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-10
  THINK    52020    3D                        KEI-TRE-D5E2018A-10(32)
 
 41 43                        999 V2000
    7.7902    3.5318   22.7370 O      0  0  0         999  1628
    8.8197    2.9215   22.5731 C      0  0  0         999     2
   10.0073    3.5060   22.8631 N      0  0  0           1  1624
   10.0419    4.8453   23.3632 C      0  0  0         999     4
    8.8482    5.5600   23.5538 C      0  0  0         999     5
    8.9375    6.8758   24.0411 C      0  0  0         999     6
   10.2097    7.4117   24.3267 C      0  0  0         999     7
   11.3596    6.7218   24.1478 N      0  0  0         999     8
   11.2747    5.4577   23.6683 C      0  0  0         999     9
    8.7835    1.5195   22.0497 C      0  0  0         999    10
    7.5508    0.9107   21.7557 C      0  0  0         999    11
    7.5153   -0.4073   21.2646 C      0  0  0         999    12
    5.9228   -1.1913   20.8857 S      0  0  0         999    13
    6.0529   -2.6085   21.0254 O      0  0  0           1  1335
    4.9371   -0.7186   21.8078 O      0  0  0         999    15
    5.4713   -0.8219   19.3498 N      0  0  0         999    16
    5.3289    0.6883   19.2130 C      0  0  0         999    17
    4.9459    1.0479   17.7836 C      0  0  0         999    18
    6.0203    0.5636   16.8188 O      0  0  0           1  1344
    6.1717   -0.9482   16.9244 C      0  0  0         999    20
    6.5706   -1.3339   18.3427 C      0  0  0         999    21
    8.7125   -1.1175   21.0672 C      0  0  0         999    22
    9.9472   -0.5089   21.3613 C      0  0  0         999    23
    9.9828    0.8096   21.8514 C      0  0  0         999    24
   11.6883    1.6508   22.2548 Br     0  0  0         999    25
   10.8340    3.0159   22.7315 H      0  0  0         999    26
    7.9171    5.1248   23.3390 H      0  0  0         999    27
    8.0709    7.4498   24.1898 H      0  0  0         999    28
   10.2676    8.3930   24.6958 H      0  0  0         999    29
   12.1602    4.9136   23.5182 H      0  0  0         999    30
    6.6559    1.4401   21.9027 H      0  0  0         999    31
    4.5620    1.0383   19.8881 H      0  0  0         999    32
    6.2677    1.1606   19.4618 H      0  0  0         999    33
    4.8454    2.1200   17.6986 H      0  0  0         999    34
    4.0048    0.5793   17.5362 H      0  0  0         999    35
    6.9337   -1.2807   16.2350 H      0  0  0         999    36
    5.2328   -1.4204   16.6755 H      0  0  0         999    37
    6.6502   -2.4086   18.4137 H      0  0  0         999    38
    7.5218   -0.8838   18.5860 H      0  0  0         999    39
    8.6856   -2.1011   20.7007 H      0  0  0         999    40
   10.8419   -1.0388   21.2148 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-10
 
>  <G-TOT>  (4)
-49.818
 
>  <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)ccc1Br
 
>  <ref_mols>  (4)
x0678_0
 
>  <ref_pdb>  (4)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-41
  THINK    52020    3D                        KEI-TRE-D5E2018A-41(9)
 
 58 61                        999 V2000
    7.9840   -6.6869   21.9287 C      0  0  0         999     1
    7.3674   -5.7607   21.0647 O      0  0  0           1   312
    7.1853   -4.5710   21.7980 C      0  0  0         999     3
    6.5804   -3.4536   21.1891 C      0  0  0         999     4
    6.3986   -2.2629   21.9211 C      0  0  0         999     5
    5.7944   -1.1461   21.3104 O      0  0  0         999     6
    5.4812   -1.5158   19.9882 C      0  0  0         999     7
    6.8217   -2.1895   23.2623 C      0  0  0         999     8
    6.6279   -0.9226   24.0391 C      0  0  0         999     9
    6.9900   -0.7670   25.3319 N      0  0  0         999  1823
    6.6712    0.6179   25.8488 O      0  0  0           1  1823
    6.0217    1.3490   24.6396 C      0  2  0         999    12
    6.8554    2.5358   24.2632 C      0  0  0         999    13
    7.7765    2.3960   23.4912 O      0  0  0         999    14
    6.5789    3.7580   24.7851 N      0  0  0         999    15
    7.3775    4.8884   24.4226 C      0  0  0         999    16
    7.2045    6.2112   24.8335 C      0  0  0         999    17
    8.2682    6.9460   24.1986 C      0  0  0         999    18
    8.4938    8.4190   24.3415 C      0  0  0         999    19
    9.0365    6.1128   23.4524 N      0  0  0         999    20
   10.1909    6.4619   22.6814 C      0  0  0         999    21
   11.1284    5.2938   22.6519 C      0  0  0         999    22
   12.3199    5.4906   22.5757 O      0  0  0         999    23
   10.6474    4.0278   22.7093 N      0  0  0           1  1624
   11.5496    2.9175   22.6799 C      0  0  0         999    25
   12.9346    3.1354   22.5959 C      0  0  0         999    26
   13.7799    2.0094   22.5603 C      0  0  0         999    27
   13.2038    0.7226   22.6242 C      0  0  0         999    28
   11.8693    0.5130   22.7110 N      0  0  0         999    29
   11.0542    1.5963   22.7339 C      0  0  0         999    30
    8.4956    4.8990   23.5819 N      0  0  0         999    31
    6.0036    0.3324   23.4642 C      0  0  0         999    32
    7.4271   -3.3079   23.8721 C      0  0  0         999    33
    7.6075   -4.4977   23.1407 C      0  0  0         999    34
    8.3713   -5.9161   23.9153 Cl     0  0  0         999    35
    8.1463   -7.6233   21.4120 H      0  0  0         999    36
    8.9350   -6.2903   22.2608 H      0  0  0         999    37
    7.3470   -6.8563   22.7858 H      0  0  0         999    38
    6.2647   -3.5068   20.1875 H      0  0  0         999    39
    5.0132   -0.6883   19.4732 H      0  0  0         999    40
    6.3886   -1.7936   19.4697 H      0  0  0         999    41
    4.8041   -2.3588   20.0021 H      0  0  0         999    42
    5.0141    1.6593   24.8843 H      0  0  0         999    43
    5.8377    3.8657   25.4046 H      0  0  0         999    44
    6.4588    6.5906   25.4704 H      0  0  0         999    45
    9.3584    8.7053   23.7595 H      0  0  0         999    46
    8.6664    8.6582   25.3826 H      0  0  0         999    47
    7.6245    8.9564   23.9861 H      0  0  0         999    48
    9.8898    6.7082   21.6727 H      0  0  0         999    49
   10.6837    7.3131   23.1313 H      0  0  0         999    50
    9.6903    3.8749   22.7700 H      0  0  0         999    51
   13.3312    4.1078   22.5587 H      0  0  0         999    52
   14.8226    2.1241   22.4881 H      0  0  0         999    53
   13.8413   -0.1134   22.6043 H      0  0  0         999    54
   10.0155    1.4474   22.7932 H      0  0  0         999    55
    4.9811    0.1309   23.1695 H      0  0  0         999    56
    6.5797    0.6987   22.6255 H      0  0  0         999    57
    7.7435   -3.2536   24.8740 H      0  0  0         999    58
  1  2  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2  3  1  0
  3  4  1  0
  3 34  2  0
  4  5  2  0
  4 39  1  0
  5  8  1  0
  5  6  1  0
  6  7  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8  9  1  0
  8 33  2  0
  9 32  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 32  1  0
 12 43  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 44  1  0
 16 17  1  0
 16 31  2  0
 17 18  2  0
 17 45  1  0
 18 19  1  0
 18 20  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 21  1  0
 20 31  1  0
 21 22  1  0
 21 49  1  0
 21 50  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 51  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 52  1  0
 27 28  1  0
 27 53  1  0
 28 29  2  0
 28 54  1  0
 29 30  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 34  1  0
 33 58  1  0
 34 35  1  0
M  END
>  <Name>  (5)
KEI-TRE-d5e2018a-41
 
>  <G-TOT>  (5)
-49.598
 
>  <RESIDUE_1>  (5)
HIS(41)A
 
>  <RESIDUE_2>  (5)
GLU(166)A
 
>  <RESIDUE_3>  (5)
GLN(189)A
 
>  <original SMILES>  (5)
COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)n(CC(=O)Nc4cccnc4)n3)C2)cc1Cl
 
>  <ref_mols>  (5)
x0678_0
 
>  <ref_pdb>  (5)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-13
  THINK    52020    3D                        KEI-TRE-D5E2018A-13(36)
 
 44 46                        999 V2000
   11.3509    1.4136   22.0730 C      0  0  0         999     1
   10.0274    0.7802   21.7761 C      0  0  0         999     2
    9.9717   -0.5357   21.2842 C      0  0  0         999     3
    8.7281   -1.1311   21.0041 C      0  0  0         999     4
    7.5391   -0.4110   21.2158 C      0  0  0         999     5
    5.9351   -1.1796   20.8543 S      0  0  0         999     6
    6.0572   -2.5985   20.9842 O      0  0  0           1  1335
    4.9662   -0.7052   21.7929 O      0  0  0         999     8
    5.4647   -0.7984   19.3270 N      0  0  0         999     9
    5.3224    0.7129   19.2030 C      0  0  0         999    10
    4.9217    1.0835   17.7813 C      0  0  0         999    11
    5.9831    0.6048   16.7995 O      0  0  0           1  1344
    6.1340   -0.9077   16.8920 C      0  0  0         999    13
    6.5504   -1.3042   18.3023 C      0  0  0         999    14
    7.5939    0.9066   21.7083 C      0  0  0         999    15
    8.8375    1.5016   21.9893 C      0  0  0         999    16
    8.8954    2.9021   22.5151 C      0  0  0         999    17
    7.8738    3.5157   22.7128 O      0  0  0         999  1628
   10.0936    3.4814   22.7691 N      0  0  0           1  1624
   10.1489    4.8192   23.2714 C      0  0  0         999    20
    8.9641    5.5328   23.5146 C      0  0  0         999    21
    9.0734    6.8471   24.0016 C      0  0  0         999    22
   10.3565    7.3828   24.2348 C      0  0  0         999    23
   11.4980    6.6939   24.0053 N      0  0  0         999    24
   11.3934    5.4312   23.5260 C      0  0  0         999    25
   11.1989    2.4181   22.4395 H      0  0  0         999    26
   11.9430    1.4470   21.1703 H      0  0  0         999    27
   11.8684    0.8320   22.8215 H      0  0  0         999    28
   10.8589   -1.0745   21.1257 H      0  0  0         999    29
    8.6878   -2.1139   20.6367 H      0  0  0         999    30
    4.5645    1.0588   19.8904 H      0  0  0         999    31
    6.2649    1.1823   19.4434 H      0  0  0         999    32
    4.8215    2.1562   17.7055 H      0  0  0         999    33
    3.9770    0.6178   17.5425 H      0  0  0         999    34
    6.8868   -1.2361   16.1906 H      0  0  0         999    35
    5.1915   -1.3771   16.6516 H      0  0  0         999    36
    6.6296   -2.3796   18.3645 H      0  0  0         999    37
    7.5052   -0.8571   18.5368 H      0  0  0         999    38
    6.7066    1.4453   21.8660 H      0  0  0         999    39
   10.9140    2.9887   22.6104 H      0  0  0         999    40
    8.0248    5.0979   23.3380 H      0  0  0         999    41
    8.2138    7.4203   24.1886 H      0  0  0         999    42
   10.4296    8.3629   24.6041 H      0  0  0         999    43
   12.2718    4.8880   23.3369 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
  2 16  2  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4 30  1  0
  5 15  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 31  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 40  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 23 24  2  0
 23 43  1  0
 24 25  1  0
 25 44  1  0
M  END
>  <Name>  (6)
KEI-TRE-d5e2018a-13
 
>  <G-TOT>  (6)
-49.459
 
>  <RESIDUE_1>  (6)
GLY(143)A
 
>  <RESIDUE_2>  (6)
SER(144)A
 
>  <RESIDUE_3>  (6)
GLU(166)A
 
>  <original SMILES>  (6)
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
 
>  <ref_mols>  (6)
x0678_0
 
>  <ref_pdb>  (6)
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>  (7)
KEI-TRE-d5e2018a-9
 
>  <G-TOT>  (7)
-49.454
 
>  <RESIDUE_1>  (7)
GLY(143)A
 
>  <RESIDUE_2>  (7)
SER(144)A
 
>  <RESIDUE_3>  (7)
GLU(166)A
 
>  <original SMILES>  (7)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
 
>  <ref_mols>  (7)
x0678_0
 
>  <ref_pdb>  (7)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-48
  THINK    52020    3D                        KEI-TRE-D5E2018A-48(3)
 
 50 53                        999 V2000
    8.2261    5.6718   22.3751 C      0  0  0         999     1
    7.2464    4.5418   22.4398 C      0  0  0         999     2
    7.7255    3.2846   22.5057 C      0  0  0         999     3
    9.2098    3.0903   22.5078 C      0  0  0         999     4
    9.6727    1.9757   22.5601 O      0  0  0         999     5
   10.0340    4.1643   22.4512 N      0  0  0           1  1822
   11.4519    3.9785   22.4533 C      0  0  0         999     7
   12.3106    5.0880   22.3927 C      0  0  0         999     8
   13.6964    4.8506   22.3906 C      0  0  0         999     9
   14.1600    3.5211   22.4616 C      0  0  0         999    10
   13.3330    2.4523   22.5249 N      0  0  0         999    11
   11.9977    2.6800   22.5163 C      0  0  0         999    12
    6.8450    2.0635   22.5772 C      0  1  0         999    13
    7.1614    1.1634   21.4236 C      0  0  0         999    14
    8.1558    0.1780   21.5531 C      0  0  0         999    15
    8.4547   -0.6680   20.4694 C      0  0  0         999    16
    7.7596   -0.5292   19.2552 C      0  0  0         999    17
    6.7637    0.4572   19.1246 C      0  0  0         999    18
    6.0566    0.6000   17.8899 N      3  0  0         999    19
    5.1016    1.5459   17.7645 O      0  0  0         999    20
    6.3441   -0.2110   16.8496 O      5  0  0           1  1344
    6.4641    1.3025   20.2087 C      0  0  0         999    22
    5.3765    2.3930   22.5563 C      0  0  0         999    23
    4.8992    3.6492   22.4896 C      0  0  0         999    24
    3.4382    3.9905   22.4181 C      0  0  0         999    25
    2.5084    2.8134   22.7730 C      0  0  0         999    26
    3.0291    1.4385   22.3121 C      0  0  0         999    27
    4.5058    1.1715   22.6679 C      0  0  0         999    28
    4.9221    0.0881   23.0031 O      0  0  0         999  1823
    5.7763    4.8702   22.4280 N      0  0  0           3  1628
    7.6967    6.6119   22.3265 H      0  0  0         999    31
    8.8425    5.5617   21.4951 H      0  0  0         999    32
    8.8510    5.6564   23.2557 H      0  0  0         999    33
    9.6622    5.0593   22.4093 H      0  0  0         999    34
   11.9293    6.0654   22.3502 H      0  0  0         999    35
   14.3748    5.6502   22.3371 H      0  0  0         999    36
   15.1963    3.3525   22.4654 H      0  0  0         999    37
   11.3448    1.8587   22.5580 H      0  0  0         999    38
    7.0647    1.5359   23.4937 H      0  0  0         999    39
    8.6757    0.0733   22.4594 H      0  0  0         999    40
    9.1977   -1.4036   20.5674 H      0  0  0         999    41
    7.9829   -1.1606   18.4467 H      0  0  0         999    42
    5.7202    2.0372   20.1115 H      0  0  0         999    43
    3.2357    4.8136   23.0874 H      0  0  0         999    44
    3.2131    4.3090   21.4110 H      0  0  0         999    45
    1.5376    2.9872   22.3329 H      0  0  0         999    46
    2.3921    2.7874   23.8464 H      0  0  0         999    47
    2.4162    0.6653   22.7515 H      0  0  0         999    48
    2.9254    1.3815   21.2386 H      0  0  0         999    49
    5.4307    5.7755   22.3852 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 18  2  0
 17 42  1  0
 18 22  1  0
 18 19  1  0
 19 20  2  0
 19 21  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  19   1  21  -1
M  END
>  <Name>  (8)
KEI-TRE-d5e2018a-48
 
>  <G-TOT>  (8)
-49.066
 
>  <RESIDUE_1>  (8)
SER(144)A
 
>  <RESIDUE_2>  (8)
GLU(166)A
 
>  <RESIDUE_3>  (8)
GLN(189)A
 
>  <original SMILES>  (8)
CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
 
>  <ref_mols>  (8)
x0678_0
 
>  <ref_pdb>  (8)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-3
  THINK    52020    3D                        KEI-TRE-D5E2018A-3(24)
 
 56 60                        999 V2000
    8.1688    5.4371   22.1925 C      0  0  0         999     1
    7.2287    4.2730   22.1491 C      0  0  0         999     2
    7.7467    3.0316   22.2208 C      0  0  0         999     3
    9.2318    2.8884   22.3379 C      0  0  0         999     4
    9.7300    1.7893   22.3920 O      0  0  0         999     5
   10.0180    3.9916   22.3836 N      0  0  0           1  1822
   11.4367    3.8544   22.4956 C      0  0  0         999     7
   12.0209    2.5789   22.5568 C      0  0  0         999     8
   13.4193    2.4991   22.6737 C      0  0  0         999     9
   14.1688    3.6920   22.7113 C      0  0  0         999    10
   13.6067    4.9208   22.6474 N      0  0  0         999    11
   12.2585    4.9988   22.5454 C      0  0  0         999    12
    6.9088    1.7790   22.1897 C      0  1  0         999    13
    7.3487    0.9235   21.0424 C      0  0  0         999    14
    8.3711   -0.0246   21.2241 C      0  0  0         999    15
    8.7856   -0.8292   20.1467 C      0  0  0         999    16
    8.1780   -0.6859   18.8870 C      0  0  0         999    17
    7.1548    0.2632   18.7041 C      0  0  0         999    18
    6.5471    0.4084   17.4434 O      0  0  0           1  1344
    6.7392    1.0670   19.7818 C      0  0  0         999    20
    5.4352    2.0580   22.0588 N      0  0  0         999    21
    4.4070    1.1154   21.9901 N      0  0  0         999    22
    3.2080    1.8172   21.8777 C      0  0  0         999    23
    1.5510    1.0860   21.7590 S      0  0  0         999    24
    0.6424    2.3050   20.7676 C      0  0  0         999    25
   -0.7674    1.8449   20.5646 C      0  0  0         999    26
   -1.7981    2.7867   20.4025 C      0  0  0         999    27
   -3.1233    2.3552   20.2128 C      0  0  0         999    28
   -3.4186    0.9811   20.1847 C      0  0  0         999    29
   -2.3878    0.0371   20.3470 C      0  0  0         999    30
   -1.0623    0.4684   20.5358 C      0  0  0         999    31
    3.5154    3.2218   21.8733 N      0  0  0         999    32
    4.8996    3.3468   21.9833 C      0  0  0         999    33
    5.7538    4.5504   22.0268 N      0  0  0           3  1628
    7.6113    6.3593   22.1250 H      0  0  0         999    35
    8.8573    5.3738   21.3621 H      0  0  0         999    36
    8.7216    5.4188   23.1198 H      0  0  0         999    37
    9.6181    4.8742   22.3402 H      0  0  0         999    38
   11.4316    1.7114   22.5170 H      0  0  0         999    39
   13.8976    1.5661   22.7320 H      0  0  0         999    40
   15.2137    3.6235   22.7926 H      0  0  0         999    41
   11.8090    5.9468   22.5019 H      0  0  0         999    42
    7.0738    1.2332   23.1075 H      0  0  0         999    43
    8.8250   -0.1330   22.1648 H      0  0  0         999    44
    9.5488   -1.5372   20.2836 H      0  0  0         999    45
    8.4880   -1.2860   18.0833 H      0  0  0         999    46
    5.8834    1.0975   17.5286 H      0  0  0         999    47
    5.9748    1.7740   19.6454 H      0  0  0         999    48
    0.6388    3.2544   21.2822 H      0  0  0         999    49
    1.1242    2.4185   19.8081 H      0  0  0         999    50
   -1.5786    3.8130   20.4231 H      0  0  0         999    51
   -3.8920    3.0596   20.0916 H      0  0  0         999    52
   -4.4078    0.6599   20.0430 H      0  0  0         999    53
   -2.6075   -0.9891   20.3268 H      0  0  0         999    54
   -0.2925   -0.2356   20.6557 H      0  0  0         999    55
    5.3929    5.4495   21.9804 H      0  0  0         999    56
  1  2  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2  3  2  0
  2 34  1  0
  3  4  1  0
  3 13  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 38  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 39  1  0
  9 10  1  0
  9 40  1  0
 10 11  2  0
 10 41  1  0
 11 12  1  0
 12 42  1  0
 13 14  1  0
 13 21  1  0
 13 43  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 44  1  0
 16 17  1  0
 16 45  1  0
 17 18  2  0
 17 46  1  0
 18 20  1  0
 18 19  1  0
 19 47  1  0
 20 48  1  0
 21 33  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 32  1  0
 24 25  1  0
 25 26  1  0
 25 49  1  0
 25 50  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 51  1  0
 28 29  1  0
 28 52  1  0
 29 30  2  0
 29 53  1  0
 30 31  1  0
 30 54  1  0
 31 55  1  0
 32 33  2  0
 33 34  1  0
 34 56  1  0
M  END
>  <Name>  (9)
KEI-TRE-d5e2018a-3
 
>  <G-TOT>  (9)
-49.014
 
>  <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(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1
 
>  <ref_mols>  (9)
x0678_0
 
>  <ref_pdb>  (9)
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>  (10)
KEI-TRE-d5e2018a-6
 
>  <G-TOT>  (10)
-48.213
 
>  <RESIDUE_1>  (10)
SER(144)A
 
>  <RESIDUE_2>  (10)
GLU(166)A
 
>  <RESIDUE_3>  (10)
GLN(189)A
 
>  <original SMILES>  (10)
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1
 
>  <ref_mols>  (10)
x0678_0
 
>  <ref_pdb>  (10)
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>  (11)
KEI-TRE-d5e2018a-7
 
>  <G-TOT>  (11)
-47.989
 
>  <RESIDUE_1>  (11)
SER(144)A
 
>  <RESIDUE_2>  (11)
GLU(166)A
 
>  <RESIDUE_3>  (11)
GLN(189)A
 
>  <original SMILES>  (11)
CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (11)
x0678_0
 
>  <ref_pdb>  (11)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-8
  THINK    52020    3D                        KEI-TRE-D5E2018A-8(7)
 
 53 56                        999 V2000
    7.2066   -4.3613   22.4868 C      0  0  0         999     1
    7.3798   -3.2289   23.4504 C      0  0  0         999     2
    7.0688   -1.9853   23.0364 C      0  0  0         999     3
    6.5703   -1.8076   21.6361 C      0  0  0         999     4
    6.4572   -2.7659   20.9093 O      0  0  0           1  1335
    6.2460   -0.5721   21.1839 N      0  0  0         999     6
    5.7698   -0.4025   19.8462 C      0  0  0         999     7
    5.4206    0.8739   19.3763 C      0  0  0         999     8
    4.9514    0.9855   18.0557 C      0  0  0         999     9
    4.8645   -0.1771   17.2630 C      0  0  0         999    10
    5.2055   -1.4062   17.7137 N      0  0  0         999  1621
    5.6476   -1.5157   18.9895 C      0  0  0         999    12
    7.1966   -0.7636   23.9096 C      0  1  0         999    13
    8.1148    0.2168   23.2488 C      0  0  0         999    14
    8.8902    1.0936   24.0248 C      0  0  0         999    15
    9.7312    1.9997   23.3551 C      0  0  0         999    16
    9.7689    1.9803   21.9460 C      0  0  0         999    17
    9.0258    1.1325   21.1982 N      0  0  0           1  1621
    8.2074    0.2666   21.8427 C      0  0  0         999    19
    7.7176   -1.0749   25.2870 C      0  0  0         999    20
    8.0288   -2.3173   25.6990 C      0  0  0         999    21
    8.5960   -2.6367   27.0527 C      0  0  0         999    22
    8.4759   -1.4795   28.0640 C      0  0  0         999    23
    9.5239   -1.6628   29.1538 C      0  0  0         999    24
    7.0992   -1.5544   28.7109 C      0  0  0         999    25
    8.6393   -0.0797   27.4414 C      0  0  0         999    26
    7.8045    0.1442   26.1641 C      0  0  0         999    27
    7.2729    1.1949   25.8945 O      0  0  0           1  1823
    7.8926   -3.5396   24.8322 N      0  0  0         999  1309
    7.4940   -5.2894   22.9583 H      0  0  0         999    30
    7.8279   -4.1923   21.6197 H      0  0  0         999    31
    6.1721   -4.4185   22.1818 H      0  0  0         999    32
    6.3368    0.1972   21.7676 H      0  0  0         999    33
    5.5073    1.7195   19.9927 H      0  0  0         999    34
    4.6703    1.9192   17.6663 H      0  0  0         999    35
    4.5187   -0.0846   16.2759 H      0  0  0         999    36
    5.9090   -2.4651   19.3540 H      0  0  0         999    37
    6.2220   -0.3085   24.0068 H      0  0  0         999    38
    8.8432    1.0732   25.0735 H      0  0  0         999    39
   10.3214    2.6794   23.8955 H      0  0  0         999    40
   10.4039    2.6561   21.4534 H      0  0  0         999    41
    7.6200   -0.3922   21.2739 H      0  0  0         999    42
    8.0918   -3.5053   27.4498 H      0  0  0         999    43
    9.6423   -2.8765   26.9341 H      0  0  0         999    44
    9.4540   -0.8595   29.8722 H      0  0  0         999    45
    9.3593   -2.6058   29.6539 H      0  0  0         999    46
   10.5078   -1.6605   28.7085 H      0  0  0         999    47
    6.9837   -0.7542   29.4269 H      0  0  0         999    48
    6.3398   -1.4649   27.9482 H      0  0  0         999    49
    6.9911   -2.5038   29.2142 H      0  0  0         999    50
    8.3667    0.6650   28.1746 H      0  0  0         999    51
    9.6809    0.0586   27.1919 H      0  0  0         999    52
    8.1125   -4.4355   25.1323 H      0  0  0         999    53
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  2  0
  2 29  1  0
  3  4  1  0
  3 13  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 33  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  2  0
 10 36  1  0
 11 12  1  0
 12 37  1  0
 13 14  1  0
 13 20  1  0
 13 38  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 17 18  2  0
 17 41  1  0
 18 19  1  0
 19 42  1  0
 20 21  2  0
 20 27  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 43  1  0
 22 44  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 27  1  0
 26 51  1  0
 26 52  1  0
 27 28  2  0
 29 53  1  0
M  END
>  <Name>  (12)
KEI-TRE-d5e2018a-8
 
>  <G-TOT>  (12)
-47.957
 
>  <RESIDUE_1>  (12)
GLY(143)A
 
>  <RESIDUE_2>  (12)
GLU(166)A
 
>  <RESIDUE_3>  (12)
GLN(189)A
 
>  <original SMILES>  (12)
CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1
 
>  <ref_mols>  (12)
x0678_0
 
>  <ref_pdb>  (12)
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>  (13)
KEI-TRE-d5e2018a-83
 
>  <G-TOT>  (13)
-47.367
 
>  <RESIDUE_1>  (13)
CYS(44)A
 
>  <RESIDUE_2>  (13)
GLY(143)A
 
>  <RESIDUE_3>  (13)
GLN(189)A
 
>  <original SMILES>  (13)
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
 
>  <ref_mols>  (13)
x0678_0
 
>  <ref_pdb>  (13)
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>  (14)
KEI-TRE-d5e2018a-52
 
>  <G-TOT>  (14)
-47.158
 
>  <RESIDUE_1>  (14)
GLY(143)A
 
>  <RESIDUE_2>  (14)
SER(144)A
 
>  <RESIDUE_3>  (14)
GLU(166)A
 
>  <original SMILES>  (14)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
 
>  <ref_mols>  (14)
x0678_0
 
>  <ref_pdb>  (14)
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>  (15)
KEI-TRE-d5e2018a-12
 
>  <G-TOT>  (15)
-46.607
 
>  <RESIDUE_1>  (15)
SER(144)A
 
>  <RESIDUE_2>  (15)
GLU(166)A
 
>  <RESIDUE_3>  (15)
GLN(189)A
 
>  <original SMILES>  (15)
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
 
>  <ref_mols>  (15)
x0678_0
 
>  <ref_pdb>  (15)
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>  (16)
KEI-TRE-d5e2018a-22
 
>  <G-TOT>  (16)
-46.37
 
>  <RESIDUE_1>  (16)
GLY(143)A
 
>  <RESIDUE_2>  (16)
SER(144)A
 
>  <RESIDUE_3>  (16)
GLN(189)A
 
>  <original SMILES>  (16)
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
 
>  <ref_mols>  (16)
x0678_0
 
>  <ref_pdb>  (16)
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>  (17)
KEI-TRE-d5e2018a-15
 
>  <G-TOT>  (17)
-46.274
 
>  <RESIDUE_1>  (17)
HIS(41)A
 
>  <RESIDUE_2>  (17)
ASN(142)A
 
>  <RESIDUE_3>  (17)
GLU(166)A
 
>  <original SMILES>  (17)
CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
 
>  <ref_mols>  (17)
x0678_0
 
>  <ref_pdb>  (17)
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>  (18)
KEI-TRE-d5e2018a-18
 
>  <G-TOT>  (18)
-45.754
 
>  <RESIDUE_1>  (18)
GLY(143)A
 
>  <RESIDUE_2>  (18)
GLU(166)A
 
>  <RESIDUE_3>  (18)
GLN(189)A
 
>  <original SMILES>  (18)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC
 
>  <ref_mols>  (18)
x0678_0
 
>  <ref_pdb>  (18)
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>  (19)
KEI-TRE-d5e2018a-32
 
>  <G-TOT>  (19)
-45.552
 
>  <RESIDUE_1>  (19)
GLY(143)A
 
>  <RESIDUE_2>  (19)
SER(144)A
 
>  <RESIDUE_3>  (19)
GLU(166)A
 
>  <original SMILES>  (19)
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (19)
x0678_0
 
>  <ref_pdb>  (19)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-1
  THINK    52020    3D                        KEI-TRE-D5E2018A-1(15)
 
 49 52                        999 V2000
   11.2271    2.2792   21.4754 O      0  0  0         999     1
   10.3398    2.3422   22.2927 C      0  0  0         999     2
    9.3638    1.2136   22.4110 C      0  0  0         999     3
    8.0990    1.7157   22.8516 N      0  0  0         999     4
    7.7047    3.0503   22.5217 C      0  0  0         999     5
    8.5632    3.8727   21.7709 C      0  0  0         999     6
    8.1763    5.1860   21.4465 C      0  0  0         999     7
    6.9301    5.6785   21.8732 C      0  0  0         999     8
    6.5507    6.9666   21.5548 F      0  0  0         999     9
    6.0699    4.8559   22.6247 C      0  0  0         999    10
    6.4565    3.5421   22.9477 C      0  0  0         999    11
    6.8755    0.5444   23.9344 S      0  0  0         999    12
    7.1749    0.7109   25.3227 O      0  0  0           1  1823
    5.5132    0.9041   23.6851 O      0  0  0         999  1823
    7.1479   -1.1890   23.4713 C      0  0  0         999    15
    8.1098   -1.9559   24.1531 C      0  0  0         999    16
    8.3227   -3.2998   23.7944 C      0  0  0         999    17
    7.5740   -3.8778   22.7536 C      0  0  0         999    18
    6.6538   -3.1442   22.1004 C      0  0  0         999    19
    6.3972   -1.7668   22.4296 C      0  0  0         999    20
    5.8394   -3.6521   20.9443 O      0  0  0           1  1335
    5.8879   -5.1833   20.7781 C      0  0  0         999    22
    7.2493   -5.8130   21.1318 C      0  0  0         999    23
    7.8370   -5.3323   22.4747 O      0  0  0         999    24
   10.2286    3.4279   23.0967 N      0  0  0           1  1624
   11.1641    4.5032   22.9795 C      0  0  0         999    26
   11.0543    5.6281   23.8126 C      0  0  0         999    27
   11.9938    6.6615   23.6533 C      0  0  0         999    28
   13.0044    6.5194   22.6807 C      0  0  0         999    29
   13.1134    5.4335   21.8811 N      0  0  0         999  1335
   12.2015    4.4419   22.0273 C      0  0  0         999    31
    9.7325    0.4936   23.1267 H      0  0  0         999    32
    9.2463    0.7369   21.4488 H      0  0  0         999    33
    9.4939    3.5058   21.4513 H      0  0  0         999    34
    8.8182    5.7988   20.8861 H      0  0  0         999    35
    5.1395    5.2231   22.9448 H      0  0  0         999    36
    5.8138    2.9279   23.5077 H      0  0  0         999    37
    8.6694   -1.5258   24.9305 H      0  0  0         999    38
    9.0409   -3.8716   24.3042 H      0  0  0         999    39
    5.6740   -1.2107   21.9099 H      0  0  0         999    40
    5.6392   -5.4341   19.7568 H      0  0  0         999    41
    5.1377   -5.6170   21.4233 H      0  0  0         999    42
    7.1430   -6.8877   21.1602 H      0  0  0         999    43
    7.9495   -5.5640   20.3490 H      0  0  0         999    44
    9.5144    3.4750   23.7519 H      0  0  0         999    45
   10.2929    5.6957   24.5329 H      0  0  0         999    46
   11.9440    7.5253   24.2486 H      0  0  0         999    47
   13.7064    7.2930   22.5721 H      0  0  0         999    48
   12.2706    3.5970   21.4077 H      0  0  0         999    49
  1  2  2  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  3 32  1  0
  3 33  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  6 34  1  0
  7  8  1  0
  7 35  1  0
  8 10  2  0
  8  9  1  0
 10 11  1  0
 10 36  1  0
 11 37  1  0
 12 15  1  0
 12 13  2  0
 12 14  2  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 24  1  0
 19 20  1  0
 19 21  1  0
 20 40  1  0
 21 22  1  0
 22 23  1  0
 22 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 25 26  1  0
 25 45  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 46  1  0
 28 29  1  0
 28 47  1  0
 29 30  2  0
 29 48  1  0
 30 31  1  0
 31 49  1  0
M  END
>  <Name>  (20)
KEI-TRE-d5e2018a-1
 
>  <G-TOT>  (20)
-45.423
 
>  <RESIDUE_1>  (20)
GLY(143)A
 
>  <RESIDUE_2>  (20)
GLU(166)A
 
>  <RESIDUE_3>  (20)
GLN(189)A
 
>  <original SMILES>  (20)
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1
 
>  <ref_mols>  (20)
x0678_0
 
>  <ref_pdb>  (20)
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>  (21)
KEI-TRE-d5e2018a-72
 
>  <G-TOT>  (21)
-44.823
 
>  <RESIDUE_1>  (21)
GLY(143)A
 
>  <RESIDUE_2>  (21)
GLU(166)A
 
>  <RESIDUE_3>  (21)
GLN(189)A
 
>  <original SMILES>  (21)
COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1
 
>  <ref_mols>  (21)
x0678_0
 
>  <ref_pdb>  (21)
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>  (22)
KEI-TRE-d5e2018a-17
 
>  <G-TOT>  (22)
-44.568
 
>  <RESIDUE_1>  (22)
SER(144)A
 
>  <RESIDUE_2>  (22)
GLU(166)A
 
>  <RESIDUE_3>  (22)
GLN(189)A
 
>  <original SMILES>  (22)
Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (22)
x0678_0
 
>  <ref_pdb>  (22)
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>  (23)
KEI-TRE-d5e2018a-20
 
>  <G-TOT>  (23)
-44.518
 
>  <RESIDUE_1>  (23)
GLY(143)A
 
>  <RESIDUE_2>  (23)
GLU(166)A
 
>  <RESIDUE_3>  (23)
GLN(189)A
 
>  <original SMILES>  (23)
COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1OC
 
>  <ref_mols>  (23)
x0678_0
 
>  <ref_pdb>  (23)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-50
  THINK    52020    3D                        KEI-TRE-D5E2018A-50(1)
 
 50 52                        999 V2000
    5.1318    0.3709   17.2628 C      0  0  0         999     1
    6.4723   -0.0504   17.3397 O      0  0  0           1  1344
    6.8936    0.1576   18.6664 C      0  0  0         999     3
    8.2049   -0.1755   19.0478 C      0  0  0         999     4
    8.6266    0.0313   20.3741 C      0  0  0         999     5
    7.7373    0.5714   21.3197 C      0  0  0         999     6
    8.1667    0.7811   22.6676 N      0  0  0         999     7
    9.5030    0.4486   23.0514 C      0  0  0         999     8
   10.3937    1.6347   22.8517 C      0  0  0         999     9
   11.5604    1.4650   22.5867 O      0  0  0         999    10
    9.8963    2.8887   22.9676 N      0  0  0           1  1624
   10.7513    4.0179   22.7757 C      0  0  0         999    12
   12.1087    3.8333   22.4654 C      0  0  0         999    13
   12.9076    4.9765   22.2941 C      0  0  0         999    14
   12.3144    6.2483   22.4270 C      0  0  0         999    15
   11.0059    6.4263   22.7216 N      0  0  0         999    16
   10.2379    5.3253   22.8978 C      0  0  0         999    17
    6.8915    1.5430   24.0217 S      0  0  0         999    18
    5.5566    1.1657   23.6717 O      0  0  0         999    19
    7.2104    1.0430   25.3235 O      0  0  0           1  1823
    7.0206    3.3534   24.0085 C      0  0  0         999    21
    6.1984    4.1099   23.1547 C      0  0  0         999    22
    6.2979    5.5132   23.1427 C      0  0  0         999    23
    7.2196    6.1608   23.9836 C      0  0  0         999    24
    7.3251    7.6544   23.9705 C      0  0  0         999    25
    8.0435    5.4051   24.8382 C      0  0  0         999    26
    7.9430    4.0014   24.8517 C      0  0  0         999    27
    6.4240    0.9052   20.9388 C      0  0  0         999    28
    6.0020    0.6994   19.6116 C      0  0  0         999    29
    4.3398    1.1236   19.1288 Cl     0  0  0         999    30
    4.7590    0.2323   16.2582 H      0  0  0         999    31
    4.5338   -0.2088   17.9500 H      0  0  0         999    32
    5.0685    1.4166   17.5263 H      0  0  0         999    33
    8.8704   -0.5784   18.3426 H      0  0  0         999    34
    9.6069   -0.2173   20.6580 H      0  0  0         999    35
    9.5157    0.1625   24.0937 H      0  0  0         999    36
    9.8571   -0.3738   22.4487 H      0  0  0         999    37
    8.9590    3.0205   23.1802 H      0  0  0         999    38
   12.5140    2.8699   22.3643 H      0  0  0         999    39
   13.9283    4.8842   22.0699 H      0  0  0         999    40
   12.9165    7.0965   22.2920 H      0  0  0         999    41
    9.2223    5.4497   23.1335 H      0  0  0         999    42
    5.5094    3.6272   22.5261 H      0  0  0         999    43
    5.6827    6.0772   22.5040 H      0  0  0         999    44
    8.0789    7.9717   24.6750 H      0  0  0         999    45
    6.3737    8.0834   24.2456 H      0  0  0         999    46
    7.5958    7.9861   22.9787 H      0  0  0         999    47
    8.7328    5.8876   25.4664 H      0  0  0         999    48
    8.5563    3.4367   25.4901 H      0  0  0         999    49
    5.7585    1.3073   21.6441 H      0  0  0         999    50
  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 29  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6 28  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 27  2  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 24 25  1  0
 24 26  2  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 27 49  1  0
 28 29  1  0
 28 50  1  0
 29 30  1  0
M  END
>  <Name>  (24)
KEI-TRE-d5e2018a-50
 
>  <G-TOT>  (24)
-44.163
 
>  <RESIDUE_1>  (24)
SER(144)A
 
>  <RESIDUE_2>  (24)
GLU(166)A
 
>  <RESIDUE_3>  (24)
GLN(189)A
 
>  <original SMILES>  (24)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
 
>  <ref_mols>  (24)
x0678_0
 
>  <ref_pdb>  (24)
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>  (25)
KEI-TRE-d5e2018a-19
 
>  <G-TOT>  (25)
-44.114
 
>  <RESIDUE_1>  (25)
SER(144)A
 
>  <RESIDUE_2>  (25)
GLU(166)A
 
>  <RESIDUE_3>  (25)
GLN(189)A
 
>  <original SMILES>  (25)
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
 
>  <ref_mols>  (25)
x0678_0
 
>  <ref_pdb>  (25)
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>  (26)
KEI-TRE-d5e2018a-25
 
>  <G-TOT>  (26)
-43.643
 
>  <RESIDUE_1>  (26)
SER(144)A
 
>  <RESIDUE_2>  (26)
GLU(166)A
 
>  <RESIDUE_3>  (26)
GLN(189)A
 
>  <original SMILES>  (26)
CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O
 
>  <ref_mols>  (26)
x0678_0
 
>  <ref_pdb>  (26)
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>  (27)
KEI-TRE-d5e2018a-28
 
>  <G-TOT>  (27)
-43.633
 
>  <RESIDUE_1>  (27)
ASN(142)A
 
>  <RESIDUE_2>  (27)
SER(144)A
 
>  <RESIDUE_3>  (27)
GLU(166)A
 
>  <original SMILES>  (27)
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1
 
>  <ref_mols>  (27)
x0678_0
 
>  <ref_pdb>  (27)
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>  (28)
KEI-TRE-d5e2018a-30
 
>  <G-TOT>  (28)
-43.415
 
>  <RESIDUE_1>  (28)
HIS(41)A
 
>  <RESIDUE_2>  (28)
GLU(166)A
 
>  <RESIDUE_3>  (28)
GLN(189)A
 
>  <original SMILES>  (28)
O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
 
>  <ref_mols>  (28)
x0678_0
 
>  <ref_pdb>  (28)
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>  (29)
KEI-TRE-d5e2018a-37
 
>  <G-TOT>  (29)
-43.409
 
>  <RESIDUE_1>  (29)
SER(144)A
 
>  <RESIDUE_2>  (29)
GLU(166)A
 
>  <RESIDUE_3>  (29)
GLN(189)A
 
>  <original SMILES>  (29)
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1
 
>  <ref_mols>  (29)
x0678_0
 
>  <ref_pdb>  (29)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-40
  THINK    52020    3D                        KEI-TRE-D5E2018A-40(1)
 
 45 46                        999 V2000
   13.0760    3.5160   21.1637 C      0  0  0         999     1
   12.4687    2.5474   22.1303 C      0  0  0         999     2
   13.2895    1.6528   22.8391 C      0  0  0         999     3
   12.7191    0.7416   23.7470 C      0  0  0         999     4
   11.3275    0.7245   23.9465 C      0  0  0         999     5
   10.7211   -0.2452   24.9124 C      0  0  0         999     6
   10.5049    1.6198   23.2372 C      0  0  0         999     7
    9.0892    1.6027   23.4385 N      0  0  0         999     8
    8.2535    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
    8.5516    1.0786   20.8914 O      0  0  0           1  1621
    6.6352    2.2063   20.8717 N      0  0  0         999    13
    6.2325    1.5996   19.6410 C      0  0  0         999    14
    4.9992    1.9334   19.0583 C      0  0  0         999    15
    4.6474    1.3036   17.8515 C      0  0  0         999    16
    5.5460    0.3816   17.2771 C      0  0  0         999    17
    6.7364    0.0635   17.8355 N      0  0  0           1  1344
    7.0710    0.6621   19.0037 C      0  0  0         999    19
    8.2741    0.3001   24.7343 S      0  0  0         999    20
    7.8669   -1.2366   23.8587 C      0  0  0         999    21
    7.0750    0.8649   25.2711 O      0  0  0           1  1823
    9.1967    0.0258   25.7918 O      0  0  0         999    23
   11.0754    2.5317   22.3301 C      0  0  0         999    24
   12.2991    4.1182   20.7164 H      0  0  0         999    25
   13.5977    2.9716   20.3905 H      0  0  0         999    26
   13.7721    4.1561   21.6853 H      0  0  0         999    27
   14.3290    1.6646   22.6910 H      0  0  0         999    28
   13.3332    0.0740   24.2758 H      0  0  0         999    29
    9.6493   -0.1141   24.9343 H      0  0  0         999    30
   10.9529   -1.2533   24.6018 H      0  0  0         999    31
   11.1252   -0.0708   25.8987 H      0  0  0         999    32
    8.8034    3.4181   22.5096 H      0  0  0         999    33
    7.3198    3.3026   24.4827 H      0  0  0         999    34
    6.4719    1.9397   23.7547 H      0  0  0         999    35
    6.3936    3.5308   23.0007 H      0  0  0         999    36
    6.0557    2.8508   21.3072 H      0  0  0         999    37
    4.3590    2.6323   19.5102 H      0  0  0         999    38
    3.7307    1.5164   17.3858 H      0  0  0         999    39
    5.2785   -0.0802   16.3727 H      0  0  0         999    40
    7.9892    0.4189   19.4514 H      0  0  0         999    41
    7.4265   -1.9463   24.5434 H      0  0  0         999    42
    7.1659   -1.0220   23.0656 H      0  0  0         999    43
    8.7673   -1.6577   23.4365 H      0  0  0         999    44
   10.4618    3.2005   21.8022 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 29  1  0
  5  6  1  0
  5  7  2  0
  6 30  1  0
  6 31  1  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>  (30)
KEI-TRE-d5e2018a-40
 
>  <G-TOT>  (30)
-43.385
 
>  <RESIDUE_1>  (30)
SER(144)A
 
>  <RESIDUE_2>  (30)
GLU(166)A
 
>  <RESIDUE_3>  (30)
GLN(189)A
 
>  <original SMILES>  (30)
Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (30)
x0678_0
 
>  <ref_pdb>  (30)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-21
  THINK    52020    3D                        KEI-TRE-D5E2018A-21(9)
 
 46 49                        999 V2000
   10.3668    6.9249   22.7664 O      0  0  0         999     1
    9.9481    5.7925   22.8098 C      0  0  0         999     2
    8.5090    5.5495   23.1423 C      0  0  0         999     3
    8.3430    5.3841   24.6471 C      0  0  0         999     4
    6.8844    5.1002   24.9821 C      0  0  0         999     5
    6.4745    3.9079   24.3074 N      0  0  0         999     6
    5.8565    3.8181   22.8967 C      0  0  0         999     7
    5.4325    4.7432   22.2454 O      0  0  0           3  1628
    5.8769    2.3365   22.4644 C      0  0  0         999     9
    5.4915    1.8540   21.2784 C      0  0  0         999    10
    5.5724    0.3832   21.0121 C      0  0  0         999    11
    5.1584   -0.1300   19.7702 C      0  0  0         999    12
    5.2330   -1.5124   19.5187 C      0  0  0         999    13
    5.7217   -2.3827   20.5091 C      0  0  0         999    14
    6.1193   -1.8911   21.7011 C      0  0  0         999    15
    6.0627   -0.4873   22.0039 C      0  0  0         999    16
    6.6096   -2.9788   22.6288 O      0  0  0         999  1335
    6.4606   -4.2898   21.8105 C      0  0  0         999    18
    5.8773   -3.8855   20.4297 O      0  0  0           1  1335
    6.4227    1.5133   23.6509 S      0  0  0         999    20
    6.5660    2.4678   24.8518 C      0  0  0         999    21
    6.7667    2.0543   26.3427 S      0  0  0         999    22
   10.7760    4.7493   22.5590 N      0  0  0           1  1822
   12.1499    4.9870   22.2420 C      0  0  0         999    24
   13.0122    3.9093   21.9815 C      0  0  0         999    25
   14.3553    4.1968   21.6810 C      0  0  0         999    26
   14.7720    5.5430   21.6419 C      0  0  0         999    27
   13.9407    6.5816   21.8881 N      0  0  0         999    28
   12.6489    6.3047   22.1880 C      0  0  0         999    29
    8.1728    4.6522   22.6439 H      0  0  0         999    30
    7.9173    6.3886   22.8068 H      0  0  0         999    31
    8.9550    4.5615   24.9869 H      0  0  0         999    32
    8.6545    6.2911   25.1438 H      0  0  0         999    33
    6.2724    5.9275   24.6535 H      0  0  0         999    34
    6.7758    4.9694   26.0485 H      0  0  0         999    35
    5.1331    2.5048   20.5361 H      0  0  0         999    36
    4.7933    0.5189   19.0298 H      0  0  0         999    37
    4.9235   -1.8944   18.5909 H      0  0  0         999    38
    6.3778   -0.1219   22.9366 H      0  0  0         999    39
    5.7749   -4.9556   22.3134 H      0  0  0         999    40
    7.4222   -4.7657   21.6864 H      0  0  0         999    41
   10.4365    3.8413   22.5948 H      0  0  0         999    42
   12.6643    2.9190   22.0103 H      0  0  0         999    43
   15.0368    3.4213   21.4888 H      0  0  0         999    44
   15.7753    5.7495   21.4114 H      0  0  0         999    45
   11.9945    7.1015   22.3880 H      0  0  0         999    46
  1  2  2  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  3 30  1  0
  3 31  1  0
  4  5  1  0
  4 32  1  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  5 35  1  0
  6  7  1  0
  6 21  1  0
  7  9  1  0
  7  8  2  0
  9 10  2  0
  9 20  1  0
 10 11  1  0
 10 36  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 16 39  1  0
 17 18  1  0
 18 19  1  0
 18 40  1  0
 18 41  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 23 42  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 43  1  0
 26 27  1  0
 26 44  1  0
 27 28  2  0
 27 45  1  0
 28 29  1  0
 29 46  1  0
M  END
>  <Name>  (31)
KEI-TRE-d5e2018a-21
 
>  <G-TOT>  (31)
-43.339
 
>  <RESIDUE_1>  (31)
GLY(143)A
 
>  <RESIDUE_2>  (31)
GLU(166)A
 
>  <RESIDUE_3>  (31)
GLN(189)A
 
>  <original SMILES>  (31)
O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1
 
>  <ref_mols>  (31)
x0678_0
 
>  <ref_pdb>  (31)
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>  (32)
KEI-TRE-d5e2018a-46
 
>  <G-TOT>  (32)
-43.228
 
>  <RESIDUE_1>  (32)
SER(144)A
 
>  <RESIDUE_2>  (32)
GLU(166)A
 
>  <RESIDUE_3>  (32)
GLN(189)A
 
>  <original SMILES>  (32)
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1
 
>  <ref_mols>  (32)
x0678_0
 
>  <ref_pdb>  (32)
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>  (33)
KEI-TRE-d5e2018a-29
 
>  <G-TOT>  (33)
-43.116
 
>  <RESIDUE_1>  (33)
SER(144)A
 
>  <RESIDUE_2>  (33)
GLU(166)A
 
>  <RESIDUE_3>  (33)
GLN(189)A
 
>  <original SMILES>  (33)
Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (33)
x0678_0
 
>  <ref_pdb>  (33)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-54
  THINK    52020    3D                        KEI-TRE-D5E2018A-54(1)
 
 40 41                        999 V2000
    5.1132    0.3720   17.2477 C      0  0  0         999     1
    6.4562   -0.0428   17.3176 O      0  0  0           1  1344
    6.8820    0.1606   18.6431 C      0  0  0         999     3
    8.1974   -0.1669   19.0180 C      0  0  0         999     4
    8.6229    0.0354   20.3435 C      0  0  0         999     5
    7.7342    0.5658   21.2953 C      0  0  0         999     6
    8.1678    0.7715   22.6423 N      0  0  0         999     7
    9.5049    0.4350   23.0223 C      0  0  0         999     8
   10.3987    1.6191   22.8215 C      0  0  0         999     9
   11.5627    1.4464   22.5484 O      0  0  0         999    10
    9.9056    2.8750   22.9451 N      0  0  0           1  1624
   10.7638    4.0023   22.7530 C      0  0  0         999    12
   12.1185    3.8138   22.4342 C      0  0  0         999    13
   12.9212    4.9552   22.2628 C      0  0  0         999    14
   12.3336    6.2287   22.4041 C      0  0  0         999    15
   11.0273    6.4110   22.7062 N      0  0  0         999    16
   10.2562    5.3114   22.8821 C      0  0  0         999    17
    6.8984    1.5337   24.0017 S      0  0  0         999    18
    5.2028    1.0533   23.5671 C      0  0  0         999    19
    7.2195    1.0041   25.2908 O      0  0  0           1  1823
    7.0084    2.9597   24.0219 O      0  0  0         999    21
    6.4176    0.8939   20.9209 C      0  0  0         999    22
    5.9920    0.6926   19.5951 C      0  0  0         999    23
    4.3247    1.1110   19.1209 Cl     0  0  0         999    24
    4.7370    0.2358   16.2443 H      0  0  0         999    25
    4.5212   -0.2140   17.9351 H      0  0  0         999    26
    5.0463    1.4157   17.5168 H      0  0  0         999    27
    8.8615   -0.5630   18.3080 H      0  0  0         999    28
    9.6053   -0.2095   20.6222 H      0  0  0         999    29
    9.5205    0.1462   24.0631 H      0  0  0         999    30
    9.8555   -0.3874   22.4158 H      0  0  0         999    31
    8.9703    3.0094   23.1645 H      0  0  0         999    32
   12.5197    2.8495   22.3270 H      0  0  0         999    33
   13.9409    4.8605   22.0327 H      0  0  0         999    34
   12.9384    7.0763   22.2686 H      0  0  0         999    35
    9.2425    5.4389   23.1239 H      0  0  0         999    36
    4.5082    1.4567   24.2897 H      0  0  0         999    37
    5.1265   -0.0238   23.5596 H      0  0  0         999    38
    4.9620    1.4367   22.5865 H      0  0  0         999    39
    5.7532    1.2894   21.6312 H      0  0  0         999    40
  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 23  2  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  6 22  2  0
  6  7  1  0
  7  8  1  0
  7 18  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 20  2  0
 18 21  2  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 23  1  0
 22 40  1  0
 23 24  1  0
M  END
>  <Name>  (34)
KEI-TRE-d5e2018a-54
 
>  <G-TOT>  (34)
-43.04
 
>  <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(C)(=O)=O)cc1Cl
 
>  <ref_mols>  (34)
x0678_0
 
>  <ref_pdb>  (34)
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>  (35)
KEI-TRE-d5e2018a-61
 
>  <G-TOT>  (35)
-42.872
 
>  <RESIDUE_1>  (35)
SER(144)A
 
>  <RESIDUE_2>  (35)
GLU(166)A
 
>  <RESIDUE_3>  (35)
GLN(189)A
 
>  <original SMILES>  (35)
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O
 
>  <ref_mols>  (35)
x0678_0
 
>  <ref_pdb>  (35)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-63
  THINK    52020    3D                        KEI-TRE-D5E2018A-63(1)
 
 49 51                        999 V2000
    5.6645   -5.4902   20.0425 C      0  0  0         999     1
    5.7102   -4.2421   20.6907 O      0  0  0           1  1335
    5.5425   -3.2564   19.7001 C      0  0  0         999     3
    5.3971   -3.5793   18.5454 O      0  0  0         999     4
    5.5440   -1.8073   20.0781 C      0  0  0         999     5
    5.7227   -1.4310   21.4210 C      0  0  0         999     6
    5.7239   -0.0695   21.7774 C      0  0  0         999     7
    5.5452    0.9164   20.7903 C      0  0  0         999     8
    5.5458    2.3651   21.1696 C      0  0  0         999     9
    5.7076    2.7209   22.4483 C      0  0  0         999    10
    5.9043    1.7708   23.6482 S      0  0  0         999    11
    6.3655    2.6189   24.8528 C      0  0  0         999    12
    6.7641    2.0791   26.2614 S      0  0  0         999    13
    6.3603    4.0980   24.4098 N      0  0  0         999    14
    6.8487    5.2087   25.1668 C      0  0  0         999    15
    8.3225    5.4218   24.8438 C      0  0  0         999    16
    8.4916    5.7217   23.3601 C      0  0  0         999    17
    9.9392    5.9360   23.0429 C      0  0  0         999    18
   10.4049    7.0490   23.1090 O      0  0  0         999    19
   10.7219    4.8893   22.6847 N      0  0  0           1  1822
   12.1040    5.0995   22.3836 C      0  0  0         999    21
   12.9151    4.0166   22.0070 C      0  0  0         999    22
   14.2689    4.2724   21.7254 C      0  0  0         999    23
   14.7466    5.5956   21.8210 C      0  0  0         999    24
   13.9638    6.6398   22.1792 N      0  0  0         999    25
   12.6620    6.3922   22.4607 C      0  0  0         999    26
    5.7326    4.1599   23.0036 C      0  0  0         999    27
    5.3339    5.1520   22.4404 O      0  0  0           3  1628
    5.3657    0.5403   19.4451 C      0  0  0         999    29
    5.3661   -0.8209   19.0890 C      0  0  0         999    30
    5.7893   -6.2848   20.7637 H      0  0  0         999    31
    6.4578   -5.5429   19.3109 H      0  0  0         999    32
    4.7116   -5.6019   19.5469 H      0  0  0         999    33
    5.8560   -2.1663   22.1590 H      0  0  0         999    34
    5.8572    0.2106   22.7804 H      0  0  0         999    35
    5.4195    3.1013   20.4313 H      0  0  0         999    36
    6.7381    5.0016   26.2214 H      0  0  0         999    37
    6.2894    6.0964   24.9103 H      0  0  0         999    38
    8.6994    6.2519   25.4224 H      0  0  0         999    39
    8.8762    4.5290   25.0944 H      0  0  0         999    40
    7.9339    6.6125   23.1088 H      0  0  0         999    41
    8.1175    4.8902   22.7811 H      0  0  0         999    42
   10.3440    3.9967   22.6326 H      0  0  0         999    43
   12.5225    3.0449   21.9373 H      0  0  0         999    44
   14.9139    3.4906   21.4494 H      0  0  0         999    45
   15.7573    5.7794   21.6034 H      0  0  0         999    46
   12.0456    7.1931   22.7464 H      0  0  0         999    47
    5.2316    1.2760   18.7079 H      0  0  0         999    48
    5.2339   -1.1010   18.0857 H      0  0  0         999    49
  1  2  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 30  2  0
  6  7  2  0
  6 34  1  0
  7  8  1  0
  7 35  1  0
  8  9  1  0
  8 29  2  0
  9 10  2  0
  9 36  1  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 27  1  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 16 40  1  0
 17 18  1  0
 17 41  1  0
 17 42  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 43  1  0
 21 22  1  0
 21 26  2  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
 26 47  1  0
 27 28  2  0
 29 30  1  0
 29 48  1  0
 30 49  1  0
M  END
>  <Name>  (36)
KEI-TRE-d5e2018a-63
 
>  <G-TOT>  (36)
-42.813
 
>  <RESIDUE_1>  (36)
GLY(143)A
 
>  <RESIDUE_2>  (36)
GLU(166)A
 
>  <RESIDUE_3>  (36)
GLN(189)A
 
>  <original SMILES>  (36)
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1
 
>  <ref_mols>  (36)
x0678_0
 
>  <ref_pdb>  (36)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-76
  THINK    52020    3D                        KEI-TRE-D5E2018A-76(4)
 
 42 43                        999 V2000
    9.6503   -0.4503   25.1941 C      0  0  0         999     1
   10.5148    0.4255   24.3415 C      0  0  0         999     2
   11.9131    0.2827   24.3771 C      0  0  0         999     3
   12.7260    1.1061   23.5766 C      0  0  0         999     4
   12.1412    2.0730   22.7401 C      0  0  0         999     5
   13.1719    3.1163   21.7260 Cl     0  0  0         999     6
   10.7413    2.2168   22.7037 C      0  0  0         999     7
    9.9284    1.3926   23.5034 C      0  0  0         999     8
    8.5062    1.5375   23.4649 N      0  0  0         999     9
    7.9100    2.5141   22.6071 C      0  2  0         999    10
    8.8591    3.6926   22.4347 C      0  0  0         999    11
    7.6327    1.8995   21.2706 C      0  0  0         999    12
    8.3469    1.0144   20.8633 O      0  0  0           1  1621
    6.5886    2.3327   20.5234 N      0  0  0         999    14
    6.3287    1.7417   19.2474 C      0  0  0         999    15
    5.2411    2.1788   18.4739 C      0  0  0         999    16
    5.0251    1.5604   17.2299 C      0  0  0         999    17
    5.9096    0.5458   16.8107 C      0  0  0         999    18
    6.9604    0.1279   17.5533 N      0  0  0           1  1344
    7.1626    0.7161   18.7568 C      0  0  0         999    20
    7.3453    0.3684   24.6163 S      0  0  0         999    21
    5.7468    0.1218   23.7927 C      0  0  0         999    22
    7.9834   -0.8996   24.7892 O      0  0  0         999  1823
    7.1445    0.9878   25.8894 O      0  0  0           1  1823
    8.6117   -0.1995   25.0364 H      0  0  0         999    25
    9.9019   -0.2996   26.2335 H      0  0  0         999    26
    9.8149   -1.4846   24.9303 H      0  0  0         999    27
   12.3509   -0.4392   25.0015 H      0  0  0         999    28
   13.7701    0.9985   23.6041 H      0  0  0         999    29
   10.3038    2.9391   22.0798 H      0  0  0         999    30
    6.9842    2.8586   23.0438 H      0  0  0         999    31
    9.0659    4.1437   23.3939 H      0  0  0         999    32
    9.7830    3.3471   21.9948 H      0  0  0         999    33
    8.4052    4.4259   21.7846 H      0  0  0         999    34
    6.0175    3.0436   20.8540 H      0  0  0         999    35
    4.6082    2.9443   18.8144 H      0  0  0         999    36
    4.2184    1.8494   16.6231 H      0  0  0         999    37
    5.7450    0.0929   15.8778 H      0  0  0         999    38
    7.9705    0.3962   19.3462 H      0  0  0         999    39
    5.1112   -0.5054   24.4003 H      0  0  0         999    40
    5.9065   -0.3512   22.8350 H      0  0  0         999    41
    5.2690    1.0789   23.6442 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  8  2  0
  3  4  2  0
  3 28  1  0
  4  5  1  0
  4 29  1  0
  5  7  2  0
  5  6  1  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 12  1  0
 10 31  1  0
 11 32  1  0
 11 33  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 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-76
 
>  <G-TOT>  (37)
-42.79
 
>  <RESIDUE_1>  (37)
SER(144)A
 
>  <RESIDUE_2>  (37)
GLU(166)A
 
>  <RESIDUE_3>  (37)
GLN(189)A
 
>  <original SMILES>  (37)
Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O
 
>  <ref_mols>  (37)
x0678_0
 
>  <ref_pdb>  (37)
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>  (38)
KEI-TRE-d5e2018a-16
 
>  <G-TOT>  (38)
-42.776
 
>  <RESIDUE_1>  (38)
SER(144)A
 
>  <RESIDUE_2>  (38)
GLU(166)A
 
>  <RESIDUE_3>  (38)
GLN(189)A
 
>  <original SMILES>  (38)
CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
 
>  <ref_mols>  (38)
x0678_0
 
>  <ref_pdb>  (38)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-27
  THINK    52020    3D                        KEI-TRE-D5E2018A-27(19)
 
 43 44                        999 V2000
   14.3636   -0.4375   24.3954 C      0  0  0         999     1
   14.0969    0.6098   23.4944 O      0  0  0         999  1344
   12.7020    0.7940   23.4777 C      0  0  0         999     3
   12.1324    1.7790   22.6522 C      0  0  0         999     4
   10.7376    1.9644   22.6356 C      0  0  0         999     5
    9.9115    1.1646   23.4450 C      0  0  0         999     6
    8.4940    1.3533   23.4280 N      0  0  0         999     7
    7.9167    2.3609   22.5934 C      0  2  0         999     8
    8.8934    3.5193   22.4384 C      0  0  0         999     9
    7.6172    1.7794   21.2468 C      0  0  0         999    10
    8.3100    0.8883   20.8164 O      0  0  0           1  1621
    6.5768    2.2489   20.5167 N      0  0  0         999  1624
    6.2956    1.6894   19.2310 C      0  0  0         999    13
    5.2228    2.1765   18.4669 C      0  0  0         999    14
    4.9848    1.5877   17.2124 C      0  0  0         999    15
    5.8339    0.5509   16.7743 C      0  0  0         999    16
    6.8706    0.0846   17.5082 N      0  0  0           1  1344
    7.0937    0.6445   18.7214 C      0  0  0         999    18
    7.3134    0.2023   24.5772 S      0  0  0         999    19
    5.6999    0.0107   23.7682 C      0  0  0         999    20
    7.9177   -1.0853   24.7275 O      0  0  0         999  1823
    7.1435    0.8109   25.8603 O      0  0  0           1  1823
   10.4811    0.1780   24.2719 C      0  0  0         999    23
   11.8757   -0.0079   24.2876 C      0  0  0         999    24
   15.4270   -0.6196   24.4449 H      0  0  0         999    25
   14.0003   -0.1679   25.3759 H      0  0  0         999    26
   13.8620   -1.3339   24.0614 H      0  0  0         999    27
   12.7480    2.3771   22.0470 H      0  0  0         999    28
   10.3133    2.7004   22.0186 H      0  0  0         999    29
    7.0020    2.7190   23.0423 H      0  0  0         999    30
    9.1166    3.9460   23.4047 H      0  0  0         999    31
    9.8062    3.1600   21.9864 H      0  0  0         999    32
    8.4539    4.2757   21.8052 H      0  0  0         999    33
    6.0227    2.9644   20.8659 H      0  0  0         999    34
    4.6169    2.9570   18.8215 H      0  0  0         999    35
    4.1880    1.9145   16.6118 H      0  0  0         999    36
    5.6532    0.1199   15.8340 H      0  0  0         999    37
    7.8909    0.2870   19.3041 H      0  0  0         999    38
    5.0535   -0.6064   24.3751 H      0  0  0         999    39
    5.8361   -0.4544   22.8031 H      0  0  0         999    40
    5.2473    0.9824   23.6372 H      0  0  0         999    41
    9.8651   -0.4192   24.8773 H      0  0  0         999    42
   12.3003   -0.7449   24.9035 H      0  0  0         999    43
  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 24  2  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  6 23  2  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 24  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (39)
KEI-TRE-d5e2018a-27
 
>  <G-TOT>  (39)
-42.695
 
>  <RESIDUE_1>  (39)
SER(144)A
 
>  <RESIDUE_2>  (39)
GLU(166)A
 
>  <RESIDUE_3>  (39)
GLN(189)A
 
>  <original SMILES>  (39)
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1
 
>  <ref_mols>  (39)
x0678_0
 
>  <ref_pdb>  (39)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-47
  THINK    52020    3D                        KEI-TRE-D5E2018A-47(5)
 
 39 40                        999 V2000
    6.5865    3.0190   23.2259 C      0  0  0         999     1
    7.8915    2.5332   22.6090 C      0  1  0         999     2
    7.6182    1.9181   21.2718 C      0  0  0         999     3
    8.3278    1.0323   20.8581 O      0  0  0           1  1621
    6.5749    2.3549   20.5256 N      0  0  0         999     5
    6.3139    1.7673   19.2483 C      0  0  0         999     6
    5.2274    2.2085   18.4756 C      0  0  0         999     7
    5.0103    1.5933   17.2302 C      0  0  0         999     8
    5.8925    0.5775   16.8090 C      0  0  0         999     9
    6.9422    0.1556   17.5510 N      0  0  0           1  1344
    7.1455    0.7408   18.7557 C      0  0  0         999    11
    8.4883    1.5576   23.4674 N      0  0  0         999    12
    9.9120    1.4290   23.5042 C      0  0  0         999    13
   10.7140    2.2650   22.7074 C      0  0  0         999    14
   12.1149    2.1389   22.7419 C      0  0  0         999    15
   13.1300    3.2000   21.7308 Cl     0  0  0         999    16
   12.7148    1.1767   23.5731 C      0  0  0         999    17
   11.9127    0.3392   24.3711 C      0  0  0         999    18
   10.5119    0.4660   24.3374 C      0  0  0         999    19
    9.4963   -0.5932   25.3502 Cl     0  0  0         999    20
    7.3348    0.3761   24.6135 S      0  0  0         999    21
    8.1733   -1.2146   24.8601 C      0  0  0         999    22
    7.1382    1.0034   25.8834 O      0  0  0           1  1823
    6.0722    0.1652   23.9761 O      0  0  0         999  1823
    6.7774    3.4640   24.1912 H      0  0  0         999    25
    5.9131    2.1829   23.3438 H      0  0  0         999    26
    6.1348    3.7537   22.5759 H      0  0  0         999    27
    8.5659    3.3683   22.4898 H      0  0  0         999    28
    6.0051    3.0661   20.8578 H      0  0  0         999    29
    4.5963    2.9748   18.8177 H      0  0  0         999    30
    4.2044    1.8855   16.6239 H      0  0  0         999    31
    5.7270    0.1270   15.8752 H      0  0  0         999    32
    7.9526    0.4178   19.3446 H      0  0  0         999    33
   10.2671    2.9840   22.0863 H      0  0  0         999    34
   13.7603    1.0828   23.5986 H      0  0  0         999    35
   12.3599   -0.3802   24.9917 H      0  0  0         999    36
    7.5650   -1.8614   25.4750 H      0  0  0         999    37
    9.1229   -1.0473   25.3466 H      0  0  0         999    38
    8.3397   -1.6841   23.9018 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
  2 12  1  0
  2 28  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 29  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  9 10  2  0
  9 32  1  0
 10 11  1  0
 11 33  1  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 34  1  0
 15 17  1  0
 15 16  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
M  END
>  <Name>  (40)
KEI-TRE-d5e2018a-47
 
>  <G-TOT>  (40)
-42.656
 
>  <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(c1cc(Cl)ccc1Cl)S(C)(=O)=O
 
>  <ref_mols>  (40)
x0678_0
 
>  <ref_pdb>  (40)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-59
  THINK    52020    3D                        KEI-TRE-D5E2018A-59(1)
 
 47 49                        999 V2000
    5.1024    0.3392   17.3012 C      0  0  0         999     1
    6.4472   -0.0692   17.3732 O      0  0  0           1  1344
    6.8721    0.1420   18.6987 C      0  0  0         999     3
    8.1886   -0.1774   19.0745 C      0  0  0         999     4
    8.6139    0.0318   20.3993 C      0  0  0         999     5
    7.7215    0.5616   21.3491 C      0  0  0         999     6
    8.1532    0.7742   22.6961 N      0  0  0         999     7
    9.4932    0.4487   23.0785 C      0  0  0         999     8
   10.3769    1.6391   22.8756 C      0  0  0         999     9
   11.5437    1.4759   22.6057 O      0  0  0         999    10
    9.8724    2.8906   22.9930 N      0  0  0           1  1624
   10.7217    4.0249   22.7973 C      0  0  0         999    12
   12.0788    3.8457   22.4838 C      0  0  0         999    13
   12.8726    4.9930   22.3089 C      0  0  0         999    14
   12.2729    6.2622   22.4418 C      0  0  0         999    15
   10.9643    6.4344   22.7392 N      0  0  0         999    16
   10.2019    5.3296   22.9185 C      0  0  0         999    17
    6.8779    1.5309   24.0531 S      0  0  0         999    18
    5.5433    1.1516   23.7033 O      0  0  0         999    19
    7.1997    1.0296   25.3538 O      0  0  0           1  1823
    7.0030    3.3425   24.0434 C      0  0  0         999    21
    6.1806    4.0995   23.1895 C      0  0  0         999    22
    6.2769    5.5030   23.1806 C      0  0  0         999    23
    7.1963    6.1508   24.0247 C      0  0  0         999    24
    8.0199    5.3945   24.8793 C      0  0  0         999    25
    7.9233    3.9901   24.8892 C      0  0  0         999    26
    6.4024    0.8806   20.9732 C      0  0  0         999    27
    5.9783    0.6729   19.6483 C      0  0  0         999    28
    4.3091    1.0802   19.1720 Cl     0  0  0         999    29
    4.7257    0.1960   16.2985 H      0  0  0         999    30
    4.5124   -0.2464   17.9924 H      0  0  0         999    31
    5.0313    1.3846   17.5657 H      0  0  0         999    32
    8.8560   -0.5724   18.3657 H      0  0  0         999    33
    9.5971   -0.2064   20.6795 H      0  0  0         999    34
    9.5084    0.1628   24.1205 H      0  0  0         999    35
    9.8494   -0.3730   22.4744 H      0  0  0         999    36
    8.9356    3.0188   23.2097 H      0  0  0         999    37
   12.4892    2.8851   22.3835 H      0  0  0         999    38
   13.8939    4.9060   22.0824 H      0  0  0         999    39
   12.8714    7.1144   22.3042 H      0  0  0         999    40
    9.1863    5.4493   23.1564 H      0  0  0         999    41
    5.4933    3.6160   22.5587 H      0  0  0         999    42
    5.6619    6.0671   22.5431 H      0  0  0         999    43
    7.2676    7.1994   24.0180 H      0  0  0         999    44
    8.7078    5.8773   25.5106 H      0  0  0         999    45
    8.5376    3.4260   25.5287 H      0  0  0         999    46
    5.7358    1.2757   21.6829 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 28  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6 27  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 26  2  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 25  2  0
 24 44  1  0
 25 26  1  0
 25 45  1  0
 26 46  1  0
 27 28  1  0
 27 47  1  0
 28 29  1  0
M  END
>  <Name>  (41)
KEI-TRE-d5e2018a-59
 
>  <G-TOT>  (41)
-42.631
 
>  <RESIDUE_1>  (41)
SER(144)A
 
>  <RESIDUE_2>  (41)
GLU(166)A
 
>  <RESIDUE_3>  (41)
GLN(189)A
 
>  <original SMILES>  (41)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
 
>  <ref_mols>  (41)
x0678_0
 
>  <ref_pdb>  (41)
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>  (42)
KEI-TRE-d5e2018a-45
 
>  <G-TOT>  (42)
-42.515
 
>  <RESIDUE_1>  (42)
HIS(41)A
 
>  <RESIDUE_2>  (42)
ASN(142)A
 
>  <RESIDUE_3>  (42)
GLU(166)A
 
>  <original SMILES>  (42)
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1
 
>  <ref_mols>  (42)
x0678_0
 
>  <ref_pdb>  (42)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-31
  THINK    52020    3D                        KEI-TRE-D5E2018A-31(29)
 
 52 54                        999 V2000
    6.4871    1.1701   27.6949 C      0  0  0         999     1
    7.0002    1.1600   26.3849 O      0  0  0           1  1823
    6.1216    1.9234   25.5943 C      0  0  0         999     3
    4.9826    2.5096   26.1740 C      0  0  0         999     4
    4.1031    3.2721   25.3834 C      0  0  0         999     5
    4.3622    3.4488   24.0127 C      0  0  0         999     6
    3.2474    4.4151   23.0116 Cl     0  0  0         999     7
    5.5023    2.8620   23.4317 C      0  0  0         999     8
    6.3820    2.1007   24.2223 C      0  0  0         999     9
    7.5412    1.5065   23.6322 N      0  0  0         999    10
    8.4345    0.7305   24.4355 C      0  0  0         999    11
    9.8267    0.8481   23.8971 C      0  0  0         999    12
   10.1611    1.8596   23.3280 O      0  0  0         999    13
   10.7045   -0.1731   24.0470 N      0  0  0         999  1624
   12.0329   -0.0554   23.5307 C      0  0  0         999    15
   12.9458   -1.1121   23.6798 C      0  0  0         999    16
   14.2412   -0.9433   23.1608 C      0  0  0         999    17
   14.5614    0.2640   22.5074 C      0  0  0         999    18
   13.6805    1.2801   22.3590 N      0  0  0         999    19
   12.4356    1.1223   22.8686 C      0  0  0         999    20
    7.9153    1.7621   21.6740 S      0  0  0         999    21
    7.3616    3.0112   21.2512 O      0  0  0         999  1621
    9.3264    1.7545   21.4445 O      0  0  0           1  1621
    7.1322    0.4180   20.7384 C      0  0  0         999    24
    6.6775    0.6463   19.4275 C      0  0  0         999    25
    6.0696   -0.3941   18.7016 C      0  0  0         999    26
    5.9160   -1.6640   19.2851 C      0  0  0         999    27
    5.2691   -2.7705   18.5122 C      0  0  0         999    28
    6.3711   -1.8938   20.5975 C      0  0  0         999    29
    6.2147   -3.1844   21.1927 N      3  0  0         999    30
    6.6511   -3.4046   22.4512 O      0  0  0         999  1823
    5.6306   -4.1828   20.4964 O      5  0  0           1  1335
    6.9801   -0.8533   21.3232 C      0  0  0         999    33
    7.1282    0.5947   28.3466 H      0  0  0         999    34
    6.4348    2.1879   28.0518 H      0  0  0         999    35
    5.4966    0.7390   27.6952 H      0  0  0         999    36
    4.7884    2.3787   27.1974 H      0  0  0         999    37
    3.2531    3.7095   25.8177 H      0  0  0         999    38
    5.6956    2.9929   22.4081 H      0  0  0         999    39
    8.4113    1.0945   25.4519 H      0  0  0         999    40
    8.1278   -0.3046   24.4166 H      0  0  0         999    41
   10.4322   -0.9841   24.5046 H      0  0  0         999    42
   12.6689   -2.0017   24.1645 H      0  0  0         999    43
   14.9585   -1.7038   23.2582 H      0  0  0         999    44
   15.5296    0.3802   22.1174 H      0  0  0         999    45
   11.7445    1.9064   22.7664 H      0  0  0         999    46
    6.7913    1.5943   18.9903 H      0  0  0         999    47
    5.7303   -0.2221   17.7227 H      0  0  0         999    48
    5.2380   -3.6657   19.1159 H      0  0  0         999    49
    5.8396   -2.9627   17.6153 H      0  0  0         999    50
    4.2636   -2.4823   18.2440 H      0  0  0         999    51
    7.3209   -1.0251   22.3016 H      0  0  0         999    52
  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  9  2  0
  4  5  2  0
  4 37  1  0
  5  6  1  0
  5 38  1  0
  6  8  2  0
  6  7  1  0
  8  9  1  0
  8 39  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 40  1  0
 11 41  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 42  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 43  1  0
 17 18  1  0
 17 44  1  0
 18 19  2  0
 18 45  1  0
 19 20  1  0
 20 46  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
 24 25  1  0
 24 33  2  0
 25 26  2  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 27 28  1  0
 27 29  2  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 33  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 52  1  0
M  CHG  2  30   1  32  -1
M  END
>  <Name>  (43)
KEI-TRE-d5e2018a-31
 
>  <G-TOT>  (43)
-42.405
 
>  <RESIDUE_1>  (43)
GLY(143)A
 
>  <RESIDUE_2>  (43)
GLU(166)A
 
>  <RESIDUE_3>  (43)
GLN(189)A
 
>  <original SMILES>  (43)
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
 
>  <ref_mols>  (43)
x0678_0
 
>  <ref_pdb>  (43)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-85
  THINK    52020    3D                        KEI-TRE-D5E2018A-85(2)
 
 37 39                        999 V2000
    8.5308    1.0996   20.7037 O      0  0  0           1  1621
    7.5989    1.2216   21.4625 C      0  0  0         999     2
    7.8568    1.5723   22.8948 C      0  0  0         999     3
    8.0427    0.3682   23.6437 N      0  0  0         999     4
    7.7064    0.1532   25.1339 C      0  0  0         999     5
    7.4419    1.0176   25.9353 O      0  0  0           1  1823
    7.7679   -1.3623   25.4191 C      0  0  0         999     7
    7.4730   -1.9610   26.5776 C      0  0  0         999     8
    7.5832   -3.4493   26.6949 C      0  0  0         999     9
    8.0026   -4.2123   25.5909 C      0  0  0         999    10
    8.1055   -5.6113   25.6996 C      0  0  0         999    11
    7.7892   -6.2484   26.9123 C      0  0  0         999    12
    7.3692   -5.4854   28.0182 C      0  0  0         999    13
    6.9300   -6.3649   29.6953 Br     0  0  0         999    14
    7.2672   -4.0863   27.9098 C      0  0  0         999    15
    8.2321   -2.0612   24.1231 S      0  0  0         999    16
    8.6172   -0.9614   23.1148 C      0  0  0         999    17
    9.4368   -1.1570   21.8019 S      0  0  0         999    18
    6.3304    1.0425   21.0209 N      0  0  0         999    19
    6.0907    0.7076   19.6515 C      0  0  0         999    20
    4.7784    0.5168   19.1894 C      0  0  0         999    21
    4.5975    0.1821   17.8358 C      0  0  0         999    22
    5.7307    0.0661   17.0053 C      0  0  0         999    23
    6.9948    0.2547   17.4490 N      0  0  0           1  1344
    7.1703    0.5667   18.7555 C      0  0  0         999    25
    8.7480    2.1785   22.9617 H      0  0  0         999    26
    7.0148    2.1200   23.2916 H      0  0  0         999    27
    7.1651   -1.3891   27.4025 H      0  0  0         999    28
    8.2391   -3.7376   24.6847 H      0  0  0         999    29
    8.4189   -6.1799   24.8743 H      0  0  0         999    30
    7.8662   -7.2925   26.9930 H      0  0  0         999    31
    6.9553   -3.5172   28.7353 H      0  0  0         999    32
    5.5850    1.1414   21.6337 H      0  0  0         999    33
    3.9571    0.6208   19.8352 H      0  0  0         999    34
    3.6343    0.0213   17.4499 H      0  0  0         999    35
    5.5869   -0.1784   15.9944 H      0  0  0         999    36
    8.1468    0.7089   19.1143 H      0  0  0         999    37
  1  2  2  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4 17  1  0
  5  7  1  0
  5  6  2  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  8 28  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 12 13  2  0
 12 31  1  0
 13 15  1  0
 13 14  1  0
 15 32  1  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 33  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 34  1  0
 22 23  1  0
 22 35  1  0
 23 24  2  0
 23 36  1  0
 24 25  1  0
 25 37  1  0
M  END
>  <Name>  (44)
KEI-TRE-d5e2018a-85
 
>  <G-TOT>  (44)
-42.324
 
>  <RESIDUE_1>  (44)
SER(144)A
 
>  <RESIDUE_2>  (44)
GLU(166)A
 
>  <RESIDUE_3>  (44)
GLN(189)A
 
>  <original SMILES>  (44)
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
 
>  <ref_mols>  (44)
x0678_0
 
>  <ref_pdb>  (44)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-56
  THINK    52020    3D                        KEI-TRE-D5E2018A-56(28)
 
 46 48                        999 V2000
    5.1147   -5.7807   22.1616 C      0  0  0         999     1
    6.3337   -4.6450   21.4411 S      0  0  0         999     2
    5.6740   -3.7737   20.5188 O      0  0  0           1  1335
    7.3493   -5.3899   20.7634 O      0  0  0           1   312
    7.1585   -3.5466   22.9089 N      0  0  0         999     5
    7.6320   -2.2242   22.6401 C      0  0  0         999     6
    6.5276   -1.2387   22.8641 C      0  0  0         999     7
    6.3427   -0.6656   24.1347 C      0  0  0         999     8
    5.3044    0.2602   24.3459 C      0  0  0         999     9
    4.4500    0.6138   23.2865 C      0  0  0         999    10
    4.6342    0.0404   22.0139 C      0  0  0         999    11
    5.6732   -0.8847   21.8025 C      0  0  0         999    12
    5.9079   -1.6087   20.1897 Cl     0  0  0         999    13
    7.2763   -4.0824   24.2295 C      0  0  0         999    14
    7.7954   -3.2875   25.2668 C      0  0  0         999    15
    7.9127   -3.8138   26.5663 C      0  0  0         999    16
    7.5109   -5.1352   26.8294 C      0  0  0         999    17
    7.6359   -5.6949   28.2121 C      0  0  0         999    18
    8.0464   -4.9992   29.1105 O      0  0  0         999    19
    7.2889   -6.9820   28.4559 N      0  0  0           3   331
    7.4083   -7.5167   29.7766 C      0  0  0         999    21
    7.8198   -6.6942   30.8381 C      0  0  0         999    22
    7.9277   -7.2703   32.1159 C      0  0  0         999    23
    7.6084   -8.6344   32.2774 C      0  0  0         999    24
    7.2072   -9.4258   31.2561 N      0  0  0         999    25
    7.1133   -8.8735   30.0227 C      0  0  0         999    26
    6.9909   -5.9319   25.7914 C      0  0  0         999    27
    6.8727   -5.4053   24.4922 C      0  0  0         999    28
    5.5983   -6.4462   22.8615 H      0  0  0         999    29
    4.6562   -6.3606   21.3742 H      0  0  0         999    30
    4.3545   -5.2109   22.6758 H      0  0  0         999    31
    7.9644   -2.1638   21.6143 H      0  0  0         999    32
    8.4567   -1.9963   23.2995 H      0  0  0         999    33
    6.9800   -0.9289   24.9268 H      0  0  0         999    34
    5.1673    0.6874   25.2954 H      0  0  0         999    35
    3.6752    1.3046   23.4445 H      0  0  0         999    36
    3.9962    0.3034   21.2223 H      0  0  0         999    37
    8.0959   -2.3004   25.0716 H      0  0  0         999    38
    8.3008   -3.2192   27.3401 H      0  0  0         999    39
    6.9594   -7.5407   27.7345 H      0  0  0         999    40
    8.0402   -5.6794   30.6819 H      0  0  0         999    41
    8.2407   -6.6945   32.9362 H      0  0  0         999    42
    7.6860   -9.0557   33.2358 H      0  0  0         999    43
    6.8097   -9.4786   29.2199 H      0  0  0         999    44
    6.6913   -6.9191   25.9869 H      0  0  0         999    45
    6.4836   -5.9990   23.7184 H      0  0  0         999    46
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  2  0
 10 36  1  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 14 15  1  0
 14 28  2  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 18  1  0
 17 27  2  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
 27 28  1  0
 27 45  1  0
 28 46  1  0
M  END
>  <Name>  (45)
KEI-TRE-d5e2018a-56
 
>  <G-TOT>  (45)
-42.127
 
>  <RESIDUE_1>  (45)
HIS(41)A
 
>  <RESIDUE_2>  (45)
CYS(44)A
 
>  <RESIDUE_3>  (45)
GLY(143)A
 
>  <original SMILES>  (45)
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1
 
>  <ref_mols>  (45)
x0678_0
 
>  <ref_pdb>  (45)
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>  (46)
KEI-TRE-d5e2018a-66
 
>  <G-TOT>  (46)
-42.042
 
>  <RESIDUE_1>  (46)
GLY(143)A
 
>  <RESIDUE_2>  (46)
GLU(166)A
 
>  <RESIDUE_3>  (46)
GLN(189)A
 
>  <original SMILES>  (46)
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC
 
>  <ref_mols>  (46)
x0678_0
 
>  <ref_pdb>  (46)
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>  (47)
KEI-TRE-d5e2018a-39
 
>  <G-TOT>  (47)
-41.949
 
>  <RESIDUE_1>  (47)
SER(144)A
 
>  <RESIDUE_2>  (47)
GLU(166)A
 
>  <RESIDUE_3>  (47)
GLN(189)A
 
>  <original SMILES>  (47)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC
 
>  <ref_mols>  (47)
x0678_0
 
>  <ref_pdb>  (47)
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>  (48)
KEI-TRE-d5e2018a-24
 
>  <G-TOT>  (48)
-41.909
 
>  <RESIDUE_1>  (48)
SER(144)A
 
>  <RESIDUE_2>  (48)
GLU(166)A
 
>  <RESIDUE_3>  (48)
GLN(189)A
 
>  <original SMILES>  (48)
CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O
 
>  <ref_mols>  (48)
x0678_0
 
>  <ref_pdb>  (48)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-65
  THINK    52020    3D                        KEI-TRE-D5E2018A-65(1)
 
 42 44                        999 V2000
    6.8733    1.6397   17.0384 C      0  0  0         999     1
    6.9184   -0.0523   17.6937 S      0  0  0         999     2
    6.4205   -0.9525   16.7004 O      0  0  0           1  1344
    8.2613   -0.4038   18.0374 O      0  0  0         999     4
    5.7475   -0.1583   19.3240 N      0  0  0         999     5
    5.0902   -1.3828   19.6606 C      0  0  0         999     6
    5.9720   -2.1987   20.5536 C      0  0  0         999     7
    6.7482   -1.6510   21.3000 O      0  0  0         999     8
    5.8996   -3.5514   20.5250 N      0  0  0           1  1309
    6.7420   -4.3309   21.3780 C      0  0  0         999    10
    7.6462   -3.6996   22.2476 C      0  0  0         999    11
    8.4566   -4.5115   23.0602 C      0  0  0         999    12
    8.3188   -5.9121   22.9769 C      0  0  0         999    13
    7.4444   -6.5204   22.1430 N      0  0  0         999    14
    6.6708   -5.7388   21.3520 C      0  0  0         999    15
    5.5657    0.9906   20.1561 C      0  0  0         999    16
    6.2072    2.1997   19.8348 C      0  0  0         999    17
    6.0298    3.3304   20.6532 C      0  0  0         999    18
    5.2109    3.2528   21.7934 C      0  0  0         999    19
    4.5966    2.0961   22.1015 C      0  0  0         999    20
    4.7448    0.9121   21.2970 C      0  0  0         999    21
    3.7438    1.8962   23.3219 O      0  0  0         999    22
    3.3411    3.2110   24.0187 C      0  0  0         999    23
    4.4251    4.3049   23.9745 C      0  0  0         999    24
    5.0430    4.5249   22.5786 O      0  0  0           3  1628
    7.2469    2.3323   17.7780 H      0  0  0         999    26
    7.4873    1.6968   16.1518 H      0  0  0         999    27
    5.8556    1.8991   16.7864 H      0  0  0         999    28
    4.8820   -1.9379   18.7579 H      0  0  0         999    29
    4.1636   -1.1654   20.1711 H      0  0  0         999    30
    5.2763   -3.9912   19.9256 H      0  0  0         999    31
    7.7147   -2.6527   22.2893 H      0  0  0         999    32
    9.1530   -4.0819   23.7184 H      0  0  0         999    33
    8.9236   -6.5114   23.5914 H      0  0  0         999    34
    5.9929   -6.1986   20.6951 H      0  0  0         999    35
    6.8189    2.2589   18.9836 H      0  0  0         999    36
    6.5095    4.2330   20.4120 H      0  0  0         999    37
    4.2562    0.0186   21.5528 H      0  0  0         999    38
    3.0952    3.0014   25.0493 H      0  0  0         999    39
    2.4563    3.5934   23.5319 H      0  0  0         999    40
    4.0002    5.2351   24.3214 H      0  0  0         999    41
    5.2168    4.0224   24.6528 H      0  0  0         999    42
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  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 29  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  9 10  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 34  1  0
 14 15  1  0
 15 35  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 20  2  0
 19 25  1  0
 20 21  1  0
 20 22  1  0
 21 38  1  0
 22 23  1  0
 23 24  1  0
 23 39  1  0
 23 40  1  0
 24 25  1  0
 24 41  1  0
 24 42  1  0
M  END
>  <Name>  (49)
KEI-TRE-d5e2018a-65
 
>  <G-TOT>  (49)
-41.822
 
>  <RESIDUE_1>  (49)
ASN(142)A
 
>  <RESIDUE_2>  (49)
SER(144)A
 
>  <RESIDUE_3>  (49)
GLU(166)A
 
>  <original SMILES>  (49)
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2
 
>  <ref_mols>  (49)
x0678_0
 
>  <ref_pdb>  (49)
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>  (50)
KEI-TRE-d5e2018a-49
 
>  <G-TOT>  (50)
-41.738
 
>  <RESIDUE_1>  (50)
GLY(143)A
 
>  <RESIDUE_2>  (50)
GLU(166)A
 
>  <RESIDUE_3>  (50)
GLN(189)A
 
>  <original SMILES>  (50)
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1
 
>  <ref_mols>  (50)
x0678_0
 
>  <ref_pdb>  (50)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-14
  THINK    52020    3D                        KEI-TRE-D5E2018A-14(49)
 
 34 35                        999 V2000
    5.0438    0.1035   19.5021 C      0  0  0         999     1
    6.0310   -0.3050   20.5508 C      0  0  0         999     2
    6.7293    0.6740   21.2791 C      0  0  0         999     3
    7.6580    0.2906   22.2641 C      0  0  0         999     4
    8.3560    1.2716   22.9920 O      0  0  0         999  1344
    7.9078    2.5234   22.5319 C      0  0  0         999     6
    9.0023    3.5368   22.6590 C      0  0  0         999     7
    8.7214    4.6957   22.8518 O      0  0  0         999  1335
   10.2990    3.1567   22.5583 N      0  0  0           1  1624
   11.3405    4.1289   22.6804 C      0  0  0         999    10
   12.6863    3.7399   22.5811 C      0  0  0         999    11
   13.6721    4.7333   22.7152 C      0  0  0         999    12
   13.2701    6.0676   22.9292 C      0  0  0         999    13
   11.9736    6.4434   23.0200 N      0  0  0         999    14
   11.0238    5.4850   22.9015 C      0  0  0         999    15
    7.8890   -1.0722   22.5214 C      0  0  0         999    16
    7.1902   -2.0532   21.7927 C      0  0  0         999    17
    6.2608   -1.6697   20.8084 C      0  0  0         999    18
    5.5496   -2.6664   20.0697 N      3  0  0         999    19
    4.6579   -2.2986   19.1252 O      0  0  0           1  1339
    5.7700   -3.9752   20.3167 O      5  0  0           1  1335
    4.6083   -0.7758   19.0509 H      0  0  0         999    22
    5.5466    0.6845   18.7432 H      0  0  0         999    23
    4.2646    0.6993   19.9541 H      0  0  0         999    24
    6.5577    1.6921   21.0878 H      0  0  0         999    25
    7.6152    2.4403   21.4956 H      0  0  0         999    26
    7.0582    2.8380   23.1199 H      0  0  0         999    27
   10.5207    2.2252   22.4034 H      0  0  0         999    28
   12.9484    2.7373   22.4118 H      0  0  0         999    29
   14.6908    4.4857   22.6570 H      0  0  0         999    30
   14.0122    6.8045   23.0225 H      0  0  0         999    31
   10.0138    5.7623   22.9770 H      0  0  0         999    32
    8.5820   -1.3580   23.2566 H      0  0  0         999    33
    7.3626   -3.0712   21.9838 H      0  0  0         999    34
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  3 25  1  0
  4 16  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 28  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 15 32  1  0
 16 17  2  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  2  19   1  21  -1
M  END
>  <Name>  (51)
KEI-TRE-d5e2018a-14
 
>  <G-TOT>  (51)
-41.687
 
>  <RESIDUE_1>  (51)
GLY(143)A
 
>  <RESIDUE_2>  (51)
SER(144)A
 
>  <RESIDUE_3>  (51)
GLU(166)A
 
>  <original SMILES>  (51)
Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]
 
>  <ref_mols>  (51)
x0678_0
 
>  <ref_pdb>  (51)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-42
  THINK    52020    3D                        KEI-TRE-D5E2018A-42(2)
 
 39 40                        999 V2000
    6.6721    2.9491   23.1710 C      0  0  0         999     1
    7.9643    2.4528   22.5359 C      0  1  0         999     2
    7.6676    1.8413   21.2021 C      0  0  0         999     3
    8.3595    0.9450   20.7812 O      0  0  0           1  1621
    6.6229    2.2932   20.4669 N      0  0  0         999     5
    6.3394    1.7091   19.1929 C      0  0  0         999     6
    5.2591    2.1748   18.4260 C      0  0  0         999     7
    5.0191    1.5620   17.1835 C      0  0  0         999     8
    5.8736    0.5241   16.7594 C      0  0  0         999     9
    6.9174    0.0785   17.4957 N      0  0  0           1  1344
    7.1426    0.6614   18.6976 C      0  0  0         999    11
    8.5644    1.4713   23.3853 N      0  0  0         999    12
    9.9865    1.3216   23.3928 C      0  0  0         999    13
   10.5875    0.3590   24.2229 C      0  0  0         999    14
   11.9867    0.2114   24.2319 C      0  0  0         999    15
   12.7859    1.0261   23.4108 C      0  0  0         999    16
   14.1582    0.8809   23.4200 F      0  0  0         999    17
   12.1851    1.9901   22.5793 C      0  0  0         999    18
   10.7858    2.1371   22.5696 C      0  0  0         999    19
    7.4177    0.3111   24.5597 S      0  0  0         999    20
    8.2308   -1.2961   24.7832 C      0  0  0         999    21
    7.2663    0.9405   25.8348 O      0  0  0           1  1823
    6.1353    0.1260   23.9548 O      0  0  0         999    23
    6.8800    3.3916   24.1340 H      0  0  0         999    24
    5.9932    2.1188   23.2974 H      0  0  0         999    25
    6.2179    3.6884   22.5278 H      0  0  0         999    26
    8.6442    3.2822   22.4083 H      0  0  0         999    27
    6.0673    3.0129   20.8050 H      0  0  0         999    28
    4.6490    2.9570   18.7700 H      0  0  0         999    29
    4.2167    1.8724   16.5815 H      0  0  0         999    30
    5.6911    0.0755   15.8277 H      0  0  0         999    31
    7.9453    0.3202   19.2822 H      0  0  0         999    32
    9.9917   -0.2500   24.8365 H      0  0  0         999    33
   12.4343   -0.5079   24.8522 H      0  0  0         999    34
   12.7812    2.5995   21.9664 H      0  0  0         999    35
   10.3378    2.8552   21.9482 H      0  0  0         999    36
    7.6259   -1.9316   25.4130 H      0  0  0         999    37
    9.1957   -1.1481   25.2453 H      0  0  0         999    38
    8.3632   -1.7675   23.8206 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>  (52)
KEI-TRE-d5e2018a-42
 
>  <G-TOT>  (52)
-41.489
 
>  <RESIDUE_1>  (52)
SER(144)A
 
>  <RESIDUE_2>  (52)
GLU(166)A
 
>  <RESIDUE_3>  (52)
GLN(189)A
 
>  <original SMILES>  (52)
CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O
 
>  <ref_mols>  (52)
x0678_0
 
>  <ref_pdb>  (52)
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>  (53)
KEI-TRE-d5e2018a-75
 
>  <G-TOT>  (53)
-41.383
 
>  <RESIDUE_1>  (53)
SER(144)A
 
>  <RESIDUE_2>  (53)
GLU(166)A
 
>  <RESIDUE_3>  (53)
GLN(189)A
 
>  <original SMILES>  (53)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
 
>  <ref_mols>  (53)
x0678_0
 
>  <ref_pdb>  (53)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-98
  THINK    52020    3D                        KEI-TRE-D5E2018A-98(24)
 
 49 51                        999 V2000
    5.5168   -6.4062   21.2353 C      0  0  0         999     1
    4.1399   -6.1002   21.8102 C      0  0  0         999     2
    4.2688   -5.7270   23.2541 C      0  0  0         999     3
    3.2140   -5.9900   24.1456 C      0  0  0         999     4
    3.3344   -5.6384   25.5028 C      0  0  0         999     5
    4.5096   -5.0239   25.9691 C      0  0  0         999     6
    5.5664   -4.7603   25.0774 C      0  0  0         999     7
    5.4465   -5.1126   23.7205 C      0  0  0         999     8
    6.5208   -4.8465   22.8151 N      0  0  0           1  1309
    7.6585   -4.2651   23.2658 C      0  0  0         999    10
    7.7654   -3.9715   24.4328 O      0  0  0         999    11
    8.7833   -3.9866   22.3180 C      0  0  0         999    12
    8.6554   -2.6844   21.8011 O      0  0  0         999  1823
    9.3312   -1.8140   22.6758 C      0  0  0         999    14
    9.9810   -2.3250   23.8129 C      0  0  0         999    15
   10.6564   -1.4556   24.6889 C      0  0  0         999    16
   10.6825   -0.0743   24.4285 C      0  0  0         999    17
   10.0321    0.4386   23.2902 C      0  0  0         999    18
    9.3576   -0.4310   22.4136 C      0  0  0         999    19
    8.6678    0.1143   21.2021 C      0  0  0         999    20
    8.7050    1.2989   20.9679 O      0  0  0           1  1621
    8.0019   -0.7208   20.3680 N      0  0  0         999    22
    7.3432   -0.1998   19.2107 C      0  0  0         999    23
    7.3733    1.1777   18.9397 C      0  0  0         999    24
    6.7042    1.6395   17.7926 C      0  0  0         999    25
    6.0484    0.7062   16.9645 C      0  0  0         999    26
    6.0233   -0.6216   17.2224 N      0  0  0           1  1344
    6.6587   -1.0658   18.3331 C      0  0  0         999    28
    5.4302   -6.6767   20.1933 H      0  0  0         999    29
    6.1456   -5.5329   21.3276 H      0  0  0         999    30
    5.9591   -7.2255   21.7824 H      0  0  0         999    31
    3.6982   -5.2791   21.2651 H      0  0  0         999    32
    3.5100   -6.9728   21.7192 H      0  0  0         999    33
    2.3358   -6.4490   23.7985 H      0  0  0         999    34
    2.5459   -5.8355   26.1676 H      0  0  0         999    35
    4.5992   -4.7617   26.9820 H      0  0  0         999    36
    6.4441   -4.3005   25.4246 H      0  0  0         999    37
    6.4350   -5.0824   21.8780 H      0  0  0         999    38
    9.7238   -4.0737   22.8418 H      0  0  0         999    39
    8.7556   -4.6998   21.5075 H      0  0  0         999    40
    9.9623   -3.3565   24.0084 H      0  0  0         999    41
   11.1413   -1.8385   25.5378 H      0  0  0         999    42
   11.1867    0.5745   25.0825 H      0  0  0         999    43
   10.0505    1.4702   23.0952 H      0  0  0         999    44
    7.9721   -1.6718   20.5562 H      0  0  0         999    45
    7.8803    1.8429   19.5746 H      0  0  0         999    46
    6.6932    2.6628   17.5568 H      0  0  0         999    47
    5.5559    1.0582   16.1064 H      0  0  0         999    48
    6.6410   -2.0932   18.5488 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  2 33  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6 36  1  0
  7  8  1  0
  7 37  1  0
  8  9  1  0
  9 10  1  0
  9 38  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 41  1  0
 16 17  1  0
 16 42  1  0
 17 18  2  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 45  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 26 27  2  0
 26 48  1  0
 27 28  1  0
 28 49  1  0
M  END
>  <Name>  (54)
KEI-TRE-d5e2018a-98
 
>  <G-TOT>  (54)
-41.356
 
>  <RESIDUE_1>  (54)
ASN(142)A
 
>  <RESIDUE_2>  (54)
SER(144)A
 
>  <RESIDUE_3>  (54)
GLU(166)A
 
>  <original SMILES>  (54)
CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1
 
>  <ref_mols>  (54)
x0678_0
 
>  <ref_pdb>  (54)
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>  (55)
KEI-TRE-d5e2018a-74
 
>  <G-TOT>  (55)
-41.317
 
>  <RESIDUE_1>  (55)
HIS(41)A
 
>  <RESIDUE_2>  (55)
ASN(142)A
 
>  <RESIDUE_3>  (55)
GLU(166)A
 
>  <original SMILES>  (55)
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12
 
>  <ref_mols>  (55)
x0678_0
 
>  <ref_pdb>  (55)
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>  (56)
KEI-TRE-d5e2018a-77
 
>  <G-TOT>  (56)
-41.252
 
>  <RESIDUE_1>  (56)
SER(144)A
 
>  <RESIDUE_2>  (56)
GLU(166)A
 
>  <RESIDUE_3>  (56)
GLN(189)A
 
>  <original SMILES>  (56)
O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1
 
>  <ref_mols>  (56)
x0678_0
 
>  <ref_pdb>  (56)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-80
  THINK    52020    3D                        KEI-TRE-D5E2018A-80(1)
 
 47 48                        999 V2000
    5.1052    0.3413   17.2966 C      0  0  0         999     1
    6.4477   -0.0720   17.3732 O      0  0  0           1  1344
    6.8697    0.1397   18.6989 C      0  0  0         999     3
    8.1842   -0.1851   19.0788 C      0  0  0         999     4
    8.6060    0.0258   20.4042 C      0  0  0         999     5
    7.7148    0.5607   21.3507 C      0  0  0         999     6
    8.1447    0.7741   22.6978 N      0  0  0         999     7
    9.4812    0.4425   23.0825 C      0  2  0         999     8
    9.9857   -0.7189   22.2361 C      0  0  0         999     9
   10.3677    1.6310   22.8748 C      0  0  0         999    10
   11.5338    1.4634   22.6088 O      0  0  0         999    11
    9.8651    2.8846   22.9834 N      0  0  0           1  1624
   10.7170    4.0157   22.7835 C      0  0  0         999    13
   12.0751    3.8328   22.4761 C      0  0  0         999    14
   12.8710    4.9773   22.2963 C      0  0  0         999    15
   12.2736    6.2485   22.4187 C      0  0  0         999    16
   10.9645    6.4252   22.7100 N      0  0  0         999    17
   10.1995    5.3226   22.8941 C      0  0  0         999    18
    6.8704    1.5400   24.0500 S      0  0  0         999    19
    5.1774    1.0472   23.6179 C      0  0  0         999    20
    7.1929    1.0215   25.3432 O      0  0  0           1  1823
    6.9726    2.9663   24.0597 O      0  0  0         999    22
    6.3991    0.8861   20.9709 C      0  0  0         999    23
    5.9772    0.6766   19.6453 C      0  0  0         999    24
    4.6622    1.0041   19.2652 O      0  0  0         999    25
    4.0181    1.5133   20.4076 C      0  0  0         999    26
    4.7317    0.1983   16.2932 H      0  0  0         999    27
    4.5116   -0.2409   17.9862 H      0  0  0         999    28
    5.0371    1.3867   17.5591 H      0  0  0         999    29
    8.8506   -0.5847   18.3729 H      0  0  0         999    30
    9.5878   -0.2172   20.6871 H      0  0  0         999    31
    9.4964    0.1605   24.1252 H      0  0  0         999    32
    9.3532   -1.5820   22.3785 H      0  0  0         999    33
    9.9736   -0.4339   21.1941 H      0  0  0         999    34
   10.9962   -0.9630   22.5290 H      0  0  0         999    35
    8.9280    3.0148   23.1969 H      0  0  0         999    36
   12.4835    2.8698   22.3835 H      0  0  0         999    37
   13.8931    4.8868   22.0741 H      0  0  0         999    38
   12.8737    7.0983   22.2770 H      0  0  0         999    39
    9.1835    5.4458   23.1276 H      0  0  0         999    40
    4.4804    1.4516   24.3368 H      0  0  0         999    41
    5.1072   -0.0306   23.6186 H      0  0  0         999    42
    4.9354    1.4219   22.6343 H      0  0  0         999    43
    5.7324    1.2855   21.6772 H      0  0  0         999    44
    2.9998    1.7813   20.1683 H      0  0  0         999    45
    4.5460    2.3883   20.7566 H      0  0  0         999    46
    4.0175    0.7619   21.1835 H      0  0  0         999    47
  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 24  2  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6 23  2  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 36  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 18 40  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 24  1  0
 23 44  1  0
 24 25  1  0
 25 26  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END
>  <Name>  (57)
KEI-TRE-d5e2018a-80
 
>  <G-TOT>  (57)
-41.193
 
>  <RESIDUE_1>  (57)
SER(144)A
 
>  <RESIDUE_2>  (57)
GLU(166)A
 
>  <RESIDUE_3>  (57)
GLN(189)A
 
>  <original SMILES>  (57)
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC
 
>  <ref_mols>  (57)
x0678_0
 
>  <ref_pdb>  (57)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-57
  THINK    52020    3D                        KEI-TRE-D5E2018A-57(3)
 
 44 47                        999 V2000
    5.2473    0.5260   16.8567 C      0  0  0         999     1
    6.4512   -0.1356   17.1611 O      0  0  0           1  1344
    6.8999    0.3716   18.3945 C      0  0  0         999     3
    6.1502    1.3531   19.0663 C      0  0  0         999     4
    6.5988    1.8615   20.2991 C      0  0  0         999     5
    7.7976    1.3885   20.8613 C      0  0  0         999     6
    8.2732    1.9305   22.1730 C      0  1  0         999     7
    7.8070    3.3546   22.3146 C      0  0  0         999     8
    6.3372    3.6292   22.2441 C      0  0  0         999     9
    5.9286    4.7611   22.3515 O      0  0  0           3  1628
    5.4651    2.6087   22.0598 N      0  0  0         999    11
    4.0611    2.8712   21.9924 C      0  0  0         999    12
    3.5800    4.1840   22.1241 C      0  0  0         999    13
    2.1904    4.3874   22.0573 C      0  0  0         999    14
    1.3483    3.2759   21.8503 C      0  0  0         999    15
    1.8117    2.0118   21.7184 N      0  0  0         999  1823
    3.1497    1.8139   21.7933 C      0  0  0         999    17
    8.6404    4.3937   22.5010 C      0  0  0         999    18
    8.0487    5.7631   22.6269 C      0  0  0         999    19
   10.1373    4.2530   22.5897 N      0  0  0           1  1822
   10.6063    2.8296   22.4394 C      0  0  0         999    21
   11.8437    2.2852   22.4508 N      0  0  0         999    22
   11.7006    0.9759   22.2738 N      0  0  0         999    23
   10.4783    0.6358   22.1504 N      0  0  0         999  1335
    9.7403    1.7520   22.2450 N      0  0  0         999    25
    8.5490    0.4057   20.1894 C      0  0  0         999    26
    8.0997   -0.1033   18.9570 C      0  0  0         999    27
    4.8594    0.1703   15.9135 H      0  0  0         999    28
    4.5255    0.3327   17.6365 H      0  0  0         999    29
    5.4289    1.5885   16.7917 H      0  0  0         999    30
    5.2547    1.7072   18.6475 H      0  0  0         999    31
    6.0381    2.5944   20.7997 H      0  0  0         999    32
    7.8318    1.3451   22.9660 H      0  0  0         999    33
    5.7933    1.6999   21.9735 H      0  0  0         999    34
    4.2382    4.9893   22.2680 H      0  0  0         999    35
    1.7866    5.3512   22.1601 H      0  0  0         999    36
    0.3121    3.4369   21.7958 H      0  0  0         999    37
    3.5221    0.8366   21.6996 H      0  0  0         999    38
    8.8350    6.4891   22.7717 H      0  0  0         999    39
    7.3783    5.7874   23.4734 H      0  0  0         999    40
    7.5005    6.0017   21.7275 H      0  0  0         999    41
   10.7376    5.0021   22.7295 H      0  0  0         999    42
    9.4447    0.0524   20.6081 H      0  0  0         999    43
    8.6596   -0.8373   18.4568 H      0  0  0         999    44
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  1  0
  6 26  2  0
  7  8  1  0
  7 25  1  0
  7 33  1  0
  8  9  1  0
  8 18  2  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 36  1  0
 15 16  2  0
 15 37  1  0
 16 17  1  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 21  1  0
 20 42  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 43  1  0
 27 44  1  0
M  END
>  <Name>  (58)
KEI-TRE-d5e2018a-57
 
>  <G-TOT>  (58)
-41.127
 
>  <RESIDUE_1>  (58)
SER(144)A
 
>  <RESIDUE_2>  (58)
GLU(166)A
 
>  <RESIDUE_3>  (58)
GLN(189)A
 
>  <original SMILES>  (58)
COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)cc1
 
>  <ref_mols>  (58)
x0678_0
 
>  <ref_pdb>  (58)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-64
  THINK    52020    3D                        KEI-TRE-D5E2018A-64(9)
 
 47 49                        999 V2000
   10.5130    1.9747   21.3516 C      0  0  0         999     1
    9.2530    1.3469   21.3176 O      0  0  0           1  1621
    9.4701   -0.0251   21.5463 C      0  0  0         999     3
   10.7753   -0.5055   21.7559 C      0  0  0         999     4
   10.9928   -1.8766   21.9836 C      0  0  0         999     5
    9.9062   -2.7691   22.0015 C      0  0  0         999     6
    8.5994   -2.2892   21.7914 C      0  0  0         999     7
    7.4926   -3.1959   21.8086 N      0  0  0         999     8
    6.1648   -2.7074   21.5986 C      0  0  0         999     9
    6.2084   -1.4920   20.7247 C      0  0  0         999    10
    6.3173   -0.3995   21.2296 O      0  0  0         999    11
    6.1259   -1.6168   19.3780 N      0  0  0         999  1309
    6.1678   -0.4523   18.5484 C      0  0  0         999    13
    6.2941    0.8224   19.1253 C      0  0  0         999    14
    6.3235    1.9353   18.2662 C      0  0  0         999    15
    6.2385    1.7239   16.8749 C      0  0  0         999    16
    6.1218    0.4957   16.3192 N      0  0  0           1  1344
    6.0827   -0.5758   17.1475 C      0  0  0         999    18
    7.8034   -5.1561   22.1272 S      0  0  0         999    19
    8.9474   -5.3172   22.9712 O      0  0  0         999  1621
    8.0224   -5.8221   20.8801 O      0  0  0           1   312
    6.3501   -5.8619   22.9555 C      0  0  0         999    22
    6.2821   -5.8833   24.3598 C      0  0  0         999    23
    5.1564   -6.4303   25.0034 C      0  0  0         999    24
    4.0974   -6.9573   24.2425 C      0  0  0         999    25
    4.1643   -6.9366   22.8364 C      0  0  0         999    26
    5.2894   -6.3885   22.1927 C      0  0  0         999    27
    8.3812   -0.9173   21.5648 C      0  0  0         999    28
   10.4001    3.0356   21.1810 H      0  0  0         999    29
   10.9674    1.8127   22.3187 H      0  0  0         999    30
   11.1438    1.5528   20.5835 H      0  0  0         999    31
   11.5874    0.1603   21.7431 H      0  0  0         999    32
   11.9683   -2.2341   22.1400 H      0  0  0         999    33
   10.0691   -3.7924   22.1710 H      0  0  0         999    34
    5.7224   -2.4492   22.5500 H      0  0  0         999    35
    5.5709   -3.4733   21.1204 H      0  0  0         999    36
    6.0379   -2.4961   18.9767 H      0  0  0         999    37
    6.3644    0.9410   20.1661 H      0  0  0         999    38
    6.4073    2.9075   18.6547 H      0  0  0         999    39
    6.2672    2.5601   16.2392 H      0  0  0         999    40
    5.9851   -1.5343   16.7288 H      0  0  0         999    41
    7.0720   -5.4903   24.9295 H      0  0  0         999    42
    5.1068   -6.4460   26.0525 H      0  0  0         999    43
    3.2577   -7.3665   24.7233 H      0  0  0         999    44
    3.3742   -7.3304   22.2671 H      0  0  0         999    45
    5.3386   -6.3715   21.1435 H      0  0  0         999    46
    7.4061   -0.5594   21.4102 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 28  2  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6 34  1  0
  7 28  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  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 22  1  0
 19 20  2  0
 19 21  2  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 25 26  2  0
 25 44  1  0
 26 27  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
>  <Name>  (59)
KEI-TRE-d5e2018a-64
 
>  <G-TOT>  (59)
-40.979
 
>  <RESIDUE_1>  (59)
HIS(41)A
 
>  <RESIDUE_2>  (59)
SER(144)A
 
>  <RESIDUE_3>  (59)
GLU(166)A
 
>  <original SMILES>  (59)
COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1
 
>  <ref_mols>  (59)
x0678_0
 
>  <ref_pdb>  (59)
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>  (60)
KEI-TRE-d5e2018a-87
 
>  <G-TOT>  (60)
-40.804
 
>  <RESIDUE_1>  (60)
SER(144)A
 
>  <RESIDUE_2>  (60)
GLU(166)A
 
>  <RESIDUE_3>  (60)
GLN(189)A
 
>  <original SMILES>  (60)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC
 
>  <ref_mols>  (60)
x0678_0
 
>  <ref_pdb>  (60)
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>  (61)
KEI-TRE-d5e2018a-88
 
>  <G-TOT>  (61)
-40.78
 
>  <RESIDUE_1>  (61)
SER(144)A
 
>  <RESIDUE_2>  (61)
GLU(166)A
 
>  <RESIDUE_3>  (61)
GLN(189)A
 
>  <original SMILES>  (61)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1
 
>  <ref_mols>  (61)
x0678_0
 
>  <ref_pdb>  (61)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-89
  THINK    52020    3D                        KEI-TRE-D5E2018A-89(4)
 
 36 37                        999 V2000
    6.0480   -1.0325   18.5345 C      0  0  0         999     1
    5.9256   -1.8600   20.1453 S      0  0  0         999     2
    4.9688   -1.1707   20.9541 O      0  0  0         999  1823
    5.5179   -3.2184   19.9630 O      0  0  0           1  1335
    7.7181   -1.8020   21.0530 N      0  0  0         999     5
    8.6171   -0.7184   20.8034 C      0  0  0         999     6
    8.3540    0.3885   21.7764 C      0  0  0         999     7
    8.5781    1.5336   21.4635 O      0  0  0           1  1621
    7.8646    0.1060   23.0079 N      0  0  0         999     9
    7.6134    1.1634   23.9373 C      0  0  0         999    10
    7.8723    2.4963   23.5790 C      0  0  0         999    11
    7.6147    3.4978   24.5315 C      0  0  0         999    12
    7.1000    3.1250   25.7899 C      0  0  0         999    13
    6.8458    1.8414   26.1337 N      0  0  0           1  1823
    7.1039    0.8753   25.2200 C      0  0  0         999    15
    8.1036   -2.8442   21.9531 C      0  0  0         999    16
    7.2357   -3.9246   22.1903 C      0  0  0         999    17
    7.6133   -4.9502   23.0765 C      0  0  0         999    18
    6.5112   -6.3195   23.3758 Cl     0  0  0         999    19
    8.8590   -4.8961   23.7261 C      0  0  0         999    20
    9.3369   -6.1960   24.8489 Cl     0  0  0         999    21
    9.7286   -3.8147   23.4893 C      0  0  0         999    22
    9.3514   -2.7896   22.6024 C      0  0  0         999    23
   10.4541   -1.4214   22.3007 Cl     0  0  0         999    24
    6.7679   -1.5421   17.9113 H      0  0  0         999    25
    5.0825   -1.0459   18.0508 H      0  0  0         999    26
    6.3613   -0.0093   18.6804 H      0  0  0         999    27
    8.4694   -0.3543   19.7974 H      0  0  0         999    28
    9.6348   -1.0620   20.9160 H      0  0  0         999    29
    7.6847   -0.8134   23.2591 H      0  0  0         999    30
    8.2471    2.7377   22.6283 H      0  0  0         999    31
    7.8024    4.5067   24.3093 H      0  0  0         999    32
    6.9048    3.8793   26.4937 H      0  0  0         999    33
    6.9176   -0.1257   25.4767 H      0  0  0         999    34
    6.3051   -3.9662   21.7058 H      0  0  0         999    35
   10.6588   -3.7730   23.9746 H      0  0  0         999    36
  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 23  2  0
 17 18  2  0
 17 35  1  0
 18 20  1  0
 18 19  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 36  1  0
 23 24  1  0
M  END
>  <Name>  (62)
KEI-TRE-d5e2018a-89
 
>  <G-TOT>  (62)
-40.758
 
>  <RESIDUE_1>  (62)
GLY(143)A
 
>  <RESIDUE_2>  (62)
GLU(166)A
 
>  <RESIDUE_3>  (62)
GLN(189)A
 
>  <original SMILES>  (62)
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl
 
>  <ref_mols>  (62)
x0678_0
 
>  <ref_pdb>  (62)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-34
  THINK    52020    3D                        KEI-TRE-D5E2018A-34(30)
 
 43 44                        999 V2000
   12.2253    3.6364   21.1341 C      0  0  0         999     1
   13.0856    2.7754   21.8401 O      0  0  0         999  1823
   12.2764    1.9577   22.6502 C      0  0  0         999     3
   12.8642    0.9831   23.4757 C      0  0  0         999     4
   12.0553    0.1644   24.2851 C      0  0  0         999     5
   10.6581    0.3200   24.2698 C      0  0  0         999     6
   10.0687    1.2955   23.4438 C      0  0  0         999     7
    8.6476    1.4540   23.4267 N      0  0  0         999     8
    8.0481    2.4391   22.5811 C      0  1  0         999     9
    6.7549    2.9380   23.2124 C      0  0  0         999    10
    7.7474    1.8317   21.2462 C      0  0  0         999    11
    8.4467    0.9402   20.8274 O      0  0  0           1  1621
    6.6987    2.2784   20.5136 N      0  0  0         999    13
    6.4164    1.6943   19.2392 C      0  0  0         999    14
    5.3309    2.1533   18.4756 C      0  0  0         999    15
    5.0923    1.5407   17.2329 C      0  0  0         999    16
    5.9531    0.5097   16.8050 C      0  0  0         999    17
    7.0019    0.0706   17.5381 N      0  0  0           1  1344
    7.2259    0.6531   18.7404 C      0  0  0         999    19
    7.4927    0.2922   24.5914 S      0  0  0         999    20
    8.2978   -1.3195   24.8117 C      0  0  0         999    21
    6.2284    0.1004   23.9513 O      0  0  0         999    22
    7.3023    0.9171   25.8635 O      0  0  0           1  1823
   10.8776    2.1148   22.6349 C      0  0  0         999    24
   12.8005    4.2888   20.4937 H      0  0  0         999    25
   11.5472    3.0502   20.5316 H      0  0  0         999    26
   11.6589    4.2310   21.8354 H      0  0  0         999    27
   13.9075    0.8660   23.4879 H      0  0  0         999    28
   12.4955   -0.5631   24.9011 H      0  0  0         999    29
   10.0548   -0.2910   24.8741 H      0  0  0         999    30
    8.7296    3.2672   22.4542 H      0  0  0         999    31
    6.9608    3.3785   24.1766 H      0  0  0         999    32
    6.0735    2.1094   23.3353 H      0  0  0         999    33
    6.3050    3.6794   22.5687 H      0  0  0         999    34
    6.1395    2.9944   20.8534 H      0  0  0         999    35
    4.7159    2.9306   18.8223 H      0  0  0         999    36
    4.2862    1.8462   16.6334 H      0  0  0         999    37
    5.7717    0.0613   15.8731 H      0  0  0         999    38
    8.0325    0.3169   19.3224 H      0  0  0         999    39
    7.6871   -1.9553   25.4354 H      0  0  0         999    40
    8.4330   -1.7870   23.8476 H      0  0  0         999    41
    9.2611   -1.1776   25.2792 H      0  0  0         999    42
   10.4378    2.8434   22.0200 H      0  0  0         999    43
  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 24  2  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  6  7  2  0
  6 30  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 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 35  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
 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
 24 43  1  0
M  END
>  <Name>  (63)
KEI-TRE-d5e2018a-34
 
>  <G-TOT>  (63)
-40.735
 
>  <RESIDUE_1>  (63)
SER(144)A
 
>  <RESIDUE_2>  (63)
GLU(166)A
 
>  <RESIDUE_3>  (63)
GLN(189)A
 
>  <original SMILES>  (63)
COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
 
>  <ref_mols>  (63)
x0678_0
 
>  <ref_pdb>  (63)
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>  (64)
KEI-TRE-d5e2018a-58
 
>  <G-TOT>  (64)
-40.724
 
>  <RESIDUE_1>  (64)
GLY(143)A
 
>  <RESIDUE_2>  (64)
SER(144)A
 
>  <RESIDUE_3>  (64)
GLN(189)A
 
>  <original SMILES>  (64)
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
 
>  <ref_mols>  (64)
x0678_0
 
>  <ref_pdb>  (64)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-82
  THINK    52020    3D                        KEI-TRE-D5E2018A-82(57)
 
 49 51                        999 V2000
    5.8571   -1.5136   20.4408 C      0  0  0         999     1
    5.6546   -0.8949   21.7891 C      0  0  0         999     2
    4.6087    0.0224   21.9924 C      0  0  0         999     3
    4.4186    0.6049   23.2592 C      0  0  0         999     4
    5.2744    0.2704   24.3234 C      0  0  0         999     5
    6.3219   -0.6481   24.1210 C      0  0  0         999     6
    6.5115   -1.2312   22.8544 C      0  0  0         999     7
    7.6241   -2.2095   22.6398 C      0  0  0         999     8
    7.1585   -3.5346   22.9092 N      0  0  0         999     9
    7.2810   -4.0696   24.2297 C      0  0  0         999    10
    6.8778   -5.3906   24.4930 C      0  0  0         999    11
    6.9969   -5.9179   25.7921 C      0  0  0         999    12
    7.5192   -5.1245   26.8287 C      0  0  0         999    13
    7.6457   -5.6860   28.2107 C      0  0  0         999    14
    8.0593   -4.9921   29.1090 O      0  0  0         999    15
    7.2963   -6.9724   28.4539 N      0  0  0           3   331
    7.4171   -7.5087   29.7740 C      0  0  0         999    17
    7.1194   -8.8593   30.0187 C      0  0  0         999    18
    7.2475   -9.3353   31.3355 C      0  0  0         999    19
    7.6778   -8.4469   32.3421 C      0  0  0         999    20
    7.9695   -7.1471   32.1058 N      0  0  0         999    21
    7.8359   -6.6854   30.8393 C      0  0  0         999    22
    7.9230   -3.8017   26.5659 C      0  0  0         999    23
    7.8049   -3.2747   25.2667 C      0  0  0         999    24
    6.3377   -4.6371   21.4424 S      0  0  0         999    25
    5.1191   -5.7729   22.1633 C      0  0  0         999    26
    7.3635   -5.3978   20.7987 O      0  0  0           1   312
    5.6994   -3.7809   20.4912 O      0  0  0           1  1335
    6.7006   -2.1873   20.4732 H      0  0  0         999    29
    6.0461   -0.7367   19.7147 H      0  0  0         999    30
    4.9697   -2.0612   20.1594 H      0  0  0         999    31
    3.9689    0.2729   21.1984 H      0  0  0         999    32
    3.6371    1.2899   23.4098 H      0  0  0         999    33
    5.1323    0.7052   25.2687 H      0  0  0         999    34
    6.9619   -0.8978   24.9149 H      0  0  0         999    35
    8.4417   -1.9745   23.3051 H      0  0  0         999    36
    7.9642   -2.1488   21.6164 H      0  0  0         999    37
    6.4877   -5.9842   23.7197 H      0  0  0         999    38
    6.6956   -6.9047   25.9875 H      0  0  0         999    39
    6.9642   -7.5295   27.7324 H      0  0  0         999    40
    6.8103   -9.4944   29.2418 H      0  0  0         999    41
    7.0263  -10.3358   31.5651 H      0  0  0         999    42
    7.7766   -8.8116   33.3217 H      0  0  0         999    43
    8.0524   -5.6767   30.6437 H      0  0  0         999    44
    8.3126   -3.2083   27.3397 H      0  0  0         999    45
    8.1076   -2.2885   25.0707 H      0  0  0         999    46
    4.6688   -6.3730   21.3864 H      0  0  0         999    47
    5.6098   -6.4192   22.8761 H      0  0  0         999    48
    4.3516   -5.2029   22.6658 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 32  1  0
  4  5  1  0
  4 33  1  0
  5  6  2  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  8 36  1  0
  8 37  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 11 38  1  0
 12 13  1  0
 12 39  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 40  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 46  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END
>  <Name>  (65)
KEI-TRE-d5e2018a-82
 
>  <G-TOT>  (65)
-40.651
 
>  <RESIDUE_1>  (65)
HIS(41)A
 
>  <RESIDUE_2>  (65)
CYS(44)A
 
>  <RESIDUE_3>  (65)
GLY(143)A
 
>  <original SMILES>  (65)
Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O
 
>  <ref_mols>  (65)
x0678_0
 
>  <ref_pdb>  (65)
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>  (66)
KEI-TRE-d5e2018a-43
 
>  <G-TOT>  (66)
-40.62
 
>  <RESIDUE_1>  (66)
SER(144)A
 
>  <RESIDUE_2>  (66)
GLU(166)A
 
>  <RESIDUE_3>  (66)
GLN(189)A
 
>  <original SMILES>  (66)
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O
 
>  <ref_mols>  (66)
x0678_0
 
>  <ref_pdb>  (66)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-91
  THINK    52020    3D                        KEI-TRE-D5E2018A-91(53)
 
 46 48                        999 V2000
    7.0857   -1.2278   18.5061 C      0  0  0         999     1
    5.8119   -1.5968   19.7453 S      0  0  0         999     2
    6.2082   -2.7479   20.4956 O      0  0  0           1  1335
    4.5622   -1.8472   19.0967 O      0  0  0           1  1339
    5.6316   -0.0296   20.9909 N      0  0  0         999     5
    4.3701    0.2701   21.5941 C      0  0  0         999     6
    3.6169    1.2357   20.7332 C      0  0  0         999     7
    3.8283    1.2521   19.3433 C      0  0  0         999     8
    3.1208    2.1599   18.5336 C      0  0  0         999     9
    2.2016    3.0518   19.1134 C      0  0  0         999    10
    1.3055    4.2021   18.0869 Cl     0  0  0         999    11
    1.9894    3.0365   20.5051 C      0  0  0         999    12
    2.6960    2.1278   21.3145 C      0  0  0         999    13
    6.7641    0.7942   21.2804 C      0  0  0         999    14
    8.0133    0.4981   20.7068 C      0  0  0         999    15
    9.1286    1.3072   20.9916 C      0  0  0         999    16
    8.9954    2.4127   21.8500 C      0  0  0         999    17
   10.1823    3.2731   22.1526 C      0  0  0         999    18
   11.2618    2.9993   21.6847 O      0  0  0         999    19
   10.0455    4.3590   22.9514 N      0  0  0           1  1822
   11.1792    5.1810   23.2406 C      0  0  0         999    21
   12.4398    4.8584   22.7123 C      0  0  0         999    22
   13.5232    5.6951   23.0324 C      0  0  0         999    23
   13.2967    6.8193   23.8525 C      0  0  0         999    24
   12.0815    7.1332   24.3576 N      0  0  0         999    25
   11.0395    6.3214   24.0580 C      0  0  0         999    26
    7.7450    2.7097   22.4247 C      0  0  0         999    27
    6.6295    1.9013   22.1392 C      0  0  0         999    28
    6.8006   -0.3596   17.9305 H      0  0  0         999    29
    7.1983   -2.0744   17.8451 H      0  0  0         999    30
    8.0246   -1.0348   19.0040 H      0  0  0         999    31
    4.5333    0.7090   22.5674 H      0  0  0         999    32
    3.7973   -0.6392   21.7011 H      0  0  0         999    33
    4.5144    0.5865   18.9091 H      0  0  0         999    34
    3.2796    2.1711   17.4958 H      0  0  0         999    35
    1.3036    3.7027   20.9389 H      0  0  0         999    36
    2.5364    2.1154   22.3524 H      0  0  0         999    37
    8.1140   -0.3272   20.0657 H      0  0  0         999    38
   10.0609    1.0851   20.5627 H      0  0  0         999    39
    9.1786    4.5790   23.3272 H      0  0  0         999    40
   12.5693    4.0176   22.0967 H      0  0  0         999    41
   14.4851    5.4861   22.6668 H      0  0  0         999    42
   14.1097    7.4424   24.0824 H      0  0  0         999    43
   10.0922    6.5498   24.4496 H      0  0  0         999    44
    7.6448    3.5347   23.0665 H      0  0  0         999    45
    5.6967    2.1239   22.5668 H      0  0  0         999    46
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 11  1  0
 12 13  1  0
 12 36  1  0
 13 37  1  0
 14 15  1  0
 14 28  2  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 18  1  0
 17 27  2  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
 27 28  1  0
 27 45  1  0
 28 46  1  0
M  END
>  <Name>  (67)
KEI-TRE-d5e2018a-91
 
>  <G-TOT>  (67)
-40.372
 
>  <RESIDUE_1>  (67)
GLY(143)A
 
>  <RESIDUE_2>  (67)
SER(144)A
 
>  <RESIDUE_3>  (67)
GLN(189)A
 
>  <original SMILES>  (67)
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1
 
>  <ref_mols>  (67)
x0678_0
 
>  <ref_pdb>  (67)
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>  (68)
KEI-TRE-d5e2018a-94
 
>  <G-TOT>  (68)
-40.319
 
>  <RESIDUE_1>  (68)
SER(144)A
 
>  <RESIDUE_2>  (68)
GLU(166)A
 
>  <RESIDUE_3>  (68)
GLN(189)A
 
>  <original SMILES>  (68)
O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
 
>  <ref_mols>  (68)
x0678_0
 
>  <ref_pdb>  (68)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-44
  THINK    52020    3D                        KEI-TRE-D5E2018A-44(18)
 
 36 37                        999 V2000
    5.1588   -5.7092   22.1501 C      0  0  0         999     1
    6.3067   -4.9515   22.5411 N      0  0  0           1  1309
    7.3960   -4.9079   21.7365 C      0  0  0         999     3
    7.4019   -5.5075   20.6879 O      0  0  0           1   312
    8.5922   -4.1114   22.1560 C      0  0  0         999     5
    8.4888   -2.7958   21.6679 O      0  0  0         999     6
    9.1587   -1.9629   22.5828 C      0  0  0         999     7
    9.7731   -2.5171   23.7196 C      0  0  0         999     8
   10.4423   -1.6844   24.6352 C      0  0  0         999     9
   10.4977   -0.2970   24.4148 C      0  0  0         999    10
    9.8829    0.2589   23.2770 C      0  0  0         999    11
    9.2145   -0.5739   22.3608 C      0  0  0         999    12
    8.5625    0.0172   21.1498 C      0  0  0         999    13
    8.6065    1.2096   20.9615 O      0  0  0         999  1621
    7.9231   -0.7854   20.2648 N      0  0  0         999    15
    7.3003   -0.2207   19.1080 C      0  0  0         999    16
    7.3591    1.1633   18.8775 C      0  0  0         999    17
    6.7247    1.6688   17.7292 C      0  0  0         999    18
    6.0733    0.7705   16.8596 C      0  0  0         999    19
    6.0205   -0.5635   17.0786 N      0  0  0           1  1344
    6.6226   -1.0497   18.1905 C      0  0  0         999    21
    4.3943   -5.6284   22.9087 H      0  0  0         999    22
    4.7778   -5.3263   21.2148 H      0  0  0         999    23
    5.4364   -6.7458   22.0280 H      0  0  0         999    24
    6.3056   -4.4687   23.3825 H      0  0  0         999    25
    9.4855   -4.5712   21.7599 H      0  0  0         999    26
    8.6482   -4.0901   23.2343 H      0  0  0         999    27
    9.7324   -3.5531   23.8853 H      0  0  0         999    28
   10.9008   -2.0995   25.4838 H      0  0  0         999    29
   10.9972    0.3242   25.0984 H      0  0  0         999    30
    9.9231    1.2950   23.1120 H      0  0  0         999    31
    7.8878   -1.7429   20.4160 H      0  0  0         999    32
    7.8618    1.8014   19.5429 H      0  0  0         999    33
    6.7358    2.6982   17.5228 H      0  0  0         999    34
    5.6067    1.1552   16.0011 H      0  0  0         999    35
    6.5831   -2.0824   18.3760 H      0  0  0         999    36
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2 25  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 26  1  0
  5 27  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 28  1  0
  9 10  1  0
  9 29  1  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 32  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 33  1  0
 18 19  1  0
 18 34  1  0
 19 20  2  0
 19 35  1  0
 20 21  1  0
 21 36  1  0
M  END
>  <Name>  (69)
KEI-TRE-d5e2018a-44
 
>  <G-TOT>  (69)
-40.226
 
>  <RESIDUE_1>  (69)
HIS(41)A
 
>  <RESIDUE_2>  (69)
ASN(142)A
 
>  <RESIDUE_3>  (69)
SER(144)A
 
>  <original SMILES>  (69)
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1
 
>  <ref_mols>  (69)
x0678_0
 
>  <ref_pdb>  (69)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-55
  THINK    52020    3D                        KEI-TRE-D5E2018A-55(2)
 
 42 43                        999 V2000
    6.9637    3.5363   24.5417 C      0  0  0         999     1
    6.6715    2.9166   23.1815 C      0  0  0         999     2
    7.9644    2.4236   22.5452 C      0  1  0         999     3
    7.6681    1.8126   21.2111 C      0  0  0         999     4
    8.3670    0.9242   20.7850 O      0  0  0           1  1621
    6.6159    2.2559   20.4814 N      0  0  0         999     6
    6.3329    1.6722   19.2071 C      0  0  0         999     7
    5.2480    2.1327   18.4435 C      0  0  0         999     8
    5.0086    1.5205   17.2006 C      0  0  0         999     9
    5.8683    0.4884   16.7727 C      0  0  0         999    10
    6.9165    0.0478   17.5058 N      0  0  0           1  1344
    7.1412    0.6302   18.7081 C      0  0  0         999    12
    8.5671    1.4427   23.3934 N      0  0  0         999    13
    9.9897    1.2970   23.4006 C      0  0  0         999    14
   10.7842    2.1146   22.5779 C      0  0  0         999    15
   12.1839    1.9715   22.5834 C      0  0  0         999    16
   12.7900    1.0107   23.4116 C      0  0  0         999    17
   14.1629    0.8706   23.4166 F      0  0  0         999    18
   11.9954    0.1914   24.2356 C      0  0  0         999    19
   10.5958    0.3352   24.2309 C      0  0  0         999    20
    7.4237    0.2779   24.5663 S      0  0  0         999    21
    8.2398   -1.3284   24.7853 C      0  0  0         999    22
    7.2725    0.9041   25.8430 O      0  0  0           1  1823
    6.1409    0.0919   23.9623 O      0  0  0         999    24
    6.0468    3.8859   24.9929 H      0  0  0         999    25
    7.4183    2.7954   25.1825 H      0  0  0         999    26
    7.6418    4.3677   24.4183 H      0  0  0         999    27
    5.9934    2.0852   23.3049 H      0  0  0         999    28
    6.2168    3.6576   22.5407 H      0  0  0         999    29
    8.6424    3.2546   22.4177 H      0  0  0         999    30
    6.0547    2.9693   20.8235 H      0  0  0         999    31
    4.6341    2.9107   18.7903 H      0  0  0         999    32
    4.2030    1.8270   16.6011 H      0  0  0         999    33
    5.6863    0.0402   15.8408 H      0  0  0         999    34
    7.9473    0.2929   19.2903 H      0  0  0         999    35
   10.3326    2.8327   21.9590 H      0  0  0         999    36
   12.7761    2.5829   21.9686 H      0  0  0         999    37
   12.4473   -0.5270   24.8539 H      0  0  0         999    38
   10.0033   -0.2749   24.8467 H      0  0  0         999    39
    7.6366   -1.9664   25.4142 H      0  0  0         999    40
    9.2049   -1.1798   25.2467 H      0  0  0         999    41
    8.3720   -1.7973   23.8215 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 19  2  0
 17 18  1  0
 19 20  1  0
 19 38  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>  (70)
KEI-TRE-d5e2018a-55
 
>  <G-TOT>  (70)
-40.121
 
>  <RESIDUE_1>  (70)
SER(144)A
 
>  <RESIDUE_2>  (70)
GLU(166)A
 
>  <RESIDUE_3>  (70)
GLN(189)A
 
>  <original SMILES>  (70)
CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O
 
>  <ref_mols>  (70)
x0678_0
 
>  <ref_pdb>  (70)
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>  (71)
KEI-TRE-d5e2018a-95
 
>  <G-TOT>  (71)
-39.855
 
>  <RESIDUE_1>  (71)
SER(144)A
 
>  <RESIDUE_2>  (71)
GLU(166)A
 
>  <RESIDUE_3>  (71)
GLN(189)A
 
>  <original SMILES>  (71)
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1
 
>  <ref_mols>  (71)
x0678_0
 
>  <ref_pdb>  (71)
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>  (72)
KEI-TRE-d5e2018a-99
 
>  <G-TOT>  (72)
-39.711
 
>  <RESIDUE_1>  (72)
SER(144)A
 
>  <RESIDUE_2>  (72)
GLU(166)A
 
>  <RESIDUE_3>  (72)
GLN(189)A
 
>  <original SMILES>  (72)
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
 
>  <ref_mols>  (72)
x0678_0
 
>  <ref_pdb>  (72)
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>  (73)
KEI-TRE-d5e2018a-96
 
>  <G-TOT>  (73)
-39.701
 
>  <RESIDUE_1>  (73)
GLY(143)A
 
>  <RESIDUE_2>  (73)
GLU(166)A
 
>  <RESIDUE_3>  (73)
GLN(189)A
 
>  <original SMILES>  (73)
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1
 
>  <ref_mols>  (73)
x0678_0
 
>  <ref_pdb>  (73)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-35
  THINK    52020    3D                        KEI-TRE-D5E2018A-35(7)
 
 43 46                        999 V2000
    8.2012    5.9273   22.8430 C      0  0  0         999     1
    7.1243    4.8876   22.8282 C      0  0  0         999     2
    7.4848    3.5973   22.6880 C      0  0  0         999     3
    8.9412    3.2782   22.5529 C      0  0  0         999     4
    9.2982    2.1320   22.4191 O      0  0  0         999     5
    9.8587    4.2749   22.5805 N      0  0  0           1  1822
   11.2498    3.9700   22.4515 C      0  0  0         999     7
   11.6707    2.6392   22.2958 C      0  0  0         999     8
   13.0499    2.3925   22.1802 C      0  0  0         999     9
   13.9423    3.4834   22.2126 C      0  0  0         999    10
   13.5369    4.7659   22.3576 N      0  0  0         999    11
   12.2089    5.0031   22.4798 C      0  0  0         999    12
    6.4984    2.4581   22.6602 C      0  1  0         999    13
    6.6551    1.7059   21.3754 C      0  0  0         999    14
    5.8836    2.0604   20.2548 C      0  0  0         999    15
    6.0292    1.3535   19.0470 C      0  0  0         999    16
    6.9465    0.2916   18.9590 C      0  0  0         999    17
    7.0941   -0.4265   17.7313 N      3  0  0         999    18
    7.9750   -1.4461   17.6473 O      0  0  0         999    19
    6.3526   -0.0849   16.6561 O      5  0  0           1  1344
    7.7193   -0.0641   20.0805 C      0  0  0         999    21
    7.5744    0.6434   21.2880 C      0  0  0         999    22
    5.0695    2.9119   22.7939 N      0  0  0         999    23
    3.9300    2.1034   22.7915 N      0  0  0         999    24
    2.8263    2.9415   22.9442 C      0  0  0         999    25
    3.3058    4.2938   23.0369 N      0  0  0         999    26
    4.6966    4.2510   22.9383 C      0  0  0         999    27
    5.6943    5.3390   22.9709 N      0  0  0           3  1628
    7.7617    6.9067   22.9613 H      0  0  0         999    29
    8.7483    5.8900   21.9126 H      0  0  0         999    30
    8.8755    5.7345   23.6643 H      0  0  0         999    31
    9.5719    5.1953   22.6880 H      0  0  0         999    32
   10.9762    1.8523   22.2666 H      0  0  0         999    33
   13.4093    1.4119   22.0715 H      0  0  0         999    34
   14.9704    3.2913   22.1198 H      0  0  0         999    35
   11.8814    5.9936   22.5999 H      0  0  0         999    36
    6.7236    1.7899   23.4781 H      0  0  0         999    37
    5.1982    2.8533   20.3193 H      0  0  0         999    38
    5.4525    1.6193   18.2108 H      0  0  0         999    39
    8.4040   -0.8575   20.0159 H      0  0  0         999    40
    8.1521    0.3789   22.1240 H      0  0  0         999    41
    1.8218    2.6384   22.9845 H      0  0  0         999    42
    5.4482    6.2713   23.0759 H      0  0  0         999    43
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 13  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 32  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  2  0
 10 35  1  0
 11 12  1  0
 12 36  1  0
 13 14  1  0
 13 23  1  0
 13 37  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 21  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 21 40  1  0
 22 41  1  0
 23 27  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 42  1  0
 26 27  2  0
 27 28  1  0
 28 43  1  0
M  CHG  2  18   1  20  -1
M  END
>  <Name>  (74)
KEI-TRE-d5e2018a-35
 
>  <G-TOT>  (74)
-39.683
 
>  <RESIDUE_1>  (74)
SER(144)A
 
>  <RESIDUE_2>  (74)
GLU(166)A
 
>  <RESIDUE_3>  (74)
GLN(189)A
 
>  <original SMILES>  (74)
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
 
>  <ref_mols>  (74)
x0678_0
 
>  <ref_pdb>  (74)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-100
  THINK    52020    3D                        KEI-TRE-D5E2018A-100(29)
 
 49 51                        999 V2000
    1.3988    3.9815   18.2658 C      0  0  0         999     1
    2.1662    3.0194   19.1184 C      0  0  0         999     2
    1.9611    2.9933   20.5090 C      0  0  0         999     3
    2.6829    2.0899   21.3108 C      0  0  0         999     4
    3.6103    1.2120   20.7223 C      0  0  0         999     5
    4.3783    0.2514   21.5761 C      0  0  0         999     6
    5.6383   -0.0353   20.9637 N      0  0  0         999     7
    6.7683    0.7909   21.2564 C      0  0  0         999     8
    8.0182    0.5023   20.6809 C      0  0  0         999     9
    9.1308    1.3139   20.9690 C      0  0  0         999    10
    8.9943    2.4149   21.8326 C      0  0  0         999    11
   10.1785    3.2781   22.1386 C      0  0  0         999    12
   11.2596    3.0085   21.6717 O      0  0  0         999    13
   10.0376    4.3622   22.9394 N      0  0  0           1  1822
   11.1688    5.1868   23.2317 C      0  0  0         999    15
   11.0256    6.3200   24.0490 C      0  0  0         999    16
   12.1673    7.1013   24.3001 C      0  0  0         999    17
   13.3984    6.7094   23.7359 C      0  0  0         999    18
   13.5378    5.6150   22.9526 N      0  0  0         999    19
   12.4359    4.8680   22.7016 C      0  0  0         999    20
    7.7432    2.7048   22.4093 C      0  0  0         999    21
    6.6304    1.8937   22.1206 C      0  0  0         999    22
    5.8203   -1.5887   19.7009 S      0  0  0         999    23
    7.0814   -1.1974   18.4555 C      0  0  0         999    24
    6.2312   -2.7442   20.4363 O      0  0  0           1  1335
    4.5673   -1.8419   19.0598 O      0  0  0           1  1339
    3.8163    1.2374   19.3300 C      0  0  0         999    27
    3.0938    2.1401   18.5280 C      0  0  0         999    28
    1.6853    3.8591   17.2316 H      0  0  0         999    29
    1.6156    4.9916   18.5808 H      0  0  0         999    30
    0.3409    3.7909   18.3712 H      0  0  0         999    31
    1.2688    3.6484   20.9497 H      0  0  0         999    32
    2.5289    2.0714   22.3494 H      0  0  0         999    33
    4.5439    0.6896   22.5492 H      0  0  0         999    34
    3.8145   -0.6634   21.6847 H      0  0  0         999    35
    8.1214   -0.3197   20.0358 H      0  0  0         999    36
   10.0639    1.0972   20.5385 H      0  0  0         999    37
    9.1696    4.5788   23.3143 H      0  0  0         999    38
   10.0940    6.5762   24.4600 H      0  0  0         999    39
   12.1040    7.9622   24.8979 H      0  0  0         999    40
   14.2476    7.2949   23.9329 H      0  0  0         999    41
   12.5289    4.0199   22.0896 H      0  0  0         999    42
    7.6406    3.5264   23.0551 H      0  0  0         999    43
    5.6969    2.1110   22.5497 H      0  0  0         999    44
    7.1909   -2.0236   17.7685 H      0  0  0         999    45
    8.0253   -1.0130   18.9472 H      0  0  0         999    46
    6.7836   -0.3146   17.9092 H      0  0  0         999    47
    4.5092    0.5826   18.8898 H      0  0  0         999    48
    3.2465    2.1579   17.4894 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 28  2  0
  3  4  2  0
  3 32  1  0
  4  5  1  0
  4 33  1  0
  5  6  1  0
  5 27  2  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  1  0
  7 23  1  0
  8  9  1  0
  8 22  2  0
  9 10  2  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 11 12  1  0
 11 21  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 38  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 44  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 28  1  0
 27 48  1  0
 28 49  1  0
M  END
>  <Name>  (75)
KEI-TRE-d5e2018a-100
 
>  <G-TOT>  (75)
-39.674
 
>  <RESIDUE_1>  (75)
GLY(143)A
 
>  <RESIDUE_2>  (75)
SER(144)A
 
>  <RESIDUE_3>  (75)
GLN(189)A
 
>  <original SMILES>  (75)
Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1
 
>  <ref_mols>  (75)
x0678_0
 
>  <ref_pdb>  (75)
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>  (76)
KEI-TRE-d5e2018a-33
 
>  <G-TOT>  (76)
-39.67
 
>  <RESIDUE_1>  (76)
GLY(143)A
 
>  <RESIDUE_2>  (76)
GLU(166)A
 
>  <RESIDUE_3>  (76)
GLN(189)A
 
>  <original SMILES>  (76)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC
 
>  <ref_mols>  (76)
x0678_0
 
>  <ref_pdb>  (76)
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>  (77)
KEI-TRE-d5e2018a-36
 
>  <G-TOT>  (77)
-39.596
 
>  <RESIDUE_1>  (77)
GLY(143)A
 
>  <RESIDUE_2>  (77)
SER(144)A
 
>  <RESIDUE_3>  (77)
GLU(166)A
 
>  <original SMILES>  (77)
O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (77)
x0678_0
 
>  <ref_pdb>  (77)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-69
  THINK    52020    3D                        KEI-TRE-D5E2018A-69(4)
 
 45 46                        999 V2000
    8.9268   -6.3531   23.9814 C      0  0  0         999     1
    8.5085   -5.5052   25.1756 C      0  0  0         999     2
    8.4556   -4.0632   24.7758 C      0  0  0         999     3
    9.3106   -3.5804   23.7689 C      0  0  0         999     4
    9.2619   -2.2248   23.3935 C      0  0  0         999     5
    8.3593   -1.3512   24.0247 C      0  0  0         999     6
    8.3105    0.0264   23.6429 N      0  0  0         999     7
    9.1772    0.5151   22.6153 C      0  2  0         999     8
   10.4657   -0.2969   22.6023 C      0  0  0         999     9
    8.4957    0.3871   21.2883 C      0  0  0         999    10
    8.7537    1.1745   20.4087 O      0  0  0           1  1621
    7.5971   -0.6044   21.0750 N      0  0  0         999    12
    6.9496   -0.7219   19.8052 C      0  0  0         999    13
    6.0175   -1.7480   19.5787 C      0  0  0         999    14
    5.4142   -1.8239   18.3110 C      0  0  0         999    15
    5.7586   -0.8669   17.3343 C      0  0  0         999    16
    6.6531    0.1247   17.5539 N      0  0  0           1  1344
    7.2424    0.1917   18.7717 C      0  0  0         999    18
    7.0239    1.2761   24.5509 S      0  0  0         999    19
    7.7326    2.9474   24.5715 C      0  0  0         999    20
    5.7962    1.2971   23.8180 O      0  0  0         999  1823
    6.7825    0.8349   25.8898 O      0  0  0           1  1823
    7.5031   -1.8335   25.0332 C      0  0  0         999    23
    7.5508   -3.1894   25.4077 C      0  0  0         999    24
    8.9674   -7.3951   24.2638 H      0  0  0         999    25
    8.2103   -6.2259   23.1830 H      0  0  0         999    26
    9.9020   -6.0362   23.6409 H      0  0  0         999    27
    7.5323   -5.8201   25.5146 H      0  0  0         999    28
    9.2247   -5.6308   25.9746 H      0  0  0         999    29
    9.9853   -4.2321   23.2967 H      0  0  0         999    30
    9.9007   -1.8656   22.6414 H      0  0  0         999    31
    9.4081    1.5536   22.8028 H      0  0  0         999    32
   10.9657   -0.2118   23.5560 H      0  0  0         999    33
   10.2333   -1.3347   22.4116 H      0  0  0         999    34
   11.1152    0.0739   21.8233 H      0  0  0         999    35
    7.3929   -1.2349   21.7839 H      0  0  0         999    36
    5.7783   -2.4379   20.3334 H      0  0  0         999    37
    4.7187   -2.5805   18.0952 H      0  0  0         999    38
    5.2998   -0.9268   16.3922 H      0  0  0         999    39
    7.9435    0.9525   18.9529 H      0  0  0         999    40
    7.0513    3.6311   25.0569 H      0  0  0         999    41
    7.9065    3.2753   23.5571 H      0  0  0         999    42
    8.6692    2.9327   25.1090 H      0  0  0         999    43
    6.8289   -1.1817   25.5056 H      0  0  0         999    44
    6.9112   -3.5493   26.1590 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 24  2  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6 23  2  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 36  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 18 40  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 24  1  0
 23 44  1  0
 24 45  1  0
M  END
>  <Name>  (78)
KEI-TRE-d5e2018a-69
 
>  <G-TOT>  (78)
-39.593
 
>  <RESIDUE_1>  (78)
SER(144)A
 
>  <RESIDUE_2>  (78)
GLU(166)A
 
>  <RESIDUE_3>  (78)
GLN(189)A
 
>  <original SMILES>  (78)
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1
 
>  <ref_mols>  (78)
x0678_0
 
>  <ref_pdb>  (78)
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>  (79)
KEI-TRE-d5e2018a-90
 
>  <G-TOT>  (79)
-39.439
 
>  <RESIDUE_1>  (79)
HIS(41)A
 
>  <RESIDUE_2>  (79)
GLU(166)A
 
>  <RESIDUE_3>  (79)
GLN(189)A
 
>  <original SMILES>  (79)
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
 
>  <ref_mols>  (79)
x0678_0
 
>  <ref_pdb>  (79)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-92
  THINK    52020    3D                        KEI-TRE-D5E2018A-92(24)
 
 46 47                        999 V2000
    4.9297    0.1669   17.3266 C      0  0  0         999     1
    6.2519   -0.2955   17.4745 O      0  0  0           1  1344
    6.5880   -0.1570   18.8358 C      0  0  0         999     3
    5.6484    0.3650   19.7439 C      0  0  0         999     4
    5.9837    0.5051   21.1047 C      0  0  0         999     5
    7.2594    0.1221   21.5598 C      0  0  0         999     6
    7.6006    0.2645   22.9422 N      0  0  0         999     7
    8.9014   -0.1187   23.4019 C      0  0  0         999     8
    9.8502    1.0713   23.3025 C      0  0  0         999     9
    9.9543    1.5327   21.8548 C      0  0  0         999    10
   10.8937    2.6948   21.7553 C      0  0  0         999    11
   11.5306    2.8612   20.7402 O      0  0  0         999    12
   11.0307    3.5511   22.7972 N      0  0  0           1  1624
   11.9305    4.6585   22.6974 C      0  0  0         999    14
   12.0738    5.5544   23.7700 C      0  0  0         999    15
   12.9636    6.6307   23.6170 C      0  0  0         999    16
   13.6779    6.7552   22.4062 C      0  0  0         999    17
   13.5422    5.8897   21.3744 N      0  0  0         999    18
   12.6769    4.8585   21.5181 C      0  0  0         999    19
    6.2534    1.0013   24.2394 S      0  0  0         999    20
    4.5803    0.5741   23.6683 C      0  0  0         999    21
    6.4729    0.4150   25.5276 O      0  0  0           1  1823
    6.3883    2.4247   24.3246 O      0  0  0         999  1823
    8.2018   -0.4009   20.6505 C      0  0  0         999    24
    7.8650   -0.5420   19.2895 C      0  0  0         999    25
    4.6220    0.0808   16.2945 H      0  0  0         999    26
    4.2713   -0.4253   17.9487 H      0  0  0         999    27
    4.8762    1.2037   17.6327 H      0  0  0         999    28
    4.6944    0.6515   19.4060 H      0  0  0         999    29
    5.2814    0.8949   21.7821 H      0  0  0         999    30
    8.8374   -0.4418   24.4318 H      0  0  0         999    31
    9.2751   -0.9293   22.7917 H      0  0  0         999    32
   10.8300    0.7787   23.6566 H      0  0  0         999    33
    9.4754    1.8805   23.9134 H      0  0  0         999    34
   10.3215    0.7204   21.2438 H      0  0  0         999    35
    8.9755    1.8326   21.5030 H      0  0  0         999    36
   10.5194    3.4139   23.6104 H      0  0  0         999    37
   11.5324    5.4235   24.6618 H      0  0  0         999    38
   13.0947    7.3302   24.3903 H      0  0  0         999    39
   14.3452    7.5588   22.3013 H      0  0  0         999    40
   12.5584    4.1828   20.7218 H      0  0  0         999    41
    3.8444    0.9639   24.3584 H      0  0  0         999    42
    4.4849   -0.5009   23.6130 H      0  0  0         999    43
    4.4162    1.0008   22.6884 H      0  0  0         999    44
    9.1549   -0.6870   20.9887 H      0  0  0         999    45
    8.5674   -0.9335   18.6128 H      0  0  0         999    46
  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 24  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 33  1  0
  9 34  1  0
 10 11  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 25  1  0
 24 45  1  0
 25 46  1  0
M  END
>  <Name>  (80)
KEI-TRE-d5e2018a-92
 
>  <G-TOT>  (80)
-39.138
 
>  <RESIDUE_1>  (80)
SER(144)A
 
>  <RESIDUE_2>  (80)
GLU(166)A
 
>  <RESIDUE_3>  (80)
GLN(189)A
 
>  <original SMILES>  (80)
COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1
 
>  <ref_mols>  (80)
x0678_0
 
>  <ref_pdb>  (80)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-5
  THINK    52020    3D                        KEI-TRE-D5E2018A-5(9)
 
 51 55                        999 V2000
    6.7614   -4.7773   22.6465 C      0  0  0         999     1
    6.8656   -3.7340   23.7150 C      0  0  0         999     2
    6.6299   -2.4509   23.3794 C      0  0  0         999     3
    6.2797   -2.1424   21.9570 C      0  0  0         999     4
    6.2137   -3.0339   21.1445 O      0  0  0           1  1335
    6.0367   -0.8635   21.5810 N      0  0  0         999  1309
    5.7022   -0.5690   20.2222 C      0  0  0         999     7
    5.4483    0.7545   19.8273 C      0  0  0         999     8
    5.1169    0.9896   18.4813 C      0  0  0         999     9
    5.0665   -0.1025   17.5913 C      0  0  0         999    10
    5.3158   -1.3771   17.9703 N      0  0  0         999    11
    5.6248   -1.6054   19.2693 C      0  0  0         999    12
    6.7004   -1.3097   24.3613 C      0  1  0         999    13
    7.7053   -0.3103   23.8794 C      0  0  0         999    14
    8.4159    0.4742   24.8048 C      0  0  0         999    15
    9.3599    1.4146   24.3531 C      0  0  0         999    16
    9.5940    1.5713   22.9756 C      0  0  0         999    17
    8.9126    0.8190   22.0869 C      0  0  0         999    18
    7.9397   -0.1548   22.5001 C      0  0  0         999    19
    9.3017    1.1331   20.6608 O      0  0  0           1  1621
   10.3809    2.2426   20.7832 C      0  0  0         999    21
   10.5595    2.5203   22.3002 O      0  0  0         999  1335
    7.0719   -1.7502   25.7519 C      0  0  0         999    23
    7.3081   -3.0320   26.0856 C      0  0  0         999    24
    7.7277   -3.4801   27.4564 C      0  0  0         999    25
    7.5361   -2.4061   28.5455 C      0  0  0         999    26
    7.7971   -0.9664   28.0630 C      0  0  0         999    27
    7.1013   -0.6105   26.7334 C      0  0  0         999    28
    6.6266    0.4761   26.5029 O      0  0  0           1  1823
    7.2286   -4.1740   25.1091 N      0  0  0         999  1628
    6.9760   -5.7501   23.0636 H      0  0  0         999    31
    7.4710   -4.5591   21.8621 H      0  0  0         999    32
    5.7617   -4.7742   22.2377 H      0  0  0         999    33
    6.0897   -0.1478   22.2335 H      0  0  0         999    34
    5.5043    1.5447   20.5164 H      0  0  0         999    35
    4.9103    1.9625   18.1446 H      0  0  0         999    36
    4.8240    0.0820   16.5865 H      0  0  0         999    37
    5.8138   -2.5910   19.5781 H      0  0  0         999    38
    5.7330   -0.8313   24.4005 H      0  0  0         999    39
    8.2419    0.3581   25.8338 H      0  0  0         999    40
    9.8900    1.9999   25.0452 H      0  0  0         999    41
    7.4195   -0.7328   21.7945 H      0  0  0         999    42
   10.0377    3.1389   20.2880 H      0  0  0         999    43
   11.3126    1.9087   20.3509 H      0  0  0         999    44
    7.1639   -4.3606   27.7271 H      0  0  0         999    45
    8.7741   -3.7448   27.4213 H      0  0  0         999    46
    8.1941   -2.6240   29.3737 H      0  0  0         999    47
    6.5175   -2.4634   28.9000 H      0  0  0         999    48
    7.4712   -0.2753   28.8262 H      0  0  0         999    49
    8.8618   -0.8436   27.9295 H      0  0  0         999    50
    7.3940   -5.0983   25.3524 H      0  0  0         999    51
  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 19  2  0
 15 16  2  0
 15 40  1  0
 16 17  1  0
 16 41  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 19 42  1  0
 20 21  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 45  1  0
 25 46  1  0
 26 27  1  0
 26 47  1  0
 26 48  1  0
 27 28  1  0
 27 49  1  0
 27 50  1  0
 28 29  2  0
 30 51  1  0
M  END
>  <Name>  (81)
KEI-TRE-d5e2018a-5
 
>  <G-TOT>  (81)
-38.969
 
>  <RESIDUE_1>  (81)
GLY(143)A
 
>  <RESIDUE_2>  (81)
GLU(166)A
 
>  <RESIDUE_3>  (81)
GLN(189)A
 
>  <original SMILES>  (81)
CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
 
>  <ref_mols>  (81)
x0678_0
 
>  <ref_pdb>  (81)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-70
  THINK    52020    3D                        KEI-TRE-D5E2018A-70(5)
 
 43 45                        999 V2000
    4.2853   -4.5934   25.2991 C      0  0  0         999     1
    4.0106   -5.4366   24.0930 C      0  0  0         999     2
    2.8170   -6.1750   24.0076 C      0  0  0         999     3
    2.5589   -6.9685   22.8746 C      0  0  0         999     4
    3.4943   -7.0243   21.8263 C      0  0  0         999     5
    4.6895   -6.2854   21.9109 C      0  0  0         999     6
    4.9472   -5.4912   23.0434 C      0  0  0         999     7
    6.1606   -4.7391   23.1282 N      0  0  0           1  1309
    6.5170   -3.5839   24.7340 S      0  0  0         999     9
    5.2703   -3.1555   25.2885 O      0  0  0         999    10
    7.2530   -4.3249   25.7109 O      0  0  0         999    11
    7.4702   -2.1275   24.2197 C      0  0  0         999    12
    7.2828   -1.5819   22.9375 C      0  0  0         999    13
    8.0218   -0.4535   22.5371 C      0  0  0         999    14
    7.8209    0.1261   21.1714 C      0  0  0         999    15
    8.4595    1.0914   20.8249 O      0  0  0           1  1621
    6.9227   -0.4318   20.3241 N      0  0  0         999    17
    6.7307    0.1218   19.0195 C      0  0  0         999    18
    7.4579    1.2541   18.6180 C      0  0  0         999    19
    7.2269    1.7632   17.3278 C      0  0  0         999    20
    6.2928    1.1129   16.4958 C      0  0  0         999    21
    5.5958    0.0192   16.8807 N      0  0  0           1  1344
    5.8101   -0.4654   18.1274 C      0  0  0         999    23
    8.9487    0.1302   23.4185 C      0  0  0         999    24
    9.1372   -0.4154   24.7024 C      0  0  0         999    25
    8.3974   -1.5432   25.1033 C      0  0  0         999    26
    8.6345   -2.2325   26.7305 Cl     0  0  0         999    27
    5.2414   -4.1030   25.1896 H      0  0  0         999    28
    4.3023   -5.2202   26.1786 H      0  0  0         999    29
    3.5090   -3.8496   25.4024 H      0  0  0         999    30
    2.1178   -6.1341   24.7899 H      0  0  0         999    31
    1.6672   -7.5193   22.8121 H      0  0  0         999    32
    3.3013   -7.6164   20.9810 H      0  0  0         999    33
    5.3890   -6.3270   21.1287 H      0  0  0         999    34
    6.8119   -4.7867   22.4110 H      0  0  0         999    35
    6.5908   -2.0168   22.2783 H      0  0  0         999    36
    6.4099   -1.2069   20.6023 H      0  0  0         999    37
    8.1529    1.7069   19.2616 H      0  0  0         999    38
    7.7418    2.6136   16.9896 H      0  0  0         999    39
    6.1303    1.4959   15.5318 H      0  0  0         999    40
    5.2705   -1.3098   18.4412 H      0  0  0         999    41
    9.5001    0.9723   23.1193 H      0  0  0         999    42
    9.8298    0.0195   25.3611 H      0  0  0         999    43
  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
M  END
>  <Name>  (82)
KEI-TRE-d5e2018a-70
 
>  <G-TOT>  (82)
-38.955
 
>  <RESIDUE_1>  (82)
ASN(142)A
 
>  <RESIDUE_2>  (82)
SER(144)A
 
>  <RESIDUE_3>  (82)
GLU(166)A
 
>  <original SMILES>  (82)
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl
 
>  <ref_mols>  (82)
x0678_0
 
>  <ref_pdb>  (82)
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>  (83)
KEI-TRE-d5e2018a-81
 
>  <G-TOT>  (83)
-38.225
 
>  <RESIDUE_1>  (83)
SER(144)A
 
>  <RESIDUE_2>  (83)
GLU(166)A
 
>  <RESIDUE_3>  (83)
GLN(189)A
 
>  <original SMILES>  (83)
CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O
 
>  <ref_mols>  (83)
x0678_0
 
>  <ref_pdb>  (83)
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>  (84)
KEI-TRE-d5e2018a-97
 
>  <G-TOT>  (84)
-38.176
 
>  <RESIDUE_1>  (84)
HIS(41)A
 
>  <RESIDUE_2>  (84)
GLU(166)A
 
>  <RESIDUE_3>  (84)
GLN(189)A
 
>  <original SMILES>  (84)
CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
 
>  <ref_mols>  (84)
x0678_0
 
>  <ref_pdb>  (84)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-53
  THINK    52020    3D                        KEI-TRE-D5E2018A-53(3)
 
 45 47                        999 V2000
    3.8049    4.6639   21.8584 C      0  0  0         999     1
    3.0365    3.9623   20.9112 O      0  0  0         999     2
    3.9056    3.0696   20.2575 C      0  0  0         999     3
    3.4166    2.2265   19.2443 C      0  0  0         999     4
    4.2852    1.3329   18.5910 C      0  0  0         999     5
    5.6434    1.2818   18.9504 C      0  0  0         999     6
    6.7634    0.1290   18.1073 S      0  0  0         999     7
    6.2967   -0.0835   16.7724 O      0  0  0           1  1344
    8.0740    0.6993   18.0598 O      0  0  0         999     9
    6.8066   -1.3002   18.9166 N      0  0  0         999    10
    7.2907   -1.0613   20.3409 C      0  0  0         999    11
    7.3011   -2.3732   21.1143 C      0  0  0         999    12
    5.8969   -2.9612   21.1616 O      0  0  0           1  1335
    5.3947   -3.2246   19.7483 C      0  0  0         999    14
    5.3595   -1.9237   18.9570 C      0  0  0         999    15
    6.1341    2.1257   19.9649 C      0  0  0         999    16
    5.2657    3.0199   20.6175 C      0  0  0         999    17
    5.7881    3.9185   21.6947 C      0  0  0         999    18
    5.0422    4.6849   22.2564 O      0  0  0           3  1628
    7.0976    3.8721   22.0399 N      0  0  0         999    20
    7.5966    4.7304   23.0689 C      0  0  0         999    21
    6.7370    5.6330   23.7159 C      0  0  0         999    22
    7.2789    6.4594   24.7157 C      0  0  0         999    23
    8.6475    6.3386   25.0319 C      0  0  0         999    24
    9.4749    5.4657   24.4124 N      0  0  0         999    25
    8.9556    4.6767   23.4415 C      0  0  0         999    26
    3.1817    5.3667   22.3913 H      0  0  0         999    27
    4.2358    3.9641   22.5592 H      0  0  0         999    28
    4.5960    5.1979   21.3531 H      0  0  0         999    29
    2.4024    2.2637   18.9749 H      0  0  0         999    30
    3.9187    0.7039   17.8343 H      0  0  0         999    31
    8.2901   -0.6526   20.3156 H      0  0  0         999    32
    6.6300   -0.3617   20.8311 H      0  0  0         999    33
    7.6479   -2.1928   22.1210 H      0  0  0         999    34
    7.9653   -3.0713   20.6265 H      0  0  0         999    35
    4.4000   -3.6431   19.7939 H      0  0  0         999    36
    6.0554   -3.9243   19.2580 H      0  0  0         999    37
    5.0270   -2.1251   17.9494 H      0  0  0         999    38
    4.6800   -1.2306   19.4305 H      0  0  0         999    39
    7.1481    2.0877   20.2344 H      0  0  0         999    40
    7.6965    3.2566   21.5888 H      0  0  0         999    41
    5.7201    5.6889   23.4604 H      0  0  0         999    42
    6.6744    7.1551   25.2188 H      0  0  0         999    43
    9.0433    6.9552   25.7839 H      0  0  0         999    44
    9.5885    3.9997   22.9479 H      0  0  0         999    45
  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 17  2  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6 16  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 14 15  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 41  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 25  2  0
 24 44  1  0
 25 26  1  0
 26 45  1  0
M  END
>  <Name>  (85)
KEI-TRE-d5e2018a-53
 
>  <G-TOT>  (85)
-37.948
 
>  <RESIDUE_1>  (85)
GLY(143)A
 
>  <RESIDUE_2>  (85)
SER(144)A
 
>  <RESIDUE_3>  (85)
GLU(166)A
 
>  <original SMILES>  (85)
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
 
>  <ref_mols>  (85)
x0678_0
 
>  <ref_pdb>  (85)
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>  (86)
KEI-TRE-d5e2018a-86
 
>  <G-TOT>  (86)
-37.845
 
>  <RESIDUE_1>  (86)
ASN(142)A
 
>  <RESIDUE_2>  (86)
SER(144)A
 
>  <RESIDUE_3>  (86)
GLU(166)A
 
>  <original SMILES>  (86)
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C
 
>  <ref_mols>  (86)
x0678_0
 
>  <ref_pdb>  (86)
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>  (87)
KEI-TRE-d5e2018a-71
 
>  <G-TOT>  (87)
-37.181
 
>  <RESIDUE_1>  (87)
HIS(41)A
 
>  <RESIDUE_2>  (87)
CYS(44)A
 
>  <RESIDUE_3>  (87)
GLY(143)A
 
>  <original SMILES>  (87)
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
 
>  <ref_mols>  (87)
x0678_0
 
>  <ref_pdb>  (87)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-38
  THINK    52020    3D                        KEI-TRE-D5E2018A-38(10)
 
 54 57                        999 V2000
    5.5425   -6.0756   27.5135 O      0  0  0         999     1
    6.6607   -6.3640   27.1592 C      0  0  0         999     2
    7.5562   -6.8376   28.0593 N      0  0  0           3   331
    7.1769   -6.9957   29.4289 C      0  0  0         999     4
    5.8844   -6.6432   29.8501 C      0  0  0         999     5
    5.5638   -6.8118   31.2088 C      0  0  0         999     6
    6.5419   -7.3344   32.0792 C      0  0  0         999     7
    7.7857   -7.6789   31.6733 N      0  0  0         999     8
    8.0981   -7.5067   30.3660 C      0  0  0         999     9
    7.0575   -6.1983   25.7253 C      0  0  0         999    10
    5.8197   -6.4042   24.8327 C      0  0  0         999    11
    6.0029   -5.9187   23.3810 C      0  0  0         999    12
    6.5861   -4.5712   23.3339 N      0  0  0         999    13
    6.8178   -4.1484   21.7634 S      0  0  0         999    14
    5.5568   -4.1481   21.0883 O      0  0  0           1  1335
    7.7006   -5.0834   21.1368 O      0  0  0         999    16
    7.5335   -2.4822   21.6836 C      0  0  0         999    17
    8.9298   -2.3161   21.6797 C      0  0  0         999    18
    9.4858   -1.0250   21.6188 C      0  0  0         999    19
    8.6462    0.1013   21.5613 C      0  0  0         999    20
    9.2024    1.3929   21.5005 O      0  0  0           1  1621
    8.1294    2.3028   21.4737 C      0  0  0         999    22
    8.3811    3.6852   21.4193 C      0  0  0         999    23
    7.3087    4.5962   21.3932 C      0  0  0         999    24
    5.9840    4.1254   21.4216 C      0  0  0         999    25
    5.7309    2.7415   21.4759 C      0  0  0         999    26
    6.8033    1.8303   21.5010 C      0  0  0         999    27
    7.2477   -0.0637   21.5648 C      0  0  0         999    28
    6.6914   -1.3551   21.6249 C      0  0  0         999    29
    7.8472   -4.3918   24.0634 C      0  0  0         999    30
    7.7045   -4.8164   25.5388 C      0  0  0         999    31
    8.4539   -7.0692   27.7747 H      0  0  0         999    32
    5.1781   -6.2658   29.1709 H      0  0  0         999    33
    4.6120   -6.5524   31.5688 H      0  0  0         999    34
    6.2934   -7.4625   33.0911 H      0  0  0         999    35
    9.0625   -7.7630   30.0388 H      0  0  0         999    36
    7.7879   -6.9559   25.4805 H      0  0  0         999    37
    5.5634   -7.4535   24.8229 H      0  0  0         999    38
    4.9948   -5.8593   25.2687 H      0  0  0         999    39
    5.0433   -5.9091   22.8850 H      0  0  0         999    40
    6.6587   -6.6032   22.8624 H      0  0  0         999    41
    9.5584   -3.1567   21.7224 H      0  0  0         999    42
   10.5291   -0.9026   21.6160 H      0  0  0         999    43
    9.3699    4.0380   21.3980 H      0  0  0         999    44
    7.4979    5.6285   21.3526 H      0  0  0         999    45
    5.1840    4.8056   21.4020 H      0  0  0         999    46
    4.7419    2.3890   21.4978 H      0  0  0         999    47
    6.6143    0.7981   21.5401 H      0  0  0         999    48
    6.6196    0.7769   21.5229 H      0  0  0         999    49
    5.6487   -1.4778   21.6262 H      0  0  0         999    50
    8.1401   -3.3529   24.0184 H      0  0  0         999    51
    8.6127   -4.9939   23.5962 H      0  0  0         999    52
    8.6811   -4.8190   26.0002 H      0  0  0         999    53
    7.0926   -4.0840   26.0448 H      0  0  0         999    54
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 32  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  7  8  2  0
  7 35  1  0
  8  9  1  0
  9 36  1  0
 10 11  1  0
 10 31  1  0
 10 37  1  0
 11 12  1  0
 11 38  1  0
 11 39  1  0
 12 13  1  0
 12 40  1  0
 12 41  1  0
 13 30  1  0
 13 14  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 17 18  1  0
 17 29  2  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 20 28  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 25 26  2  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
 30 31  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
M  END
>  <Name>  (88)
KEI-TRE-d5e2018a-38
 
>  <G-TOT>  (88)
-36.626
 
>  <RESIDUE_1>  (88)
CYS(44)A
 
>  <RESIDUE_2>  (88)
GLY(143)A
 
>  <RESIDUE_3>  (88)
GLU(166)A
 
>  <original SMILES>  (88)
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
 
>  <ref_mols>  (88)
x0678_0
 
>  <ref_pdb>  (88)
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>  (89)
KEI-TRE-d5e2018a-93
 
>  <G-TOT>  (89)
-36.494
 
>  <RESIDUE_1>  (89)
GLY(143)A
 
>  <RESIDUE_2>  (89)
GLU(166)A
 
>  <RESIDUE_3>  (89)
GLN(189)A
 
>  <original SMILES>  (89)
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1
 
>  <ref_mols>  (89)
x0678_0
 
>  <ref_pdb>  (89)
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>  (90)
KEI-TRE-d5e2018a-11
 
>  <G-TOT>  (90)
-36.255
 
>  <RESIDUE_1>  (90)
GLY(143)A
 
>  <RESIDUE_2>  (90)
GLU(166)A
 
>  <RESIDUE_3>  (90)
GLN(189)A
 
>  <original SMILES>  (90)
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21
 
>  <ref_mols>  (90)
x0678_0
 
>  <ref_pdb>  (90)
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>  (91)
KEI-TRE-d5e2018a-84
 
>  <G-TOT>  (91)
-33.557
 
>  <RESIDUE_1>  (91)
GLY(143)A
 
>  <RESIDUE_2>  (91)
GLU(166)A
 
>  <RESIDUE_3>  (91)
GLN(189)A
 
>  <original SMILES>  (91)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1
 
>  <ref_mols>  (91)
x0678_0
 
>  <ref_pdb>  (91)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-60
  THINK    52020    3D                        KEI-TRE-D5E2018A-60(1)
 
 46 49                        999 V2000
    6.9612    2.5035   26.8377 O      0  0  0           1  1823
    7.0240    2.1140   25.6959 C      0  0  0         999     2
    6.8823    3.0944   24.5734 C      0  0  0         999     3
    6.3031    2.4464   23.4378 N      0  0  0         999     4
    6.5137    1.2035   23.2517 N      0  0  0         999     5
    5.9795    0.5414   22.1802 C      0  0  0         999     6
    6.2590   -0.9193   22.0094 C      0  0  0         999     7
    7.0625   -1.5952   22.9446 C      0  0  0         999     8
    7.3267   -2.9678   22.7849 C      0  0  0         999     9
    6.7876   -3.6657   21.6899 C      0  0  0         999    10
    5.9831   -2.9900   20.7530 C      0  0  0         999    11
    5.4352   -3.6985   19.6381 N      3  0  0         999    12
    4.6635   -3.0503   18.7396 O      0  0  0         999    13
    5.6894   -5.0153   19.4842 O      5  0  0           1  1335
    5.7180   -1.6174   20.9134 C      0  0  0         999    15
    5.1735    1.2027   21.2350 C      0  2  0         999    16
    4.6082    0.5520   20.1242 C      0  0  0         999    17
    3.8104    1.2723   19.2162 C      0  0  0         999    18
    3.5771    2.6439   19.4186 C      0  0  0         999    19
    4.1425    3.2963   20.5304 C      0  0  0         999    20
    4.9397    2.5756   21.4389 C      0  0  0         999    21
    5.5323    3.1725   22.5701 C      0  0  0         999    22
    5.2744    4.8968   22.8751 O      0  0  0           3  1628
    7.2212    0.7994   25.4331 N      0  0  0         999    24
    7.3557   -0.1326   26.5094 C      0  0  0         999    25
    7.2843    0.3093   27.8406 C      0  0  0         999    26
    7.4295   -0.6461   28.8617 C      0  0  0         999    27
    7.6263   -1.9965   28.5083 C      0  0  0         999    28
    7.6903   -2.4233   27.2260 N      0  0  0         999    29
    7.5610   -1.5015   26.2418 C      0  0  0         999    30
    7.8561    3.4793   24.3085 H      0  0  0         999    31
    6.2462    3.9095   24.8857 H      0  0  0         999    32
    7.4655   -1.0752   23.7630 H      0  0  0         999    33
    7.9270   -3.4715   23.4840 H      0  0  0         999    34
    6.9852   -4.6901   21.5708 H      0  0  0         999    35
    5.1166   -1.1139   20.2153 H      0  0  0         999    36
    6.0266    1.4318   20.6672 H      0  0  0         999    37
    4.7817   -0.4725   19.9719 H      0  0  0         999    38
    3.3890    0.7852   18.3870 H      0  0  0         999    39
    2.9817    3.1813   18.7408 H      0  0  0         999    40
    3.9697    4.3208   20.6818 H      0  0  0         999    41
    7.2710    0.4906   24.5150 H      0  0  0         999    42
    7.1269    1.3227   28.0664 H      0  0  0         999    43
    7.3920   -0.3585   29.8709 H      0  0  0         999    44
    7.7281   -2.7049   29.2766 H      0  0  0         999    45
    7.6156   -1.8185   25.2422 H      0  0  0         999    46
  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 22  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  7 15  2  0
  8  9  2  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  2  0
 10 35  1  0
 11 15  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 36  1  0
 16 17  1  0
 16 21  1  0
 16 37  1  0
 17 18  2  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 22  2  0
 22 23  2  0
 24 25  1  0
 24 42  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 43  1  0
 27 28  1  0
 27 44  1  0
 28 29  2  0
 28 45  1  0
 29 30  1  0
 30 46  1  0
M  CHG  2  12   1  14  -1
M  END
>  <Name>  (92)
KEI-TRE-d5e2018a-60
 
>  <G-TOT>  (92)
-32.145
 
>  <RESIDUE_1>  (92)
GLY(143)A
 
>  <RESIDUE_2>  (92)
GLU(166)A
 
>  <RESIDUE_3>  (92)
GLN(189)A
 
>  <original SMILES>  (92)
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1
 
>  <ref_mols>  (92)
x0678_0
 
>  <ref_pdb>  (92)
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>  (93)
KEI-TRE-d5e2018a-68
 
>  <G-TOT>  (93)
-30.956
 
>  <RESIDUE_1>  (93)
HIS(41)A
 
>  <RESIDUE_2>  (93)
ASN(142)A
 
>  <RESIDUE_3>  (93)
GLN(189)A
 
>  <original SMILES>  (93)
CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12
 
>  <ref_mols>  (93)
x0678_0
 
>  <ref_pdb>  (93)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-78
  THINK    52020    3D                        KEI-TRE-D5E2018A-78(32)
 
 50 52                        999 V2000
    6.2110   -4.5920   21.6526 C      0  0  0         999     1
    6.0334   -3.4316   20.8770 O      0  0  0           1  1335
    6.3100   -2.3324   21.7108 C      0  0  0         999     3
    6.6779   -2.5412   23.0516 C      0  0  0         999     4
    6.9535   -1.4421   23.8859 C      0  0  0         999     5
    6.8615   -0.1337   23.3797 C      0  0  0         999     6
    7.2166    1.2816   24.4590 S      0  0  0         999     7
    6.8832    0.9387   25.8066 O      0  0  0           1  1823
    8.6115    1.5882   24.3855 O      0  0  0         999  1823
    6.1374    2.8730   23.8736 N      0  0  0         999    10
    6.6543    4.1901   24.0809 C      0  0  0         999    11
    6.1270    5.1096   23.0240 C      0  0  0         999    12
    5.0411    4.8981   22.5390 O      0  0  0           3  1628
    6.8625    6.1713   22.6140 N      0  0  0         999  1624
    6.3537    7.0463   21.6039 C      0  0  0         999    15
    5.0889    6.8146   21.0394 C      0  0  0         999    16
    4.6378    7.7004   20.0451 C      0  0  0         999    17
    5.4621    8.7808   19.6700 C      0  0  0         999    18
    6.6784    9.0072   20.2172 N      0  0  0         999    19
    7.1180    8.1478   21.1676 C      0  0  0         999    20
    4.8616    2.6893   23.2542 C      0  0  0         999    21
    4.3601    1.3921   23.0487 C      0  0  0         999    22
    3.1053    1.2104   22.4385 C      0  0  0         999    23
    2.3513    2.3257   22.0331 C      0  0  0         999    24
    1.0166    2.1320   21.3839 C      0  0  0         999    25
    2.8529    3.6251   22.2384 C      0  0  0         999    26
    4.1071    3.8067   22.8496 C      0  0  0         999    27
    6.4933    0.0764   22.0374 C      0  0  0         999    28
    6.2186   -1.0226   21.2031 C      0  0  0         999    29
    5.7128   -0.7323   19.3484 Br     0  0  0         999    30
    6.0095   -5.4691   21.0554 H      0  0  0         999    31
    7.2284   -4.6299   22.0128 H      0  0  0         999    32
    5.5339   -4.5680   22.4937 H      0  0  0         999    33
    6.7468   -3.5180   23.4308 H      0  0  0         999    34
    7.2281   -1.5993   24.8871 H      0  0  0         999    35
    6.3472    4.5470   25.0528 H      0  0  0         999    36
    7.7329    4.1653   24.0309 H      0  0  0         999    37
    7.7341    6.3376   23.0059 H      0  0  0         999    38
    4.4979    6.0045   21.3505 H      0  0  0         999    39
    3.7022    7.5596   19.5894 H      0  0  0         999    40
    5.1154    9.4411   18.9309 H      0  0  0         999    41
    8.0635    8.3081   21.5955 H      0  0  0         999    42
    4.9220    0.5583   23.3512 H      0  0  0         999    43
    2.7316    0.2411   22.2856 H      0  0  0         999    44
    0.5868    3.0929   21.1427 H      0  0  0         999    45
    0.3609    1.6062   22.0621 H      0  0  0         999    46
    1.1368    1.5543   20.4794 H      0  0  0         999    47
    2.2909    4.4585   21.9354 H      0  0  0         999    48
    4.4803    4.7759   23.0040 H      0  0  0         999    49
    6.4237    1.0532   21.6589 H      0  0  0         999    50
  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 29  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  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 36  1  0
 11 37  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 38  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 20 42  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 24 25  1  0
 24 26  2  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 27 49  1  0
 28 29  1  0
 28 50  1  0
 29 30  1  0
M  END
>  <Name>  (94)
KEI-TRE-d5e2018a-78
 
>  <G-TOT>  (94)
-30.148
 
>  <RESIDUE_1>  (94)
GLY(143)A
 
>  <RESIDUE_2>  (94)
GLU(166)A
 
>  <RESIDUE_3>  (94)
GLN(189)A
 
>  <original SMILES>  (94)
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br
 
>  <ref_mols>  (94)
x0678_0
 
>  <ref_pdb>  (94)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-51
  THINK    52020    3D                        KEI-TRE-D5E2018A-51(16)
 
 37 39                        999 V2000
    8.8037    0.7914   20.7184 O      0  0  0           1  1621
    9.0253    0.2423   21.7713 C      0  0  0         999     2
   10.0203    0.8368   22.7186 C      0  0  0         999     3
    9.5752    0.4140   24.4266 S      0  0  0         999     4
    7.9198    1.1310   24.6256 C      0  0  0         999     5
    7.6228    2.2399   23.9011 N      0  0  0         999  1823
    6.3866    2.7673   24.0487 C      0  0  0         999     7
    6.0172    3.9903   23.2684 C      0  0  0         999     8
    4.7873    4.6022   23.3324 C      0  0  0         999     9
    4.7313    5.7636   22.4632 C      0  0  0         999    10
    5.9220    5.9499   21.8022 C      0  0  0         999    11
    7.0550    4.7793   22.2103 S      0  0  0         999    12
    5.4367    2.1944   24.9189 C      0  0  0         999    13
    5.8330    1.0461   25.6347 C      0  0  0         999    14
    4.8658    0.3976   26.5755 C      0  0  0         999    15
    5.4563   -0.7014   27.1653 F      0  0  0         999    16
    3.7459   -0.0041   25.8763 F      0  0  0         999    17
    4.4984    1.3011   27.5518 F      0  0  0         999    18
    7.0685    0.5197   25.4879 N      0  0  0           1  1823
    8.3776   -0.9037   22.0926 N      0  0  0         999    20
    7.4281   -1.4673   21.1840 C      0  0  0         999    21
    7.1664   -0.8408   19.9547 C      0  0  0         999    22
    6.2206   -1.4337   19.0999 C      0  0  0         999    23
    5.5906   -2.6281   19.5048 C      0  0  0         999    24
    5.8460   -3.2346   20.6868 N      0  0  0           1  1335
    6.7494   -2.6580   21.5154 C      0  0  0         999    26
   11.0029    0.4469   22.4974 H      0  0  0         999    27
   10.0266    1.9108   22.6049 H      0  0  0         999    28
    3.9914    4.2719   23.9325 H      0  0  0         999    29
    3.8897    6.3818   22.3536 H      0  0  0         999    30
    6.1017    6.7306   21.1234 H      0  0  0         999    31
    4.4766    2.6048   25.0291 H      0  0  0         999    32
    8.5581   -1.3419   22.9390 H      0  0  0         999    33
    7.6622    0.0438   19.6821 H      0  0  0         999    34
    5.9874   -0.9942   18.1752 H      0  0  0         999    35
    4.8897   -3.0678   18.8583 H      0  0  0         999    36
    6.9517   -3.1148   22.4389 H      0  0  0         999    37
  1  2  2  0
  2  3  1  0
  2 20  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  5  6  2  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
  9 29  1  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 11 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 14 19  2  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 20 21  1  0
 20 33  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 34  1  0
 23 24  1  0
 23 35  1  0
 24 25  2  0
 24 36  1  0
 25 26  1  0
 26 37  1  0
M  END
>  <Name>  (95)
KEI-TRE-d5e2018a-51
 
>  <G-TOT>  (95)
-25.896
 
>  <RESIDUE_1>  (95)
GLY(143)A
 
>  <RESIDUE_2>  (95)
GLU(166)A
 
>  <RESIDUE_3>  (95)
GLN(189)A
 
>  <original SMILES>  (95)
O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1
 
>  <ref_mols>  (95)
x0678_0
 
>  <ref_pdb>  (95)
x1093_0
 
$$$$
KEI-TRE-d5e2018a-73
  THINK    52020    3D                        KEI-TRE-D5E2018A-73(2)
 
 49 52                        999 V2000
    9.0728   -7.5885   27.0532 O      0  0  0         999     1
    8.3124   -6.6512   27.0021 C      0  0  0         999     2
    7.3908   -6.4724   27.9792 N      0  0  0           3   331
    7.3184   -7.3932   29.0709 C      0  0  0         999     4
    6.3774   -7.2024   30.0958 C      0  0  0         999     5
    6.3519   -8.1324   31.1498 C      0  0  0         999     6
    7.2558   -9.2140   31.1261 C      0  0  0         999     7
    8.1590   -9.4009   30.1364 N      0  0  0         999     8
    8.1911   -8.4992   29.1260 C      0  0  0         999     9
    8.3882   -5.6873   25.8592 C      0  0  0         999    10
    8.9470   -6.4145   24.6224 C      0  0  0         999    11
    8.7479   -5.6493   23.2987 C      0  0  0         999    12
    7.3692   -5.1608   23.1622 N      0  0  0         999    13
    7.2479   -4.2985   21.7689 S      0  0  0         999    14
    5.8925   -3.8764   21.5969 O      0  0  0           1  1335
    7.6442   -5.1122   20.6617 O      0  0  0           1   312
    8.3172   -2.8351   21.8671 C      0  0  0         999    17
    9.6508   -2.9084   21.4281 C      0  0  0         999    18
   10.4809   -1.7750   21.5046 C      0  0  0         999    19
    9.9781   -0.5675   22.0202 C      0  0  0         999    20
   10.8064    0.5660   22.0969 C      0  0  0         999    21
   10.3019    1.7736   22.6136 C      0  0  0         999    22
    8.9688    1.8485   23.0540 C      0  0  0         999    23
    8.1388    0.7141   22.9777 C      0  0  0         999    24
    8.6429   -0.4932   22.4601 C      0  0  0         999    25
    7.8125   -1.6263   22.3827 C      0  0  0         999    26
    6.8660   -4.3418   24.2711 C      0  0  0         999    27
    6.9958   -5.0829   25.6171 C      0  0  0         999    28
    6.7803   -5.7198   27.9381 H      0  0  0         999    29
    5.7130   -6.3896   30.0754 H      0  0  0         999    30
    5.6710   -8.0231   31.9416 H      0  0  0         999    31
    7.2265   -9.9075   31.9139 H      0  0  0         999    32
    8.8922   -8.6288   28.3551 H      0  0  0         999    33
    9.0672   -4.8908   26.1256 H      0  0  0         999    34
   10.0015   -6.5965   24.7681 H      0  0  0         999    35
    8.4485   -7.3689   24.5385 H      0  0  0         999    36
    8.9770   -6.3043   22.4711 H      0  0  0         999    37
    9.4226   -4.8063   23.2760 H      0  0  0         999    38
   10.0275   -3.8095   21.0428 H      0  0  0         999    39
   11.4768   -1.8309   21.1764 H      0  0  0         999    40
   11.8021    0.5114   21.7682 H      0  0  0         999    41
   10.9215    2.6194   22.6703 H      0  0  0         999    42
    8.5927    2.7498   23.4396 H      0  0  0         999    43
    7.1433    0.7689   23.3071 H      0  0  0         999    44
    6.8162   -1.5703   22.7094 H      0  0  0         999    45
    5.8277   -4.1027   24.0948 H      0  0  0         999    46
    7.4351   -3.4251   24.3180 H      0  0  0         999    47
    6.7646   -4.3984   26.4198 H      0  0  0         999    48
    6.2710   -5.8834   25.6347 H      0  0  0         999    49
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 29  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  9 33  1  0
 10 11  1  0
 10 28  1  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 37  1  0
 12 38  1  0
 13 27  1  0
 13 14  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 17 18  1  0
 17 26  2  0
 18 19  2  0
 18 39  1  0
 19 20  1  0
 19 40  1  0
 20 21  2  0
 20 25  1  0
 21 22  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 25  2  0
 24 44  1  0
 25 26  1  0
 26 45  1  0
 27 28  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
M  END
>  <Name>  (96)
KEI-TRE-d5e2018a-73
 
>  <G-TOT>  (96)
-11.015
 
>  <RESIDUE_1>  (96)
HIS(41)A
 
>  <RESIDUE_2>  (96)
CYS(44)A
 
>  <RESIDUE_3>  (96)
GLY(143)A
 
>  <original SMILES>  (96)
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
 
>  <ref_mols>  (96)
x0678_0
 
>  <ref_pdb>  (96)
x1093_0
 
$$$$
