C      0  0  0         999    17
    8.1582   -1.8486   22.7120 C      0  0  0         999    18
    9.2979   -2.6309   22.4556 C      0  0  0         999    19
   10.3248   -2.7150   23.4138 C      0  0  0         999    20
   10.2128   -2.0168   24.6290 C      0  0  0         999    21
    9.0720   -1.2332   24.8865 C      0  0  0         999    22
    8.0456   -1.1483   23.9280 C      0  0  0         999    23
    4.7005    1.6777   25.6931 H      0  0  0         999    24
    4.9507    1.7310   23.9490 H      0  0  0         999    25
    4.1639    0.3345   24.6843 H      0  0  0         999    26
    5.2385   -0.3562   22.3616 H      0  0  0         999    27
    7.6547   -2.2689   20.1350 H      0  0  0         999    28
    6.1052   -1.4240   20.1193 H      0  0  0         999    29
    5.0760   -3.2934   21.3478 H      0  0  0         999    30
    5.7905   -3.8504   19.8360 H      0  0  0         999    31
    6.1640   -3.8989   23.4042 H      0  0  0         999    32
    6.8714   -4.8458   25.5857 H      0  0  0         999    33
    8.3421   -6.4640   26.7568 H      0  0  0         999    34
    9.8197   -7.9011   25.4443 H      0  0  0         999    35
    8.5243   -6.1988   21.9089 H      0  0  0         999    36
    9.3828   -3.1528   21.5485 H      0  0  0         999    37
   11.1755   -3.2996   23.2212 H      0  0  0         999    38
   10.9793   -2.0798   25.3438 H      0  0  0         999    39
    8.9872   -0.7120   25.7941 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  4  1  0
  2  3  2  0
  4  5  2  0
  4 23  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  8 31  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 33  1  0
 14 15  1  0
 14 34  1  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 17 36  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
M  END
>  <Name>  (52)
KEI-TRE-d5e2018a-68
 
>  <G-TOT>  (52)
-30.956
 
>  <RESIDUE_1>  (52)
HIS(41)A
 
>  <RESIDUE_2>  (52)
ASN(142)A
 
>  <RESIDUE_3>  (52)
GLN(189)A
 
>  <original SMILES>  (52)
CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12
 
>  <ref_mols>  (52)
x0678_0
 
>  <ref_pdb>  (52)
x1093_0
 
$$$$
