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-fa9ada3e-7
  THINK    52020    3D                        ELVITEGRAVIR(42)
 
 54 56                        999 V2000
    5.0995    1.8956   18.3893 Cl     0  0  0         999     1
    4.6781    1.7272   20.1135 C      0  0  0         999     2
    3.3360    1.8198   20.5220 C      0  0  0         999     3
    3.0030    1.6880   21.8827 C      0  0  0         999     4
    4.0119    1.4634   22.8359 C      0  0  0         999     5
    5.3559    1.3704   22.4278 C      0  0  0         999     6
    5.6887    1.5013   21.0669 C      0  0  0         999     7
    7.0062    1.4082   20.6668 F      0  0  0         999     8
    6.4311    1.1324   23.4416 C      0  0  0         999     9
    6.6357   -0.3396   23.6228 C      0  0  0         999    10
    7.0677   -0.8416   24.8629 C      0  0  0         999    11
    7.3067    0.0396   25.9335 O      0  0  0           1  1823
    7.7161   -0.7433   27.0284 C      0  0  0         999    13
    7.2611   -2.2246   25.0341 C      0  0  0         999    14
    7.0228   -3.1066   23.9654 C      0  0  0         999    15
    6.6088   -2.6276   22.7766 C      0  0  0         999    16
    6.3322   -3.5008   21.5807 C      0  0  0         999    17
    5.9555   -3.0724   20.5159 O      0  0  0           1  1335
    6.5735   -4.9631   21.8492 C      0  0  0         999    19
    6.9859   -5.4415   23.0368 C      0  0  0         999    20
    7.2542   -4.5713   24.2353 N      0  0  0         999    21
    7.6844   -5.0818   25.4997 C      0  1  0         999    22
    8.2799   -4.3350   26.0039 H      0  0  0         999    23
    8.5180   -6.3381   25.2849 C      0  0  0         999    24
    8.9503   -6.8464   26.5236 O      0  0  0           1   331
    6.4670   -5.4175   26.3510 C      0  0  0         999    26
    5.6145   -6.4668   25.6500 C      0  0  0         999    27
    6.9266   -5.9582   27.6986 C      0  0  0         999    28
    6.3419   -5.9358   20.7351 C      0  0  0         999    29
    6.5217   -7.1163   20.9174 O      0  0  0         999    30
    5.9151   -5.4751   19.4759 O      0  0  0         999    31
    6.3957   -1.2219   22.5525 C      0  0  0         999    32
    2.5816    1.9875   19.8112 H      0  0  0         999    33
    2.0004    1.7574   22.1865 H      0  0  0         999    34
    3.7630    1.3651   23.8511 H      0  0  0         999    35
    6.1393    1.5724   24.3838 H      0  0  0         999    36
    7.3514    1.5845   23.1030 H      0  0  0         999    37
    7.9133   -0.1105   27.8810 H      0  0  0         999    38
    8.6146   -1.2825   26.7671 H      0  0  0         999    39
    6.9357   -1.4472   27.2773 H      0  0  0         999    40
    7.5839   -2.5985   25.9608 H      0  0  0         999    41
    7.1282   -6.4773   23.1327 H      0  0  0         999    42
    9.3775   -6.0980   24.6766 H      0  0  0         999    43
    7.9199   -7.0831   24.7813 H      0  0  0         999    44
    9.4700   -7.6340   26.3466 H      0  0  0         999    45
    5.8803   -4.5238   26.5049 H      0  0  0         999    46
    4.7511   -6.7049   26.2536 H      0  0  0         999    47
    6.2013   -7.3605   25.4960 H      0  0  0         999    48
    5.2887   -6.0833   24.6944 H      0  0  0         999    49
    6.0705   -6.1997   28.3111 H      0  0  0         999    50
    7.5189   -6.8479   27.5443 H      0  0  0         999    51
    7.5255   -5.2114   28.1988 H      0  0  0         999    52
    5.8266   -6.2452   18.9099 H      0  0  0         999    53
    6.0713   -0.8654   21.6195 H      0  0  0         999    54
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 33  1  0
  4  5  1  0
  4 34  1  0
  5  6  2  0
  5 35  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  1  0
 10 32  2  0
 11 14  2  0
 11 12  1  0
 12 13  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 15  1  0
 14 41  1  0
 15 16  2  0
 15 21  1  0
 16 17  1  0
 16 32  1  0
 17 19  1  0
 17 18  2  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 20 42  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 26  1  0
 24 25  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 27  1  0
 26 28  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 30  2  0
 29 31  1  0
 31 53  1  0
 32 54  1  0
M  END
>  <Name>  (2)
KEI-TRE-fa9ada3e-7
 
>  <G-TOT>  (2)
-45.089
 
>  <RESIDUE_1>  (2)
CYS(44)A
 
>  <RESIDUE_2>  (2)
GLY(143)A
 
>  <RESIDUE_3>  (2)
GLN(189)A
 
>  <original SMILES>  (2)
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
 
>  <ref_mols>  (2)
x0072_0
 
>  <ref_pdb>  (2)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-17
  THINK    52020    3D                        RIBAVIRIN(1)
 
 29 30                        999 V2000
    5.9562    0.7168   16.3541 O      0  0  0         999     1
    5.2108    0.0140   17.3186 C      0  0  0         999     2
    6.0501   -1.1135   17.9053 C      0  2  0         999     3
    6.3576   -1.7891   17.1207 H      0  0  0         999     4
    7.1826   -0.5738   18.5435 O      0  0  0         999     5
    5.2182   -1.8809   18.9669 C      0  2  0         999     6
    4.2293   -1.4519   19.0350 H      0  0  0         999     7
    5.1453   -3.2489   18.6468 O      0  0  0         999     8
    5.9677   -1.6728   20.2958 C      0  2  0         999     9
    5.3878   -1.0624   20.9724 H      0  0  0         999    10
    6.2638   -2.9201   20.8758 O      0  0  0           1  1335
    7.2853   -0.9536   19.8939 C      0  2  0         999    12
    8.1233   -1.6222   20.0247 H      0  0  0         999    13
    7.4607    0.2108   20.7055 N      0  0  0         999    14
    8.6932    0.7551   21.0752 N      0  0  0           1  1621
    8.4322    1.8818   21.8541 C      0  0  0         999    16
    9.4568    2.7848   22.4671 C      0  0  0         999    17
   10.7750    2.5320   22.2809 N      0  0  0           1  1822
    9.1095    3.7360   23.1259 O      0  0  0         999    19
    7.0056    2.0236   21.9649 N      0  0  0         999    20
    6.4253    0.9764   21.2487 C      0  0  0         999    21
    5.3955    1.4157   16.0094 H      0  0  0         999    22
    4.9182    0.6907   18.1079 H      0  0  0         999    23
    4.3272   -0.4004   16.8562 H      0  0  0         999    24
    4.6236   -3.6773   19.3294 H      0  0  0         999    25
    6.7288   -2.7525   21.6988 H      0  0  0         999    26
   11.4413    3.1153   22.6768 H      0  0  0         999    27
   11.0523    1.7678   21.7517 H      0  0  0         999    28
    5.3969    0.7961   21.1378 H      0  0  0         999    29
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  8 25  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 14 21  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 19  2  0
 18 27  1  0
 18 28  1  0
 20 21  2  0
 21 29  1  0
M  END
>  <Name>  (3)
KEI-TRE-fa9ada3e-17
 
>  <G-TOT>  (3)
-43.712
 
>  <RESIDUE_1>  (3)
GLY(143)A
 
>  <RESIDUE_2>  (3)
GLU(166)A
 
>  <RESIDUE_3>  (3)
GLN(189)A
 
>  <original SMILES>  (3)
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
 
>  <ref_mols>  (3)
x0072_0
 
>  <ref_pdb>  (3)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-15
  THINK    52020    3D                        PODOPHYLLOTOXIN(3)
 
 52 56                        999 V2000
    5.3903    6.7135   22.9447 C      0  0  0         999     1
    5.0177    5.3569   22.9235 O      0  0  0           3  1628
    6.2051    4.6041   22.8680 C      0  0  0         999     3
    6.1468    3.1997   22.8358 C      0  0  0         999     4
    7.3340    2.4464   22.7811 C      0  0  0         999     5
    8.5801    3.0970   22.7587 C      0  0  0         999     6
    8.6394    4.5030   22.7909 C      0  0  0         999     7
    7.4523    5.2563   22.8445 C      0  0  0         999     8
    7.5117    6.6618   22.8748 O      0  0  0         999     9
    8.8726    7.0176   22.8477 C      0  0  0         999    10
    9.8860    5.1552   22.7696 O      0  0  0         999    11
   10.8736    4.1548   22.7082 C      0  0  0         999    12
    7.2701    0.9512   22.7469 C      0  2  0         999    13
    6.3640    0.6389   23.2448 H      0  0  0         999    14
    7.2035    0.4963   21.3170 C      0  0  0         999    15
    6.2939    1.1832   20.4937 C      0  0  0         999    16
    6.1296    0.7979   19.1505 C      0  0  0         999    17
    6.8447   -0.2312   18.6506 C      0  0  0         999    18
    7.7857   -0.9629   19.4531 C      0  0  0         999    19
    7.9506   -0.5769   20.7960 C      0  0  0         999    20
    8.9494   -1.2909   21.6056 C      0  2  0         999    21
    9.9367   -1.0070   21.2729 H      0  0  0         999    22
    8.8503   -1.0612   23.1274 C      0  2  0         999    23
    9.8923   -1.0878   23.4102 H      0  0  0         999    24
    8.4720    0.3777   23.5240 C      0  2  0         999    25
    9.2976    1.0556   23.6828 H      0  0  0         999    26
    7.4925    0.2100   24.7188 C      0  0  0         999    27
    6.8306    1.0868   25.2211 O      0  0  0           1  1823
    7.5104   -1.1399   25.1137 O      0  0  0         999    29
    8.2205   -1.9644   24.2207 C      0  0  0         999    30
    9.4533   -3.6289   22.7170 O      0  0  0         999    31
    6.5269   -0.4897   17.1960 O      0  0  0           1  1344
    5.4600    0.5775   16.8312 C      0  0  0         999    33
    5.2085    1.4093   18.1177 O      0  0  0         999    34
    4.5096    7.3372   22.9876 H      0  0  0         999    35
    6.0055    6.9024   23.8120 H      0  0  0         999    36
    5.9503    6.9453   22.0508 H      0  0  0         999    37
    5.2167    2.7126   22.8525 H      0  0  0         999    38
    9.4659    2.5345   22.7179 H      0  0  0         999    39
    8.9734    8.0927   22.8695 H      0  0  0         999    40
    9.3254    6.6337   21.9455 H      0  0  0         999    41
    9.3710    6.5937   23.7070 H      0  0  0         999    42
   11.8547    4.6059   22.6895 H      0  0  0         999    43
   10.7325    3.5667   21.8134 H      0  0  0         999    44
   10.7898    3.5152   23.5743 H      0  0  0         999    45
    5.7368    1.9843   20.8817 H      0  0  0         999    46
    8.3341   -1.7620   19.0491 H      0  0  0         999    47
    9.0027   -2.4843   24.7541 H      0  0  0         999    48
    7.5490   -2.6777   23.7662 H      0  0  0         999    49
    9.4471   -3.1296   21.8971 H      0  0  0         999    50
    4.5452    0.0883   16.5306 H      0  0  0         999    51
    5.8226    1.2143   16.0378 H      0  0  0         999    52
  1  2  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 38  1  0
  5  6  1  0
  5 13  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 12  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 14  1  0
 13 15  1  0
 13 25  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 46  1  0
 17 18  1  0
 17 34  1  0
 18 19  2  0
 18 32  1  0
 19 20  1  0
 19 47  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 31  1  0
 23 24  1  0
 23 25  1  0
 23 30  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 48  1  0
 30 49  1  0
 31 50  1  0
 32 33  1  0
 33 34  1  0
 33 51  1  0
 33 52  1  0
M  END
>  <Name>  (4)
KEI-TRE-fa9ada3e-15
 
>  <G-TOT>  (4)
-40.501
 
>  <RESIDUE_1>  (4)
SER(144)A
 
>  <RESIDUE_2>  (4)
GLU(166)A
 
>  <RESIDUE_3>  (4)
GLN(189)A
 
>  <original SMILES>  (4)
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
 
>  <ref_mols>  (4)
x0072_0
 
>  <ref_pdb>  (4)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-20
  THINK    52020    3D                        TIPRANAVIR(1)
 
 75 78                        999 V2000
    6.6000    6.6865   29.2350 C      0  0  0         999     1
    6.9931    5.6241   28.2170 C      0  0  0         999     2
    6.2927    5.8892   26.8908 C      0  0  0         999     3
    6.6786    4.8213   25.8757 C      0  1  0         999     4
    5.9526    5.1071   24.5463 C      0  0  0         999     5
    5.8077    3.8991   23.6654 C      0  0  0         999     6
    5.4432    4.1017   22.3217 O      0  0  0           3  1628
    6.0051    2.6353   24.0823 C      0  0  0         999     8
    6.4928    2.2741   25.4588 C      0  0  0         999     9
    6.9303    1.1847   25.7432 O      0  0  0           1  1823
    6.3791    3.4321   26.4709 O      0  0  0         999    11
    5.7230    1.5233   23.1203 C      0  1  0         999    12
    4.9364    1.8184   22.4416 H      0  0  0         999    13
    5.2881    0.2842   23.8916 C      0  0  0         999    14
    4.0322    0.5868   24.6983 C      0  0  0         999    15
    6.9626    1.2147   22.3401 C      0  0  0         999    16
    8.2272    1.4315   22.9149 C      0  0  0         999    17
    9.3932    1.1431   22.1825 C      0  0  0         999    18
    9.2954    0.6371   20.8745 C      0  0  0         999    19
    8.0299    0.4198   20.2977 C      0  0  0         999    20
    7.9293   -0.0939   18.9669 N      0  0  0         999    21
    6.1223   -0.4319   18.1541 S      0  0  0         999    22
    6.2017   -0.2386   16.7394 O      0  0  0           1  1344
    5.7056   -1.7700   18.4380 O      0  0  0         999    24
    4.9280    0.7454   18.8483 C      0  0  0         999    25
    4.7365    1.9813   18.1972 C      0  0  0         999    26
    3.8196    2.9057   18.7229 C      0  0  0         999    27
    3.1285    2.5555   19.8963 C      0  0  0         999    28
    3.3745    1.2968   20.4817 C      0  0  0         999    29
    4.2541    0.4039   19.9727 N      0  0  0         999    30
    2.1476    3.5029   20.5134 C      0  0  0         999    31
    1.6046    2.9344   21.6474 F      0  0  0         999    32
    1.1406    3.7733   19.6091 F      0  0  0         999    33
    2.7910    4.6765   20.8498 F      0  0  0         999    34
    6.8638    0.7073   21.0307 C      0  0  0         999    35
    8.1783    4.9198   25.6292 C      0  0  0         999    36
    8.5277    6.3004   25.0895 C      0  0  0         999    37
   10.0012    6.3961   24.8440 C      0  0  0         999    38
   10.8560    6.8488   25.8645 C      0  0  0         999    39
   12.2410    6.9402   25.6345 C      0  0  0         999    40
   12.7725    6.5790   24.3841 C      0  0  0         999    41
   11.9176    6.1257   23.3617 C      0  0  0         999    42
   10.5327    6.0332   23.5919 C      0  0  0         999    43
    7.0966    6.4986   30.1753 H      0  0  0         999    44
    6.8881    7.6599   28.8662 H      0  0  0         999    45
    5.5306    6.6621   29.3835 H      0  0  0         999    46
    8.0623    5.6486   28.0686 H      0  0  0         999    47
    6.7048    4.6509   28.5860 H      0  0  0         999    48
    6.5860    6.8597   26.5186 H      0  0  0         999    49
    5.2233    5.8711   27.0406 H      0  0  0         999    50
    6.4914    5.8727   24.0080 H      0  0  0         999    51
    4.9655    5.4819   24.7725 H      0  0  0         999    52
    5.3958    3.2372   21.9073 H      0  0  0         999    53
    6.0801   -0.0169   24.5615 H      0  0  0         999    54
    5.0831   -0.5167   23.1967 H      0  0  0         999    55
    3.7240   -0.2919   25.2452 H      0  0  0         999    56
    4.2375    1.3877   25.3934 H      0  0  0         999    57
    3.2403    0.8880   24.0285 H      0  0  0         999    58
    8.3014    1.8092   23.8920 H      0  0  0         999    59
   10.3370    1.3055   22.6131 H      0  0  0         999    60
   10.1659    0.4219   20.3280 H      0  0  0         999    61
    8.7330   -0.2793   18.4565 H      0  0  0         999    62
    5.2757    2.2087   17.3253 H      0  0  0         999    63
    3.6550    3.8308   18.2543 H      0  0  0         999    64
    2.8500    1.0400   21.3543 H      0  0  0         999    65
    5.9200    0.5437   20.6009 H      0  0  0         999    66
    8.4731    4.1691   24.9107 H      0  0  0         999    67
    8.7053    4.7538   26.5570 H      0  0  0         999    68
    7.9986    6.4669   24.1628 H      0  0  0         999    69
    8.2351    7.0507   25.8089 H      0  0  0         999    70
   10.4603    7.1189   26.7989 H      0  0  0         999    71
   12.8782    7.2785   26.3975 H      0  0  0         999    72
   13.8062    6.6473   24.2128 H      0  0  0         999    73
   12.3135    5.8564   22.4273 H      0  0  0         999    74
    9.8954    5.6936   22.8296 H      0  0  0         999    75
  1  2  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2  3  1  0
  2 47  1  0
  2 48  1  0
  3  4  1  0
  3 49  1  0
  3 50  1  0
  4  5  1  0
  4 11  1  0
  4 36  1  0
  5  6  1  0
  5 51  1  0
  5 52  1  0
  6  7  1  0
  6  8  2  0
  7 53  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 14  1  0
 12 16  1  0
 14 15  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 17  1  0
 16 35  2  0
 17 18  2  0
 17 59  1  0
 18 19  1  0
 18 60  1  0
 19 20  2  0
 19 61  1  0
 20 35  1  0
 20 21  1  0
 21 22  1  0
 21 62  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 63  1  0
 27 28  1  0
 27 64  1  0
 28 29  2  0
 28 31  1  0
 29 30  1  0
 29 65  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 66  1  0
 36 37  1  0
 36 67  1  0
 36 68  1  0
 37 38  1  0
 37 69  1  0
 37 70  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 39 71  1  0
 40 41  1  0
 40 72  1  0
 41 42  2  0
 41 73  1  0
 42 43  1  0
 42 74  1  0
 43 75  1  0
M  END
>  <Name>  (5)
KEI-TRE-fa9ada3e-20
 
>  <G-TOT>  (5)
-40.326
 
>  <RESIDUE_1>  (5)
SER(144)A
 
>  <RESIDUE_2>  (5)
GLU(166)A
 
>  <RESIDUE_3>  (5)
GLN(189)A
 
>  <original SMILES>  (5)
CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
 
>  <ref_mols>  (5)
x0072_0
 
>  <ref_pdb>  (5)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-4
  THINK    52020    3D                        DIPROPHYLLINE(45)
 
 32 33                        999 V2000
   10.2015   -2.7577   23.6557 O      0  0  0         999  1344
    9.5970   -2.4213   22.6655 C      0  0  0         999     2
    8.4207   -3.2316   22.0858 N      0  0  0         999     3
    7.3378   -2.3805   21.4869 C      0  0  0         999     4
    6.0731   -2.8190   21.1012 N      0  0  0           1  1335
    5.4364   -1.7640   20.5700 C      0  0  0         999     6
    6.2701   -0.6446   20.6051 N      0  0  0         999     7
    7.4850   -1.0268   21.1878 C      0  0  0         999     8
    8.7090   -0.2725   21.5294 C      0  0  0         999     9
    8.7471    0.9349   21.5397 O      0  0  0           1  1621
    9.9340   -1.1447   21.8715 N      0  0  0         999    11
   11.2668   -0.7987   21.4854 C      0  0  0         999    12
    5.9411    0.6632   20.1293 C      0  0  0         999    13
    6.3223    0.7690   18.6585 C      0  1  0         999    14
    6.0098    2.0573   18.1871 O      0  0  0         999  1621
    5.5553   -0.2660   17.8460 C      0  0  0         999    16
    5.9081   -0.1697   16.4873 O      0  0  0           1  1344
    8.3658   -4.6603   22.1155 C      0  0  0         999    18
    4.4592   -1.7782   20.1862 H      0  0  0         999    19
   11.9507   -1.5576   21.8357 H      0  0  0         999    20
   11.5316    0.1527   21.9227 H      0  0  0         999    21
   11.3244   -0.7298   20.4092 H      0  0  0         999    22
    6.4896    1.4006   20.6966 H      0  0  0         999    23
    4.8807    0.8340   20.2422 H      0  0  0         999    24
    7.3827    0.5953   18.5500 H      0  0  0         999    25
    6.2601    2.0942   17.2610 H      0  0  0         999    26
    4.4946   -0.0931   17.9537 H      0  0  0         999    27
    5.7958   -1.2542   18.2093 H      0  0  0         999    28
    5.4070   -0.8360   16.0114 H      0  0  0         999    29
    7.4492   -4.9938   21.6517 H      0  0  0         999    30
    8.3934   -4.9994   23.1405 H      0  0  0         999    31
    9.2106   -5.0654   21.5783 H      0  0  0         999    32
  1  2  2  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3 18  1  0
  4  8  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
 13 14  1  0
 13 23  1  0
 13 24  1  0
 14 15  1  0
 14 16  1  0
 14 25  1  0
 15 26  1  0
 16 17  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 18 31  1  0
 18 32  1  0
M  END
>  <Name>  (6)
KEI-TRE-fa9ada3e-4
 
>  <G-TOT>  (6)
-36.366
 
>  <RESIDUE_1>  (6)
GLY(143)A
 
>  <RESIDUE_2>  (6)
SER(144)A
 
>  <RESIDUE_3>  (6)
GLU(166)A
 
>  <original SMILES>  (6)
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
 
>  <ref_mols>  (6)
x0072_0
 
>  <ref_pdb>  (6)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-13
  THINK    52020    3D                        PENCICLOVIR(1)
 
 33 34                        999 V2000
    5.3147   -2.3476   17.9950 O      0  0  0         999     1
    6.0662   -1.4390   18.2574 C      0  0  0         999     2
    6.4209   -0.3460   17.2819 N      0  0  0           1  1344
    7.2662    0.6619   17.5724 C      0  0  0         999     4
    7.9511    0.8124   18.9057 N      0  0  0         999     5
    7.6184   -0.2376   19.8915 C      0  0  0         999     6
    8.0821   -0.3647   21.1990 N      0  0  0         999     7
    7.5127   -1.4658   21.7128 C      0  0  0         999     8
    6.6845   -2.0570   20.7568 N      0  0  0           1  1335
    6.7445   -1.2818   19.5918 C      0  0  0         999    10
    8.9928    0.5125   21.8672 C      0  0  0         999    11
   10.4163    0.0256   21.6297 C      0  0  0         999    12
   11.4057    0.9456   22.3330 C      0  0  0         999    13
   11.2723    2.3640   21.7939 C      0  0  0         999    14
    9.9676    2.8420   22.0153 O      0  0  0           1  1822
   12.8230    0.4440   22.0886 C      0  0  0         999    16
   13.7488    1.2848   22.7334 O      0  0  0         999    17
    7.5132    1.5887   16.6153 N      0  0  0         999    18
    8.5616    1.5405   19.1015 H      0  0  0         999    19
    7.6668   -1.8279   22.6863 H      0  0  0         999    20
    8.7836    0.5087   22.9268 H      0  0  0         999    21
    8.8826    1.5143   21.4790 H      0  0  0         999    22
   10.5214   -0.9768   22.0177 H      0  0  0         999    23
   10.6217    0.0225   20.5694 H      0  0  0         999    24
   11.2034    0.9451   23.3940 H      0  0  0         999    25
   11.9796    3.0064   22.2975 H      0  0  0         999    26
   11.4792    2.3650   20.7340 H      0  0  0         999    27
    9.9239    3.7342   21.6633 H      0  0  0         999    28
   13.0230    0.4384   21.0271 H      0  0  0         999    29
   12.9198   -0.5595   22.4765 H      0  0  0         999    30
   14.6262    0.9371   22.5564 H      0  0  0         999    31
    8.1177    2.3250   16.7980 H      0  0  0         999    32
    7.0856    1.5160   15.7477 H      0  0  0         999    33
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 19  1  0
  6 10  2  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  8 20  1  0
  9 10  1  0
 11 12  1  0
 11 21  1  0
 11 22  1  0
 12 13  1  0
 12 23  1  0
 12 24  1  0
 13 14  1  0
 13 16  1  0
 13 25  1  0
 14 15  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 16 17  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
M  END
>  <Name>  (7)
KEI-TRE-fa9ada3e-13
 
>  <G-TOT>  (7)
-35.224
 
>  <RESIDUE_1>  (7)
GLY(143)A
 
>  <RESIDUE_2>  (7)
SER(144)A
 
>  <RESIDUE_3>  (7)
GLN(189)A
 
>  <original SMILES>  (7)
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1
 
>  <ref_mols>  (7)
x0072_0
 
>  <ref_pdb>  (7)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-16
  THINK    52020    3D                        RALTEGRAVIR(30)
 
 53 55                        999 V2000
    5.8043   -5.4584   19.3445 C      0  0  0         999     1
    6.2610   -5.0608   20.7140 C      0  0  0         999     2
    6.7682   -5.9356   21.6787 N      0  0  0         999     3
    7.0700   -5.1832   22.8142 N      0  0  0         999  1621
    6.7399   -3.8144   22.5228 C      0  0  0         999     5
    6.2448   -3.7590   21.2206 O      0  0  0           1  1335
    6.8997   -2.6533   23.4542 C      0  0  0         999     7
    6.5957   -1.5429   23.0876 O      0  0  0         999  1823
    7.3839   -2.8475   24.7047 N      0  0  0         999     9
    7.5354   -1.7371   25.5931 C      0  0  0         999    10
    6.2459   -1.5281   26.3764 C      0  0  0         999    11
    8.6764   -2.0169   26.5626 C      0  0  0         999    12
    7.8443   -0.5040   24.8023 C      0  0  0         999    13
    7.4242    0.6872   25.2836 N      0  0  0           1  1823
    7.6376    1.9158   24.5198 C      0  0  0         999    15
    7.2159    3.2287   25.1024 C      0  0  0         999    16
    6.7040    3.2677   26.1962 O      0  0  0         999    17
    7.4082    4.3733   24.4032 N      0  0  0         999  1309
    7.0057    5.6274   24.9599 C      0  0  0         999    19
    6.6358    6.5716   23.8584 C      0  0  0         999    20
    5.3161    6.6049   23.3746 C      0  0  0         999    21
    4.9675    7.4908   22.3386 C      0  0  0         999    22
    5.9383    8.3442   21.7856 C      0  0  0         999    23
    5.5959    9.2131   20.7699 F      0  0  0         999    24
    7.2601    8.3120   22.2692 C      0  0  0         999    25
    7.6083    7.4265   23.3058 C      0  0  0         999    26
    8.2109    1.8832   23.2943 C      0  0  0         999    27
    8.4077    3.0996   22.6151 O      0  0  0         999    28
    8.6486    0.6092   22.6218 C      0  0  0         999    29
    9.0078    0.5767   21.4688 O      0  0  0           1  1621
    8.6056   -0.6558   23.5126 N      0  0  0         999    31
    9.2427   -1.8801   23.1376 C      0  0  0         999    32
    5.4627   -4.5808   18.8155 H      0  0  0         999    33
    6.6279   -5.9042   18.8064 H      0  0  0         999    34
    4.9960   -6.1700   19.4250 H      0  0  0         999    35
    7.6273   -3.7397   24.9976 H      0  0  0         999    36
    5.4297   -1.3285   25.6978 H      0  0  0         999    37
    6.3663   -0.6906   27.0477 H      0  0  0         999    38
    6.0264   -2.4173   26.9491 H      0  0  0         999    39
    9.5967   -2.1668   26.0170 H      0  0  0         999    40
    8.7906   -1.1782   27.2330 H      0  0  0         999    41
    8.4506   -2.9049   27.1344 H      0  0  0         999    42
    7.8188    4.3425   23.5247 H      0  0  0         999    43
    6.1523    5.4760   25.6042 H      0  0  0         999    44
    7.8204    6.0444   25.5332 H      0  0  0         999    45
    4.5904    5.9680   23.7871 H      0  0  0         999    46
    3.9816    7.5147   21.9784 H      0  0  0         999    47
    7.9857    8.9483   21.8565 H      0  0  0         999    48
    8.5938    7.4034   23.6676 H      0  0  0         999    49
    8.8197    2.8904   21.7734 H      0  0  0         999    50
    9.0811   -2.6203   23.9074 H      0  0  0         999    51
   10.3028   -1.7109   23.0188 H      0  0  0         999    52
    8.8266   -2.2320   22.2050 H      0  0  0         999    53
  1  2  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 15 16  1  0
 15 27  2  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 44  1  0
 19 45  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 21 46  1  0
 22 23  1  0
 22 47  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 48  1  0
 26 49  1  0
 27 28  1  0
 27 29  1  0
 28 50  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
M  END
>  <Name>  (8)
KEI-TRE-fa9ada3e-16
 
>  <G-TOT>  (8)
-34.604
 
>  <RESIDUE_1>  (8)
GLY(143)A
 
>  <RESIDUE_2>  (8)
GLU(166)A
 
>  <RESIDUE_3>  (8)
GLN(189)A
 
>  <original SMILES>  (8)
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
 
>  <ref_mols>  (8)
x0072_0
 
>  <ref_pdb>  (8)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-1
  THINK    52020    3D                        FORMOTEROL(32)
 
 49 50                        999 V2000
    5.7682   -3.1803   20.8489 O      0  0  0           1  1335
    5.5513   -2.0249   20.5644 C      0  0  0         999     2
    5.7531   -1.5894   19.2973 N      0  0  0         999     3
    5.5041   -0.2214   18.9611 C      0  0  0         999     4
    5.0468    0.6727   19.9481 C      0  0  0         999     5
    4.7987    2.0197   19.6176 C      0  0  0         999     6
    5.0092    2.4740   18.3015 C      0  0  0         999     7
    5.4661    1.5801   17.3148 C      0  0  0         999     8
    5.7142    0.2336   17.6435 C      0  0  0         999     9
    6.1727   -0.6593   16.6576 O      0  0  0           1  1344
    4.3139    2.9695   20.6697 C      0  2  0         999    11
    3.6964    3.7325   20.2137 H      0  0  0         999    12
    3.5584    2.2632   21.6247 O      0  0  0         999    13
    5.5126    3.6252   21.3514 C      0  0  0         999    14
    5.0570    4.5438   22.3786 N      0  0  0           3  1628
    6.1975    5.1714   23.0235 C      0  1  0         999    16
    5.8593    5.8577   23.7882 H      0  0  0         999    17
    7.0087    5.9360   21.9828 C      0  0  0         999    18
    7.0737    4.0992   23.6587 C      0  0  0         999    19
    8.2578    4.7347   24.3228 C      0  0  0         999    20
    8.1802    5.1256   25.6729 C      0  0  0         999    21
    9.2904    5.7240   26.2974 C      0  0  0         999    22
   10.4803    5.9314   25.5728 C      0  0  0         999    23
   11.5919    6.5306   26.1975 O      0  0  0         999    24
   12.6133    6.6053   25.2325 C      0  0  0         999    25
   10.5581    5.5394   24.2214 C      0  0  0         999    26
    9.4491    4.9400   23.5968 C      0  0  0         999    27
    5.2044   -1.3585   21.2998 H      0  0  0         999    28
    6.0691   -2.2075   18.6172 H      0  0  0         999    29
    4.8902    0.3337   20.9317 H      0  0  0         999    30
    4.8237    3.4787   18.0567 H      0  0  0         999    31
    5.6219    1.9181   16.3319 H      0  0  0         999    32
    6.2781   -1.5160   17.0804 H      0  0  0         999    33
    3.2612    2.8962   22.2850 H      0  0  0         999    34
    6.0902    4.1671   20.6160 H      0  0  0         999    35
    6.1321    2.8607   21.8027 H      0  0  0         999    36
    4.4810    5.2503   21.9618 H      0  0  0         999    37
    7.8620    6.4080   22.4507 H      0  0  0         999    38
    6.3845    6.6927   21.5264 H      0  0  0         999    39
    7.3525    5.2486   21.2210 H      0  0  0         999    40
    6.4987    3.5540   24.3950 H      0  0  0         999    41
    7.4160    3.4154   22.8923 H      0  0  0         999    42
    7.2923    4.9712   26.2158 H      0  0  0         999    43
    9.2319    6.0158   27.3046 H      0  0  0         999    44
   13.4913    7.0617   25.6638 H      0  0  0         999    45
   12.8578    5.6107   24.8888 H      0  0  0         999    46
   12.2756    7.2015   24.3955 H      0  0  0         999    47
   11.4452    5.6945   23.6793 H      0  0  0         999    48
    9.5077    4.6463   22.5897 H      0  0  0         999    49
  1  2  2  0
  2  3  1  0
  2 28  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 11  1  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 33  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 27  2  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 26  2  0
 23 24  1  0
 24 25  1  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
M  END
>  <Name>  (9)
KEI-TRE-fa9ada3e-1
 
>  <G-TOT>  (9)
-34.543
 
>  <RESIDUE_1>  (9)
GLY(143)A
 
>  <RESIDUE_2>  (9)
SER(144)A
 
>  <RESIDUE_3>  (9)
GLU(166)A
 
>  <original SMILES>  (9)
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
 
>  <ref_mols>  (9)
x0072_0
 
>  <ref_pdb>  (9)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-2
  THINK    52020    3D                        LEVALBUTEROL(1)
 
 38 38                        999 V2000
    7.2557   -0.3425   26.1453 O      0  0  0           1  1823
    7.0169   -0.7578   24.8224 C      0  0  0         999     2
    8.1097   -1.6804   24.3793 C      0  0  0         999     3
    7.9872   -3.0658   24.5844 C      0  0  0         999     4
    9.0144   -3.9329   24.1689 C      0  0  0         999     5
   10.1647   -3.4151   23.5479 C      0  0  0         999     6
   10.2881   -2.0280   23.3420 C      0  0  0         999     7
    9.2605   -1.1610   23.7567 C      0  0  0         999     8
    9.3832    0.2251   23.5491 O      0  0  0         999     9
    8.8824   -5.4078   24.3881 C      0  2  0         999    10
    9.8611   -5.8444   24.5224 H      0  0  0         999    11
    8.1048   -5.6417   25.5371 O      0  0  0           1   331
    8.2057   -6.0420   23.1800 C      0  0  0         999    13
    6.8875   -5.4678   22.9916 N      0  0  0           1  1309
    6.2435   -6.0715   21.8414 C      0  0  0         999    15
    4.8590   -5.4686   21.6435 C      0  0  0         999    16
    7.0872   -5.8178   20.5990 C      0  0  0         999    17
    6.1133   -7.5723   22.0654 C      0  0  0         999    18
    6.5396    0.2454   26.3966 H      0  0  0         999    19
    6.0697   -1.2743   24.7739 H      0  0  0         999    20
    6.9899    0.1053   24.1736 H      0  0  0         999    21
    7.1287   -3.4537   25.0479 H      0  0  0         999    22
   10.9309   -4.0625   23.2382 H      0  0  0         999    23
   11.1471   -1.6404   22.8793 H      0  0  0         999    24
    8.5875    0.6334   23.8980 H      0  0  0         999    25
    8.0379   -6.5924   25.6517 H      0  0  0         999    26
    8.1134   -7.1062   23.3387 H      0  0  0         999    27
    8.8040   -5.8620   22.2990 H      0  0  0         999    28
    6.3338   -5.6345   23.8073 H      0  0  0         999    29
    4.2516   -5.6428   22.5193 H      0  0  0         999    30
    4.3889   -5.9251   20.7852 H      0  0  0         999    31
    4.9519   -4.4053   21.4778 H      0  0  0         999    32
    8.0720   -6.2416   20.7284 H      0  0  0         999    33
    6.6109   -6.2732   19.7435 H      0  0  0         999    34
    7.1738   -4.7535   20.4363 H      0  0  0         999    35
    7.0901   -8.0107   22.2068 H      0  0  0         999    36
    5.6397   -8.0229   21.2057 H      0  0  0         999    37
    5.5093   -7.7525   22.9426 H      0  0  0         999    38
  1  2  1  0
  1 19  1  0
  2  3  1  0
  2 20  1  0
  2 21  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  6 23  1  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  9 25  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 12 26  1  0
 13 14  1  0
 13 27  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END
>  <Name>  (10)
KEI-TRE-fa9ada3e-2
 
>  <G-TOT>  (10)
-29.489
 
>  <RESIDUE_1>  (10)
CYS(44)A
 
>  <RESIDUE_2>  (10)
ASN(142)A
 
>  <RESIDUE_3>  (10)
GLN(189)A
 
>  <original SMILES>  (10)
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
 
>  <ref_mols>  (10)
x0072_0
 
>  <ref_pdb>  (10)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-3
  THINK    52020    3D                        GUAIFENESIN(38)
 
 28 28                        999 V2000
    5.9886   -2.9639   20.5934 O      0  0  0           1  1335
    6.7462   -3.1327   21.7670 C      0  0  0         999     2
    6.7453   -2.1324   22.7549 C      0  0  0         999     3
    7.5035   -2.3003   23.9282 C      0  0  0         999     4
    8.2631   -3.4686   24.1144 C      0  0  0         999     5
    8.2647   -4.4707   23.1257 C      0  0  0         999     6
    7.5057   -4.3032   21.9529 C      0  0  0         999     7
    7.5059   -5.3058   20.9658 O      0  0  0           1   312
    8.3410   -6.3395   21.4282 C      0  0  0         999     9
    5.3268   -1.7273   20.7042 C      0  0  0         999    10
    5.1046   -1.1303   19.3208 C      0  2  0         999    11
    4.4485    0.1079   19.4470 O      0  0  0         999  1309
    6.4418   -0.9244   18.6215 C      0  0  0         999    13
    6.2359   -0.3815   17.3398 O      0  0  0           1  1344
    6.1784   -1.2594   22.6171 H      0  0  0         999    15
    7.5020   -1.5525   24.6653 H      0  0  0         999    16
    8.8288   -3.5935   24.9901 H      0  0  0         999    17
    8.8323   -5.3432   23.2636 H      0  0  0         999    18
    8.3754   -7.1385   20.7023 H      0  0  0         999    19
    7.9555   -6.7206   22.3623 H      0  0  0         999    20
    9.3374   -5.9529   21.5829 H      0  0  0         999    21
    4.3727   -1.8738   21.1885 H      0  0  0         999    22
    5.9278   -1.0509   21.2940 H      0  0  0         999    23
    4.4937   -1.8013   18.7351 H      0  0  0         999    24
    4.3224    0.4591   18.5624 H      0  0  0         999    25
    7.0499   -0.2478   19.2035 H      0  0  0         999    26
    6.9486   -1.8738   18.5311 H      0  0  0         999    27
    7.0980   -0.2671   16.9332 H      0  0  0         999    28
  1  2  1  0
  1 10  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 15  1  0
  4  5  1  0
  4 16  1  0
  5  6  2  0
  5 17  1  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  8  9  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 11  1  0
 10 22  1  0
 10 23  1  0
 11 12  1  0
 11 13  1  0
 11 24  1  0
 12 25  1  0
 13 14  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END
>  <Name>  (11)
KEI-TRE-fa9ada3e-3
 
>  <G-TOT>  (11)
-26.083
 
>  <RESIDUE_1>  (11)
HIS(41)A
 
>  <RESIDUE_2>  (11)
GLY(143)A
 
>  <RESIDUE_3>  (11)
SER(144)A
 
>  <original SMILES>  (11)
COc1ccccc1OCC(O)CO
 
>  <ref_mols>  (11)
x0072_0
 
>  <ref_pdb>  (11)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-10
  THINK    52020    3D                        NELFINAVIR(2)
 
 85 88                        999 V2000
    8.2962   -4.7244   23.5575 O      0  0  0         999     1
    7.0950   -4.7494   23.6856 C      0  0  0         999     2
    6.4859   -5.3357   24.9218 C      0  0  0         999     3
    5.0874   -5.3695   25.0674 C      0  0  0         999     4
    4.5125   -5.9190   26.2278 C      0  0  0         999     5
    5.3367   -6.4353   27.2440 C      0  0  0         999     6
    6.7370   -6.4020   27.0995 C      0  0  0         999     7
    7.5625   -6.9170   28.1160 O      0  0  0           3   331
    7.3116   -5.8532   25.9383 C      0  0  0         999     9
    8.8010   -5.8189   25.7835 C      0  0  0         999    10
    6.2983   -4.2469   22.7112 N      0  0  0           1  1309
    6.8795   -3.6877   21.5300 C      0  2  0         999    12
    7.8280   -4.1651   21.3290 H      0  0  0         999    13
    5.9404   -3.9115   20.3504 C      0  0  0         999    14
    5.6744   -5.6897   20.0982 S      0  0  0         999    15
    4.9680   -6.2538   21.6739 C      0  0  0         999    16
    3.5745   -6.2417   21.8632 C      0  0  0         999    17
    3.0260   -6.6784   23.0835 C      0  0  0         999    18
    3.8698   -7.1271   24.1146 C      0  0  0         999    19
    5.2652   -7.1393   23.9261 C      0  0  0         999    20
    5.8141   -6.7040   22.7054 C      0  0  0         999    21
    7.0962   -2.1925   21.7303 C      0  1  0         999    22
    6.1515   -1.7037   21.9177 H      0  0  0         999    23
    7.6834   -1.6472   20.5733 O      0  0  0         999    24
    8.0232   -1.9717   22.9184 C      0  0  0         999    25
    7.4342   -2.5345   24.1191 N      0  0  0         999    26
    6.1531   -1.8653   24.3764 C      0  1  0         999    27
    5.4868   -2.0382   23.5441 H      0  0  0         999    28
    6.3907   -0.3931   24.5137 C      0  0  0         999    29
    6.6059    0.0749   25.6069 O      0  0  0           1  1823
    6.3647    0.4082   23.4205 N      0  0  0         999    31
    6.5920    1.8138   23.5587 C      0  0  0         999    32
    6.5102    2.4829   22.1919 C      0  0  0         999    33
    7.9757    2.0467   24.1530 C      0  0  0         999    34
    5.5360    2.4107   24.4803 C      0  0  0         999    35
    5.4979   -2.3916   25.6699 C      0  0  0         999    36
    6.4483   -2.4222   26.8781 C      0  2  0         999    37
    6.6073   -1.3944   27.1690 H      0  0  0         999    38
    5.8991   -3.1396   28.1050 C      0  0  0         999    39
    6.8526   -2.9655   29.2806 C      0  0  0         999    40
    8.2166   -3.5501   28.9360 C      0  0  0         999    41
    8.7964   -2.8379   27.7197 C      0  0  0         999    42
    7.8679   -3.0106   26.5237 C      0  2  0         999    43
    7.7346   -4.0745   26.3896 H      0  0  0         999    44
    8.4217   -2.4716   25.2056 C      0  0  0         999    45
    4.4710   -4.9843   24.3090 H      0  0  0         999    46
    3.4682   -5.9440   26.3351 H      0  0  0         999    47
    4.9080   -6.8453   28.1103 H      0  0  0         999    48
    8.4714   -6.8008   27.8280 H      0  0  0         999    49
    9.0580   -5.3662   24.8369 H      0  0  0         999    50
    9.1880   -6.8277   25.8144 H      0  0  0         999    51
    9.2336   -5.2421   26.5881 H      0  0  0         999    52
    5.3335   -4.2674   22.8141 H      0  0  0         999    53
    4.9926   -3.4324   20.5516 H      0  0  0         999    54
    6.3760   -3.4841   19.4594 H      0  0  0         999    55
    2.9433   -5.9068   21.0939 H      0  0  0         999    56
    1.9848   -6.6690   23.2240 H      0  0  0         999    57
    3.4599   -7.4524   25.0250 H      0  0  0         999    58
    5.8963   -7.4738   24.6966 H      0  0  0         999    59
    6.8547   -6.7144   22.5642 H      0  0  0         999    60
    7.8074   -0.7073   20.7278 H      0  0  0         999    61
    8.9725   -2.4505   22.7264 H      0  0  0         999    62
    8.1793   -0.9116   23.0591 H      0  0  0         999    63
    6.1911    0.0285   22.5446 H      0  0  0         999    64
    5.5318    2.3240   21.7613 H      0  0  0         999    65
    6.6853    3.5437   22.3014 H      0  0  0         999    66
    7.2613    2.0614   21.5410 H      0  0  0         999    67
    8.0442    1.5755   25.1232 H      0  0  0         999    68
    8.1465    3.1076   24.2569 H      0  0  0         999    69
    8.7228    1.6254   23.4967 H      0  0  0         999    70
    5.5872    1.9418   25.4529 H      0  0  0         999    71
    5.7108    3.4720   24.5847 H      0  0  0         999    72
    4.5561    2.2485   24.0556 H      0  0  0         999    73
    4.6443   -1.7737   25.9091 H      0  0  0         999    74
    5.1474   -3.3970   25.4884 H      0  0  0         999    75
    5.7887   -4.1916   27.8859 H      0  0  0         999    76
    4.9352   -2.7240   28.3611 H      0  0  0         999    77
    6.4523   -3.4754   30.1450 H      0  0  0         999    78
    6.9592   -1.9138   29.5029 H      0  0  0         999    79
    8.8835   -3.4233   29.7769 H      0  0  0         999    80
    8.1104   -4.6031   28.7188 H      0  0  0         999    81
    9.7636   -3.2586   27.4864 H      0  0  0         999    82
    8.9063   -1.7861   27.9391 H      0  0  0         999    83
    9.2932   -3.0449   24.9261 H      0  0  0         999    84
    8.7153   -1.4416   25.3477 H      0  0  0         999    85
  1  2  2  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  4 46  1  0
  5  6  1  0
  5 47  1  0
  6  7  2  0
  6 48  1  0
  7  9  1  0
  7  8  1  0
  8 49  1  0
  9 10  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 12  1  0
 11 53  1  0
 12 13  1  0
 12 14  1  0
 12 22  1  0
 14 15  1  0
 14 54  1  0
 14 55  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 56  1  0
 18 19  1  0
 18 57  1  0
 19 20  2  0
 19 58  1  0
 20 21  1  0
 20 59  1  0
 21 60  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 24 61  1  0
 25 26  1  0
 25 62  1  0
 25 63  1  0
 26 27  1  0
 26 45  1  0
 27 28  1  0
 27 29  1  0
 27 36  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 64  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 37  1  0
 36 74  1  0
 36 75  1  0
 37 38  1  0
 37 39  1  0
 37 43  1  0
 39 40  1  0
 39 76  1  0
 39 77  1  0
 40 41  1  0
 40 78  1  0
 40 79  1  0
 41 42  1  0
 41 80  1  0
 41 81  1  0
 42 43  1  0
 42 82  1  0
 42 83  1  0
 43 44  1  0
 43 45  1  0
 45 84  1  0
 45 85  1  0
M  END
>  <Name>  (12)
KEI-TRE-fa9ada3e-10
 
>  <G-TOT>  (12)
-20.327
 
>  <RESIDUE_1>  (12)
CYS(44)A
 
>  <RESIDUE_2>  (12)
ASN(142)A
 
>  <RESIDUE_3>  (12)
GLN(189)A
 
>  <original SMILES>  (12)
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
 
>  <ref_mols>  (12)
x0072_0
 
>  <ref_pdb>  (12)
x1093_0
 
$$$$
KEI-TRE-fa9ada3e-6
  THINK    52020    3D                        BOCEPREVIR(4)
 
 82 84                        999 V2000
    7.5195    1.0593   22.6083 O      0  0  0         999     1
    6.6347    0.3848   23.0792 C      0  0  0         999     2
    5.3451    0.7891   22.9771 N      0  0  0         999     3
    4.9032    2.0235   22.3028 C      0  1  0         999     4
    5.1353    1.9737   21.2489 H      0  0  0         999     5
    5.5830    3.2045   22.9231 C      0  0  0         999     6
    5.9207    3.1554   24.0818 O      0  0  0         999  1823
    5.8178    4.3197   22.1897 N      0  0  0           3  1628
    6.4674    5.4446   22.7876 C      0  2  0         999     9
    7.9498    5.3161   22.6238 C      0  0  0         999    10
    8.6407    6.3034   22.5376 O      0  0  0         999    11
    8.5697    3.9542   22.5672 C      0  0  0         999    12
    7.8720    2.9712   22.6463 O      0  0  0         999  1628
    9.9113    3.8236   22.4289 N      0  0  0           1  1822
    5.9922    6.7227   22.1087 C      0  0  0         999    15
    4.4842    6.8657   22.2688 C      0  0  0         999    16
    3.9807    8.1590   21.5756 C      0  0  0         999    17
    3.2359    7.3022   20.5220 C      0  0  0         999    18
    3.7394    6.0121   21.2122 C      0  0  0         999    19
    3.3735    2.1412   22.5041 C      0  1  0         999    20
    3.1391    1.5595   21.6252 H      0  0  0         999    21
    1.9518    2.0740   23.0551 C      0  0  0         999    22
    0.9770    1.5199   22.0239 C      0  0  0         999    23
    2.9820    1.0286   23.4728 C      0  1  0         999    24
    3.2947    1.5800   24.3473 H      0  0  0         999    25
    4.1891    0.0550   23.5254 C      0  0  0         999    26
    1.4794    3.1157   24.0609 C      0  0  0         999    27
    6.9611   -0.8994   23.7763 C      0  2  0         999    28
    6.2203   -1.0981   24.5371 H      0  0  0         999    29
    6.9647   -1.9680   22.8262 N      0  0  0         999    30
    6.6230   -3.2170   23.2260 C      0  0  0         999    31
    6.3253   -3.4223   24.3785 O      0  0  0         999    32
    6.6150   -4.2357   22.3323 N      0  0  0           1  1309
    6.2591   -5.5542   22.7563 C      0  0  0         999    34
    6.3256   -6.5086   21.5713 C      0  0  0         999    35
    7.2301   -6.0183   23.8344 C      0  0  0         999    36
    4.8440   -5.5417   23.3193 C      0  0  0         999    37
    8.3358   -0.7906   24.4227 C      0  0  0         999    38
    8.6805   -2.0915   25.1365 C      0  0  0         999    39
    8.3315    0.3517   25.4303 C      0  0  0         999    40
    9.3790   -0.5126   23.3481 C      0  0  0         999    41
    5.5450    4.3550   21.2594 H      0  0  0         999    42
    6.2235    5.4837   23.8394 H      0  0  0         999    43
   10.3118    2.9410   22.3934 H      0  0  0         999    44
   10.4715    4.6131   22.3652 H      0  0  0         999    45
    6.2383    6.6832   21.0580 H      0  0  0         999    46
    6.4824    7.5727   22.5600 H      0  0  0         999    47
    4.1282    6.7340   23.2800 H      0  0  0         999    48
    3.2777    8.6809   22.2078 H      0  0  0         999    49
    4.7649    8.7823   21.1707 H      0  0  0         999    50
    3.6905    7.4155   19.5490 H      0  0  0         999    51
    2.1625    7.4215   20.5286 H      0  0  0         999    52
    2.9175    5.4776   21.6655 H      0  0  0         999    53
    4.3843    5.4008   20.5982 H      0  0  0         999    54
   -0.0191    1.4835   22.4400 H      0  0  0         999    55
    0.9779    2.1563   21.1518 H      0  0  0         999    56
    1.2837    0.5237   21.7408 H      0  0  0         999    57
    4.3877   -0.2221   24.5503 H      0  0  0         999    58
    3.9875   -0.8242   22.9313 H      0  0  0         999    59
    0.4553    2.9141   24.3394 H      0  0  0         999    60
    2.1050    3.0743   24.9406 H      0  0  0         999    61
    1.5450    4.0984   23.6185 H      0  0  0         999    62
    7.2099   -1.8000   21.9024 H      0  0  0         999    63
    6.8492   -4.0706   21.4054 H      0  0  0         999    64
    5.6401   -6.1883   20.8003 H      0  0  0         999    65
    6.0585   -7.5031   21.8975 H      0  0  0         999    66
    7.3306   -6.5188   21.1753 H      0  0  0         999    67
    7.1909   -5.3474   24.6800 H      0  0  0         999    68
    6.9610   -7.0139   24.1544 H      0  0  0         999    69
    8.2327   -6.0297   23.4327 H      0  0  0         999    70
    4.7870   -4.8669   24.1608 H      0  0  0         999    71
    4.5774   -6.5376   23.6408 H      0  0  0         999    72
    4.1563   -5.2167   22.5525 H      0  0  0         999    73
    9.6555   -2.0143   25.5944 H      0  0  0         999    74
    7.9411   -2.2888   25.8987 H      0  0  0         999    75
    8.6837   -2.9014   24.4221 H      0  0  0         999    76
    9.3027    0.4382   25.8953 H      0  0  0         999    77
    7.5873    0.1579   26.1888 H      0  0  0         999    78
    8.0941    1.2755   24.9232 H      0  0  0         999    79
   10.3589   -0.4333   23.7960 H      0  0  0         999    80
    9.3775   -1.3193   22.6299 H      0  0  0         999    81
    9.1384    0.4137   22.8468 H      0  0  0         999    82
  1  2  2  0
  2 28  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
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  6  7  2  0
  6  8  1  0
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 41 80  1  0
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 41 82  1  0
M  END
>  <Name>  (13)
KEI-TRE-fa9ada3e-6
 
>  <G-TOT>  (13)
-19.049
 
>  <RESIDUE_1>  (13)
ASN(142)A
 
>  <RESIDUE_2>  (13)
GLU(166)A
 
>  <RESIDUE_3>  (13)
GLN(189)A
 
>  <original SMILES>  (13)
CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
 
>  <ref_mols>  (13)
x0072_0
 
>  <ref_pdb>  (13)
x1093_0
 
$$$$
