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)

$$$$
PET-SGC-1c3a473d-1
  THINK    52020    3D                        PET-SGC-1C3A473D-1(69)
 
 48 50                        999 V2000
    5.7540   -5.4311   20.3028 C      0  0  0         999     1
    7.0134   -5.6842   21.0775 C      0  0  0         999     2
    7.9841   -6.1452   20.5204 O      0  0  0           1   312
    7.0641   -5.3959   22.4037 N      0  0  0           1  1309
    8.2711   -5.6408   23.1356 C      0  0  0         999     5
    8.3839   -4.6582   24.2976 C      0  0  0         999     6
    8.4041   -3.2603   23.7561 C      0  0  0         999     7
    7.2890   -2.4425   23.5523 C      0  0  0         999     8
    7.7524   -1.2303   23.0335 N      0  0  0         999  1309
    9.1485   -1.2687   22.9148 C      0  0  0         999    10
   10.0925   -0.3262   22.4616 C      0  0  0         999    11
    9.6362    1.0218   21.9884 C      0  0  0         999    12
   10.7119    2.0360   22.2441 C      0  0  0         999    13
   11.8722    1.6923   22.2274 O      0  0  0         999  1621
   10.3860    3.3311   22.4910 N      0  0  0           1  1624
   11.4173    4.2956   22.7345 C      0  0  0         999    16
   11.0933    5.6508   22.9679 C      0  0  0         999    17
   12.0265    6.6078   23.1955 N      0  0  0         999  1344
   13.3327    6.2362   23.1928 C      0  0  0         999    19
   13.7418    4.9015   22.9732 C      0  0  0         999    20
   12.7724    3.9089   22.7428 C      0  0  0         999    21
   13.1691    2.4790   22.5133 C      0  0  0         999    22
   11.4658   -0.6491   22.4526 C      0  0  0         999    23
   11.8963   -1.9153   22.8963 C      0  0  0         999    24
   13.2435   -2.2311   22.8875 F      0  0  0         999    25
   10.9518   -2.8585   23.3507 C      0  0  0         999    26
    9.5784   -2.5348   23.3606 C      0  0  0         999    27
    4.9985   -5.0201   20.9601 H      0  0  0         999    28
    5.9582   -4.7280   19.5062 H      0  0  0         999    29
    5.3978   -6.3611   19.8804 H      0  0  0         999    30
    6.2863   -5.0253   22.8541 H      0  0  0         999    31
    8.2586   -6.6511   23.5201 H      0  0  0         999    32
    9.1208   -5.5174   22.4768 H      0  0  0         999    33
    9.3001   -4.8467   24.8424 H      0  0  0         999    34
    7.5356   -4.7791   24.9601 H      0  0  0         999    35
    6.2864   -2.6932   23.7515 H      0  0  0         999    36
    7.1917   -0.4730   22.7905 H      0  0  0         999    37
    9.4284    0.9784   20.9263 H      0  0  0         999    38
    8.7381    1.3055   22.5210 H      0  0  0         999    39
    9.4522    3.6030   22.5034 H      0  0  0         999    40
   10.0788    5.9308   22.9657 H      0  0  0         999    41
   14.0673    6.9697   23.3610 H      0  0  0         999    42
   14.7646    4.6527   22.9819 H      0  0  0         999    43
   12.2834    1.8779   22.3569 H      0  0  0         999    44
   13.7055    2.1117   23.3788 H      0  0  0         999    45
   13.8069    2.4180   21.6404 H      0  0  0         999    46
   12.1699    0.0550   22.1138 H      0  0  0         999    47
   11.2721   -3.8043   23.6811 H      0  0  0         999    48
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 10 27  2  0
 11 12  1  0
 11 23  2  0
 12 13  1  0
 12 38  1  0
 12 39  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 40  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 41  1  0
 18 19  1  0
 19 20  2  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 22  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 48  1  0
M  END
>  <Name>  (2)
PET-SGC-1c3a473d-1
 
>  <G-TOT>  (2)
-56.193
 
>  <RESIDUE_1>  (2)
HIS(41)A
 
>  <RESIDUE_2>  (2)
ASN(142)A
 
>  <RESIDUE_3>  (2)
GLU(166)A
 
>  <original SMILES>  (2)
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12
 
>  <ref_mols>  (2)
x0104_0,x0107_0
 
>  <ref_pdb>  (2)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-7
  THINK    52020    3D                        NIM-NMI-8BB27A2B-7(1)
 
 57 59                        999 V2000
    5.7286   -1.5180   19.4057 C      0  0  0         999     1
    6.2282   -0.2928   19.5978 C      0  0  0         999     2
    7.0968   -0.0166   20.7853 C      0  0  0         999     3
    7.5486    1.0904   20.9587 O      0  0  0         999     4
    7.3763   -1.0079   21.6657 N      0  0  0         999     5
    6.8365   -2.3157   21.4589 C      0  0  0         999     6
    6.0363   -2.6870   20.4352 N      0  0  0         999     7
    5.7366   -3.9465   20.5644 O      0  0  0           1  1335
    6.3286   -4.4689   21.6865 C      0  0  0         999     9
    7.0549   -3.4660   22.3111 C      0  0  0         999    10
    6.2100   -5.8848   22.1580 C      0  0  0         999    11
    5.3245   -6.6603   21.1915 C      0  0  0         999    12
    7.5927   -6.5221   22.2008 C      0  0  0         999    13
    5.5923   -5.9101   23.5498 C      0  0  0         999    14
    8.2086   -0.7467   22.7988 C      0  2  0         999    15
    9.2042    0.3180   22.4575 C      0  0  0         999    16
    8.9188    1.1584   21.6381 O      0  0  0           1  1621
   10.4162    0.3386   23.0631 N      0  0  0         999    18
   11.3631    1.3578   22.7328 C      0  0  0         999    19
   11.0369    2.3381   21.7792 C      0  0  0         999    20
    9.6976    2.3151   21.1110 C      0  0  0         999    21
   11.9682    3.3408   21.4526 C      0  0  0         999    22
   13.2266    3.3640   22.0792 C      0  0  0         999    23
   13.5542    2.3828   23.0340 C      0  0  0         999    24
   12.6225    1.3808   23.3614 C      0  0  0         999    25
   13.0368    0.1397   24.5727 Cl     0  0  0         999    26
    7.3606   -0.2857   23.9430 C      0  0  0         999    27
    6.0328   -0.7270   24.0622 C      0  0  0         999    28
    5.2770   -0.2589   25.1513 C      0  0  0         999    29
    5.8833    0.6156   26.0756 C      0  0  0         999    30
    7.1640    1.0372   25.9641 N      0  0  0           1  1823
    7.8895    0.5948   24.9091 C      0  0  0         999    32
    5.1193   -1.7117   18.5728 H      0  0  0         999    33
    5.9454   -2.2863   20.0876 H      0  0  0         999    34
    6.0113    0.4756   18.9159 H      0  0  0         999    35
    7.6257   -3.5264   23.1904 H      0  0  0         999    36
    5.2295   -7.6851   21.5188 H      0  0  0         999    37
    5.7653   -6.6385   20.2058 H      0  0  0         999    38
    4.3467   -6.2034   21.1566 H      0  0  0         999    39
    7.5177   -7.5446   22.5399 H      0  0  0         999    40
    8.0264   -6.5036   21.2118 H      0  0  0         999    41
    8.2228   -5.9651   22.8786 H      0  0  0         999    42
    5.5040   -6.9291   23.8961 H      0  0  0         999    43
    4.6123   -5.4575   23.5148 H      0  0  0         999    44
    6.2197   -5.3538   24.2303 H      0  0  0         999    45
    8.7299   -1.6503   23.0783 H      0  0  0         999    46
   10.6414   -0.3382   23.7205 H      0  0  0         999    47
    9.6246    3.1371   20.4144 H      0  0  0         999    48
    9.5780    1.3828   20.5793 H      0  0  0         999    49
    8.9216    2.4057   21.8570 H      0  0  0         999    50
   11.7232    4.0723   20.7403 H      0  0  0         999    51
   13.9215    4.1123   21.8351 H      0  0  0         999    52
   14.4941    2.3989   23.5019 H      0  0  0         999    53
    5.6170   -1.3867   23.3589 H      0  0  0         999    54
    4.2773   -0.5559   25.2740 H      0  0  0         999    55
    5.3140    0.9562   26.8896 H      0  0  0         999    56
    8.8827    0.9199   24.8068 H      0  0  0         999    57
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 52  1  0
 24 25  1  0
 24 53  1  0
 25 26  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 54  1  0
 29 30  1  0
 29 55  1  0
 30 31  2  0
 30 56  1  0
 31 32  1  0
 32 57  1  0
M  END
>  <Name>  (3)
NIM-NMI-8bb27a2b-7
 
>  <G-TOT>  (3)
-53.549
 
>  <RESIDUE_1>  (3)
GLY(143)A
 
>  <RESIDUE_2>  (3)
GLU(166)A
 
>  <RESIDUE_3>  (3)
GLN(189)A
 
>  <original SMILES>  (3)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1
 
>  <ref_mols>  (3)
x0434_0
 
>  <ref_pdb>  (3)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-15
  THINK    52020    3D                        GAB-REV-4A4E2FF3-15(24)
 
 48 51                        999 V2000
    5.5175   -5.7878   20.4276 C      0  0  0         999     1
    6.8504   -5.8921   21.1036 C      0  0  0         999     2
    7.7914   -6.3676   20.5135 O      0  0  0           1   312
    7.0002   -5.4532   22.3773 N      0  0  0           1  1309
    8.2773   -5.5578   23.0139 C      0  0  0         999     5
    8.4530   -4.4256   24.0180 C      0  0  0         999     6
    8.3630   -3.1154   23.2988 C      0  0  0         999     7
    7.1968   -2.3854   23.0659 C      0  0  0         999     8
    7.5601   -1.2350   22.3617 N      0  0  0         999     9
    8.9436   -1.2258   22.1544 C      0  0  0         999    10
    9.8030   -0.3126   21.5177 C      0  0  0         999    11
    9.2468    0.9353   20.9045 C      0  0  0         999    12
    9.2346    1.9852   21.8765 N      0  0  0         999  1624
   10.3686    2.8489   21.9953 C      0  0  0         999    14
   10.4958    3.9284   22.8750 N      0  0  0           1  1624
   11.7324    4.5472   22.7022 C      0  0  0         999    16
   12.3511    5.6522   23.3135 C      0  0  0         999    17
   13.6428    6.0463   22.9162 C      0  0  0         999    18
   14.3169    5.3349   21.9066 C      0  0  0         999    19
   13.6984    4.2287   21.2936 C      0  0  0         999    20
   12.4069    3.8341   21.6922 C      0  0  0         999    21
   11.5469    2.7685   21.2511 C      0  0  0         999    22
   11.1858   -0.5708   21.4568 C      0  0  0         999    23
   11.7101   -1.7421   22.0318 C      0  0  0         999    24
   13.0669   -1.9946   21.9719 F      0  0  0         999    25
   10.8500   -2.6573   22.6698 C      0  0  0         999    26
    9.4673   -2.3985   22.7316 C      0  0  0         999    27
    4.8014   -5.3407   21.1028 H      0  0  0         999    28
    5.6106   -5.1720   19.5448 H      0  0  0         999    29
    5.1789   -6.7739   20.1448 H      0  0  0         999    30
    6.2462   -5.0708   22.8546 H      0  0  0         999    31
    8.3450   -6.5061   23.5277 H      0  0  0         999    32
    9.0556   -5.4989   22.2665 H      0  0  0         999    33
    9.4211   -4.5105   24.4911 H      0  0  0         999    34
    7.6764   -4.4815   24.7683 H      0  0  0         999    35
    6.2256   -2.6519   23.3645 H      0  0  0         999    36
    6.9460   -0.5459   22.0618 H      0  0  0         999    37
    9.8631    1.2290   20.0665 H      0  0  0         999    38
    8.2385    0.7501   20.5619 H      0  0  0         999    39
    8.4619    2.1109   22.4505 H      0  0  0         999    40
    9.8203    4.2065   23.5136 H      0  0  0         999    41
   11.8488    6.1841   24.0680 H      0  0  0         999    42
   14.1036    6.8718   23.3738 H      0  0  0         999    43
   15.2809    5.6291   21.6103 H      0  0  0         999    44
   14.2005    3.6972   20.5390 H      0  0  0         999    45
   11.7656    2.0608   20.5065 H      0  0  0         999    46
   11.8268    0.1122   20.9813 H      0  0  0         999    47
   11.2412   -3.5326   23.0989 H      0  0  0         999    48
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 10 27  2  0
 11 12  1  0
 11 23  2  0
 12 13  1  0
 12 38  1  0
 12 39  1  0
 13 14  1  0
 13 40  1  0
 14 22  2  0
 14 15  1  0
 15 16  1  0
 15 41  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 22  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 48  1  0
M  END
>  <Name>  (4)
GAB-REV-4a4e2ff3-15
 
>  <G-TOT>  (4)
-53.074
 
>  <RESIDUE_1>  (4)
HIS(41)A
 
>  <RESIDUE_2>  (4)
ASN(142)A
 
>  <RESIDUE_3>  (4)
GLU(166)A
 
>  <original SMILES>  (4)
CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12
 
>  <ref_mols>  (4)
x0104_0
 
>  <ref_pdb>  (4)
x1093_0
 
$$$$
PET-SGC-276eba5a-1
  THINK    52020    3D                        PET-SGC-276EBA5A-1(5)
 
 52 54                        999 V2000
   12.2541    5.5903   23.0892 C      0  0  0         999     1
   10.7719    5.7417   23.2403 C      0  0  0         999     2
   10.2176    6.8970   23.8192 C      0  0  0         999     3
    8.8155    6.9981   23.9283 C      0  0  0         999     4
    7.9692    6.0301   23.5078 N      0  0  0         999     5
    8.5031    4.9125   22.9598 C      0  0  0         999     6
    9.8938    4.7341   22.8084 C      0  0  0         999     7
   10.4059    3.5363   22.2191 N      0  0  0           1  1822
    9.5539    2.5655   21.8087 C      0  0  0         999     9
    8.3619    2.7117   21.9414 O      0  0  0         999    10
   10.0900    1.3111   21.1915 C      0  0  0         999    11
   10.3373    0.2901   22.2587 C      0  0  0         999    12
   11.5929    0.2205   22.8879 C      0  0  0         999    13
   11.8271   -0.7396   23.8903 C      0  0  0         999    14
   13.1647   -0.8121   24.5590 C      0  0  0         999    15
   14.2817   -0.8724   25.1175 N      0  0  0         999    16
   10.8052   -1.6306   24.2642 C      0  0  0         999    17
    9.5479   -1.5618   23.6350 C      0  0  0         999    18
    9.3136   -0.6014   22.6334 C      0  0  0         999    19
    7.9752   -0.5272   21.9657 C      0  0  0         999    20
    7.3807   -1.8279   21.9341 N      0  0  0         999    21
    6.5440   -2.1550   20.9195 C      0  0  0         999    22
    6.0340   -3.2499   20.8866 O      0  0  0           1  1335
    6.2807   -1.2546   19.9416 N      0  0  0         999    24
    5.3597   -1.4896   18.7515 C      0  0  0         999    25
    6.1325   -1.3104   17.4515 C      0  0  0         999    26
    6.6943    0.1034   17.3698 O      0  0  0           1  1344
    7.6330    0.3592   18.5425 C      0  0  0         999    28
    6.8794    0.2013   19.8566 C      0  0  0         999    29
   12.4751    4.6401   22.6258 H      0  0  0         999    30
   12.7201    5.6319   24.0627 H      0  0  0         999    31
   12.6364    6.3899   22.4718 H      0  0  0         999    32
   10.8374    7.6710   24.1645 H      0  0  0         999    33
    8.4089    7.8666   24.3563 H      0  0  0         999    34
    7.8575    4.1500   22.6355 H      0  0  0         999    35
   11.3630    3.4184   22.1124 H      0  0  0         999    36
    9.3710    0.9233   20.4849 H      0  0  0         999    37
   11.0166    1.5285   20.6803 H      0  0  0         999    38
   12.3566    0.8855   22.6097 H      0  0  0         999    39
   10.9806   -2.3468   25.0121 H      0  0  0         999    40
    8.7848   -2.2278   23.9132 H      0  0  0         999    41
    7.3360    0.1460   22.5180 H      0  0  0         999    42
    8.0962   -0.1622   20.9564 H      0  0  0         999    43
    7.5755   -2.4716   22.6340 H      0  0  0         999    44
    4.9640   -2.4935   18.7977 H      0  0  0         999    45
    4.5443   -0.7816   18.7843 H      0  0  0         999    46
    5.4707   -1.4814   16.6149 H      0  0  0         999    47
    6.9452   -2.0214   17.4165 H      0  0  0         999    48
    8.0270    1.3624   18.4732 H      0  0  0         999    49
    8.4479   -0.3487   18.5093 H      0  0  0         999    50
    7.5592    0.3591   20.6812 H      0  0  0         999    51
    6.0791    0.9253   19.9037 H      0  0  0         999    52
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 33  1  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  6  7  2  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  8 36  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 17  1  0
 15 16  3  0
 17 18  2  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 19 20  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 29  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
 28 29  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
M  END
>  <Name>  (5)
PET-SGC-276eba5a-1
 
>  <G-TOT>  (5)
-53.034
 
>  <RESIDUE_1>  (5)
GLY(143)A
 
>  <RESIDUE_2>  (5)
SER(144)A
 
>  <RESIDUE_3>  (5)
GLN(189)A
 
>  <original SMILES>  (5)
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1
 
>  <ref_mols>  (5)
x0107_0,x1249_0
 
>  <ref_pdb>  (5)
x1093_0
 
$$$$
TAM-UNI-c140e31a-6
  THINK    52020    3D                        TAM-UNI-C140E31A-6(77)
 
 42 44                        999 V2000
    8.9162   -6.9279   22.5417 N      0  0  0         999   312
    7.7650   -5.7717   22.3480 S      0  0  0         999     2
    7.6410   -5.4629   20.9573 O      0  0  0           1   312
    6.5134   -6.2440   22.8535 O      0  0  0         999   312
    8.2666   -4.2765   23.2462 C      0  0  0         999     5
    7.9306   -4.1248   24.6030 C      0  0  0         999     6
    8.3187   -2.9656   25.2997 C      0  0  0         999     7
    9.0430   -1.9572   24.6401 C      0  0  0         999     8
    9.4556   -0.7786   25.4790 C      0  0  0         999     9
    9.9396    0.4256   24.6456 C      0  0  0         999    10
   10.7456    0.0401   23.3903 C      0  0  0         999    11
   10.0909   -1.0628   22.5353 N      0  0  0         999    12
   10.1677   -1.0942   21.1077 C      0  0  0         999    13
    8.9987   -0.3586   20.5304 C      0  0  0         999    14
    8.5152    0.5637   21.1428 O      0  0  0           1  1621
    8.4868   -0.7243   19.3303 N      0  0  0         999    16
    7.3700   -0.0177   18.7840 C      0  0  0         999    17
    6.8079    1.0640   19.4812 C      0  0  0         999    18
    5.7068    1.7207   18.9040 C      0  0  0         999    19
    5.2268    1.2767   17.6550 C      0  0  0         999    20
    5.7713    0.2379   16.9807 N      0  0  0           1  1344
    6.8254   -0.4019   17.5414 C      0  0  0         999    22
    9.3650   -2.1014   23.3417 C      0  0  0         999    23
    8.9927   -3.2676   22.5853 C      0  0  0         999    24
    8.6524   -7.7586   22.0514 H      0  0  0         999    25
    9.7868   -6.5926   22.1816 H      0  0  0         999    26
    7.3897   -4.8773   25.0968 H      0  0  0         999    27
    8.0672   -2.8536   26.3130 H      0  0  0         999    28
   10.2444   -1.0825   26.1510 H      0  0  0         999    29
    8.6065   -0.4659   26.0688 H      0  0  0         999    30
   10.5463    1.0643   25.2705 H      0  0  0         999    31
    9.0729    0.9875   24.3303 H      0  0  0         999    32
   10.8881    0.9199   22.7803 H      0  0  0         999    33
   11.7164   -0.3109   23.7077 H      0  0  0         999    34
   11.0838   -0.6207   20.7869 H      0  0  0         999    35
   10.1529   -2.1193   20.7678 H      0  0  0         999    36
    8.8779   -1.4654   18.8417 H      0  0  0         999    37
    7.1980    1.3731   20.4058 H      0  0  0         999    38
    5.2496    2.5283   19.3951 H      0  0  0         999    39
    4.4079    1.7761   17.2278 H      0  0  0         999    40
    7.2530   -1.2143   17.0319 H      0  0  0         999    41
    9.2541   -3.3632   21.5728 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  8 23  2  0
  9 10  1  0
  9 29  1  0
  9 30  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
 12 23  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 37  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 22 41  1  0
 23 24  1  0
 24 42  1  0
M  END
>  <Name>  (6)
TAM-UNI-c140e31a-6
 
>  <G-TOT>  (6)
-52.244
 
>  <RESIDUE_1>  (6)
HIS(41)A
 
>  <RESIDUE_2>  (6)
SER(144)A
 
>  <RESIDUE_3>  (6)
GLU(166)A
 
>  <original SMILES>  (6)
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (6)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (6)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-6
  THINK    52020    3D                        NIM-NMI-8BB27A2B-6(1)
 
 60 62                        999 V2000
    5.7358   -1.5252   19.3998 C      0  0  0         999     1
    6.2337   -0.2993   19.5920 C      0  0  0         999     2
    7.1010   -0.0214   20.7801 C      0  0  0         999     3
    7.5520    1.0858   20.9529 O      0  0  0         999     4
    7.3798   -1.0119   21.6616 N      0  0  0         999     5
    6.8423   -2.3207   21.4539 C      0  0  0         999     6
    6.0378   -2.6909   20.4331 N      0  0  0         999     7
    5.7420   -3.9515   20.5604 O      0  0  0           1  1335
    6.3408   -4.4757   21.6781 C      0  0  0         999     9
    7.0679   -3.4730   22.3017 C      0  0  0         999    10
    6.2285   -5.8932   22.1459 C      0  0  0         999    11
    5.3398   -6.6682   21.1819 C      0  0  0         999    12
    7.6128   -6.5271   22.1799 C      0  0  0         999    13
    5.6178   -5.9242   23.5409 C      0  0  0         999    14
    8.2092   -0.7493   22.7963 C      0  2  0         999    15
    9.2067    0.3136   22.4559 C      0  0  0         999    16
    8.9196    1.1602   21.6434 O      0  0  0           1  1621
   10.4222    0.3261   23.0544 N      0  0  0         999    18
   11.3709    1.3440   22.7252 C      0  0  0         999    19
   11.0407    2.3348   21.7838 C      0  0  0         999    20
    9.6954    2.3237   21.1271 C      0  0  0         999    21
   11.9737    3.3361   21.4582 C      0  0  0         999    22
   13.2376    3.3478   22.0739 C      0  0  0         999    23
   13.5692    2.3566   23.0167 C      0  0  0         999    24
   12.6358    1.3557   23.3431 C      0  0  0         999    25
   12.9877    0.3028   24.3473 C      0  0  0         999    26
    7.3582   -0.2854   23.9373 C      0  0  0         999    27
    6.0287   -0.7229   24.0513 C      0  0  0         999    28
    5.2700   -0.2523   25.1374 C      0  0  0         999    29
    5.8754    0.6207   26.0640 C      0  0  0         999    30
    7.1576    1.0384   25.9573 N      0  0  0           1  1823
    7.8858    0.5939   24.9049 C      0  0  0         999    32
    5.1275   -1.7201   18.5665 H      0  0  0         999    33
    5.9530   -2.2930   20.0823 H      0  0  0         999    34
    6.0164    0.4685   18.9095 H      0  0  0         999    35
    7.6434   -3.5342   23.1779 H      0  0  0         999    36
    5.2490   -7.6942   21.5069 H      0  0  0         999    37
    5.7755   -6.6426   20.1941 H      0  0  0         999    38
    4.3605   -6.2136   21.1535 H      0  0  0         999    39
    7.5422   -7.5508   22.5165 H      0  0  0         999    40
    8.0414   -6.5048   21.1887 H      0  0  0         999    41
    8.2450   -5.9707   22.8559 H      0  0  0         999    42
    5.5338   -6.9444   23.8848 H      0  0  0         999    43
    4.6366   -5.4738   23.5123 H      0  0  0         999    44
    6.2476   -5.3681   24.2197 H      0  0  0         999    45
    8.7286   -1.6529   23.0794 H      0  0  0         999    46
   10.6487   -0.3556   23.7062 H      0  0  0         999    47
    9.6203    3.1524   20.4387 H      0  0  0         999    48
    9.5671    1.3968   20.5878 H      0  0  0         999    49
    8.9266    2.4110   21.8806 H      0  0  0         999    50
   11.7258    4.0753   20.7548 H      0  0  0         999    51
   13.9334    4.0954   21.8306 H      0  0  0         999    52
   14.5131    2.3641   23.4765 H      0  0  0         999    53
   12.1562   -0.3752   24.4695 H      0  0  0         999    54
   13.2109    0.7711   25.2945 H      0  0  0         999    55
   13.8525   -0.2464   24.0047 H      0  0  0         999    56
    5.6135   -1.3817   23.3466 H      0  0  0         999    57
    4.2691   -0.5463   25.2565 H      0  0  0         999    58
    5.3039    0.9633   26.8756 H      0  0  0         999    59
    8.8802    0.9159   24.8065 H      0  0  0         999    60
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 52  1  0
 24 25  1  0
 24 53  1  0
 25 26  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 29 58  1  0
 30 31  2  0
 30 59  1  0
 31 32  1  0
 32 60  1  0
M  END
>  <Name>  (7)
NIM-NMI-8bb27a2b-6
 
>  <G-TOT>  (7)
-52.144
 
>  <RESIDUE_1>  (7)
GLY(143)A
 
>  <RESIDUE_2>  (7)
GLU(166)A
 
>  <RESIDUE_3>  (7)
GLN(189)A
 
>  <original SMILES>  (7)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1
 
>  <ref_mols>  (7)
x0434_0
 
>  <ref_pdb>  (7)
x1093_0
 
$$$$
DRV-UNK-dd7f8c68-4
  THINK    52020    3D                        DRV-UNK-DD7F8C68-4(1)
 
 52 55                        999 V2000
    7.2408    3.2298   21.7393 N      0  0  0         999     1
    8.0796    1.9027   21.2530 S      0  0  0         999     2
    7.4585    0.7321   21.7922 O      0  0  0         999     3
    8.0906    1.8316   19.8239 O      0  0  0           1  1621
    9.7813    2.0142   21.8760 C      0  0  0         999     5
   10.3798    3.2721   22.0651 C      0  0  0         999     6
   11.6991    3.3589   22.5478 C      0  0  0         999     7
   12.3353    4.6995   22.7484 C      0  2  0         999     8
   11.2730    5.7247   23.0929 C      0  0  0         999     9
   10.1343    6.1125   22.3648 C      0  0  0         999    10
    9.2518    7.0732   22.8941 C      0  0  0         999    11
    9.5074    7.6462   24.1529 C      0  0  0         999    12
   10.6477    7.2579   24.8829 C      0  0  0         999    13
   11.5295    6.2967   24.3542 C      0  0  0         999    14
   12.8084    5.7301   24.8841 C      0  0  0         999    15
   13.3914    6.0741   25.8851 O      0  0  0         999    16
   13.2227    4.6621   23.9390 N      0  0  0           3  1822
   12.4208    2.1876   22.8413 C      0  0  0         999    18
   11.8225    0.9273   22.6513 C      0  0  0         999    19
   10.5023    0.8409   22.1706 C      0  0  0         999    20
    9.8940   -0.4396   21.9805 N      0  0  0         999    21
   10.6054   -1.6926   22.2732 C      0  0  0         999    22
    9.7694   -2.6248   23.1782 C      0  0  0         999    23
    8.3913   -2.7362   22.6825 N      0  0  0         999    24
    7.8024   -3.9359   22.4570 C      0  0  0         999    25
    8.4138   -4.9582   22.6639 O      0  0  0         999    26
    6.3936   -3.9952   21.9515 C      0  0  0         999    27
    6.2188   -5.1537   21.1701 O      0  0  0           1  1309
    7.6917   -1.4674   22.4473 C      0  0  0         999    29
    8.5174   -0.5828   21.4800 C      0  0  0         999    30
    6.3000    3.1827   21.4022 H      0  0  0         999    31
    7.2329    3.2701   22.7389 H      0  0  0         999    32
    9.8421    4.1478   21.8470 H      0  0  0         999    33
   12.8861    4.9991   21.8681 H      0  0  0         999    34
    9.9422    5.6856   21.4245 H      0  0  0         999    35
    8.4018    7.3622   22.3483 H      0  0  0         999    36
    8.8485    8.3627   24.5479 H      0  0  0         999    37
   10.8394    7.6860   25.8232 H      0  0  0         999    38
   13.9544    4.0392   24.0776 H      0  0  0         999    39
   13.4062    2.2530   23.2010 H      0  0  0         999    40
   12.3606    0.0523   22.8696 H      0  0  0         999    41
   11.5403   -1.4648   22.7653 H      0  0  0         999    42
   10.8149   -2.2017   21.3435 H      0  0  0         999    43
   10.2231   -3.6051   23.1959 H      0  0  0         999    44
    9.7535   -2.2242   24.1818 H      0  0  0         999    45
    5.7116   -4.0211   22.7894 H      0  0  0         999    46
    6.1914   -3.1210   21.3498 H      0  0  0         999    47
    5.3096   -5.1594   20.8629 H      0  0  0         999    48
    6.7231   -1.6668   22.0115 H      0  0  0         999    49
    7.5622   -0.9489   23.3869 H      0  0  0         999    50
    8.0589    0.3930   21.4075 H      0  0  0         999    51
    8.5375   -1.0428   20.5022 H      0  0  0         999    52
  1  2  1  0
  1 31  1  0
  1 32  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 20  2  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 17  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 12 13  2  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 39  1  0
 18 19  2  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 29  1  0
 25 27  1  0
 25 26  2  0
 27 28  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 29 30  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
M  END
>  <Name>  (8)
DRV-UNK-dd7f8c68-4
 
>  <G-TOT>  (8)
-51.805
 
>  <RESIDUE_1>  (8)
ASN(142)A
 
>  <RESIDUE_2>  (8)
GLU(166)A
 
>  <RESIDUE_3>  (8)
GLN(189)A
 
>  <original SMILES>  (8)
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1
 
>  <ref_mols>  (8)
x1086_0,x1093_0
 
>  <ref_pdb>  (8)
x1093_0
 
$$$$
DRV-UNK-64047f27-5
  THINK    52020    3D                        DRV-UNK-64047F27-5(1)
 
 52 55                        999 V2000
    7.2408    3.2298   21.7393 N      0  0  0         999     1
    8.0796    1.9027   21.2530 S      0  0  0         999     2
    7.4585    0.7321   21.7922 O      0  0  0         999     3
    8.0906    1.8316   19.8239 O      0  0  0           1  1621
    9.7813    2.0142   21.8760 C      0  0  0         999     5
   10.3798    3.2721   22.0651 C      0  0  0         999     6
   11.6991    3.3589   22.5478 C      0  0  0         999     7
   12.3353    4.6995   22.7484 C      0  2  0         999     8
   11.2730    5.7247   23.0929 C      0  0  0         999     9
   10.1343    6.1125   22.3648 C      0  0  0         999    10
    9.2518    7.0732   22.8941 C      0  0  0         999    11
    9.5074    7.6462   24.1529 C      0  0  0         999    12
   10.6477    7.2579   24.8829 C      0  0  0         999    13
   11.5295    6.2967   24.3542 C      0  0  0         999    14
   12.8084    5.7301   24.8841 C      0  0  0         999    15
   13.3914    6.0741   25.8851 O      0  0  0         999    16
   13.2227    4.6621   23.9390 N      0  0  0           3  1822
   12.4208    2.1876   22.8413 C      0  0  0         999    18
   11.8225    0.9273   22.6513 C      0  0  0         999    19
   10.5023    0.8409   22.1706 C      0  0  0         999    20
    9.8940   -0.4396   21.9805 N      0  0  0         999    21
   10.6054   -1.6926   22.2732 C      0  0  0         999    22
    9.7694   -2.6248   23.1782 C      0  0  0         999    23
    8.3913   -2.7362   22.6825 N      0  0  0         999    24
    7.8024   -3.9359   22.4570 C      0  0  0         999    25
    8.4138   -4.9582   22.6639 O      0  0  0         999    26
    6.3936   -3.9952   21.9515 C      0  0  0         999    27
    6.2188   -5.1537   21.1701 O      0  0  0           1  1309
    7.6917   -1.4674   22.4473 C      0  0  0         999    29
    8.5174   -0.5828   21.4800 C      0  0  0         999    30
    6.3000    3.1827   21.4022 H      0  0  0         999    31
    7.2329    3.2701   22.7389 H      0  0  0         999    32
    9.8421    4.1478   21.8470 H      0  0  0         999    33
   12.8861    4.9991   21.8681 H      0  0  0         999    34
    9.9422    5.6856   21.4245 H      0  0  0         999    35
    8.4018    7.3622   22.3483 H      0  0  0         999    36
    8.8485    8.3627   24.5479 H      0  0  0         999    37
   10.8394    7.6860   25.8232 H      0  0  0         999    38
   13.9544    4.0392   24.0776 H      0  0  0         999    39
   13.4062    2.2530   23.2010 H      0  0  0         999    40
   12.3606    0.0523   22.8696 H      0  0  0         999    41
   11.5403   -1.4648   22.7653 H      0  0  0         999    42
   10.8149   -2.2017   21.3435 H      0  0  0         999    43
   10.2231   -3.6051   23.1959 H      0  0  0         999    44
    9.7535   -2.2242   24.1818 H      0  0  0         999    45
    5.7116   -4.0211   22.7894 H      0  0  0         999    46
    6.1914   -3.1210   21.3498 H      0  0  0         999    47
    5.3096   -5.1594   20.8629 H      0  0  0         999    48
    6.7231   -1.6668   22.0115 H      0  0  0         999    49
    7.5622   -0.9489   23.3869 H      0  0  0         999    50
    8.0589    0.3930   21.4075 H      0  0  0         999    51
    8.5375   -1.0428   20.5022 H      0  0  0         999    52
  1  2  1  0
  1 31  1  0
  1 32  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 20  2  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 17  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 12 13  2  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 39  1  0
 18 19  2  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 29  1  0
 25 27  1  0
 25 26  2  0
 27 28  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 29 30  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
M  END
>  <Name>  (9)
DRV-UNK-64047f27-5
 
>  <G-TOT>  (9)
-51.805
 
>  <RESIDUE_1>  (9)
ASN(142)A
 
>  <RESIDUE_2>  (9)
GLU(166)A
 
>  <RESIDUE_3>  (9)
GLN(189)A
 
>  <original SMILES>  (9)
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1
 
>  <ref_mols>  (9)
x1086_0,x1093_0
 
>  <ref_pdb>  (9)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-1
  THINK    52020    3D                        GAB-REV-4A4E2FF3-1(25)
 
 49 52                        999 V2000
    5.6430   -5.5079   20.2355 C      0  0  0         999     1
    6.7151   -5.5079   21.2809 C      0  0  0         999     2
    7.8207   -5.1003   21.0126 O      0  0  0           1   312
    6.4455   -5.9650   22.5280 N      0  0  0           1  1309
    7.4768   -5.9602   23.5186 C      0  0  0         999     5
    7.4522   -4.6465   24.2894 C      0  0  0         999     6
    7.6960   -3.5164   23.3385 C      0  0  0         999     7
    6.7196   -2.8115   22.6352 C      0  0  0         999     8
    7.3761   -1.8495   21.8630 N      0  0  0         999  1624
    8.7552   -1.9343   22.0780 C      0  0  0         999    10
    9.8430   -1.2081   21.5620 C      0  0  0         999    11
    9.6057   -0.0994   20.5843 C      0  0  0         999    12
    9.4341    1.1930   21.3210 C      0  0  0         999    13
    8.1514    1.6096   21.7205 C      0  0  0         999    14
    7.9890    2.8243   22.4125 C      0  0  0         999    15
    9.1083    3.6236   22.7051 C      0  0  0         999    16
   10.3928    3.2072   22.3054 C      0  0  0         999    17
   11.5859    4.0573   22.6155 C      0  0  0         999    18
   11.5989    5.2838   23.2872 N      0  0  0           3  1624
   12.8225    5.8040   23.3940 N      0  0  0         999   312
   13.6597    4.9162   22.8044 C      0  0  0         999    21
   12.9172    3.7929   22.2951 C      0  0  0         999    22
   10.5557    1.9917   21.6143 C      0  0  0         999    23
   11.1551   -1.5221   21.9643 C      0  0  0         999    24
   11.3795   -2.5628   22.8826 C      0  0  0         999    25
   12.6663   -2.8708   23.2773 F      0  0  0         999    26
   10.2907   -3.2906   23.3997 C      0  0  0         999    27
    8.9788   -2.9760   22.9980 C      0  0  0         999    28
    4.7285   -5.9041   20.6523 H      0  0  0         999    29
    5.4735   -4.4966   19.8957 H      0  0  0         999    30
    5.9534   -6.1203   19.4019 H      0  0  0         999    31
    5.5589   -6.2929   22.7469 H      0  0  0         999    32
    7.3193   -6.7807   24.2037 H      0  0  0         999    33
    8.4371   -6.0750   23.0370 H      0  0  0         999    34
    8.2273   -4.6561   25.0423 H      0  0  0         999    35
    6.4889   -4.5210   24.7621 H      0  0  0         999    36
    5.6825   -2.9735   22.6775 H      0  0  0         999    37
    6.9406   -1.2187   21.2686 H      0  0  0         999    38
   10.4514   -0.0222   19.9170 H      0  0  0         999    39
    8.7137   -0.3085   20.0123 H      0  0  0         999    40
    7.3145    1.0140   21.5027 H      0  0  0         999    41
    7.0305    3.1348   22.7102 H      0  0  0         999    42
    8.9867    4.5304   23.2210 H      0  0  0         999    43
   10.8015    5.7106   23.6383 H      0  0  0         999    44
   14.7011    5.0308   22.7299 H      0  0  0         999    45
   13.2967    2.9537   21.7901 H      0  0  0         999    46
   11.5140    1.6806   21.3179 H      0  0  0         999    47
   11.9668   -0.9793   21.5788 H      0  0  0         999    48
   10.4578   -4.0689   24.0847 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 28  2  0
 11 12  1  0
 11 24  2  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 14 41  1  0
 15 16  1  0
 15 42  1  0
 16 17  2  0
 16 43  1  0
 17 18  1  0
 17 23  1  0
 18 22  2  0
 18 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  2  0
 21 22  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 27  2  0
 25 26  1  0
 27 28  1  0
 27 49  1  0
M  END
>  <Name>  (10)
GAB-REV-4a4e2ff3-1
 
>  <G-TOT>  (10)
-51.76
 
>  <RESIDUE_1>  (10)
HIS(41)A
 
>  <RESIDUE_2>  (10)
ASN(142)A
 
>  <RESIDUE_3>  (10)
GLU(166)A
 
>  <original SMILES>  (10)
CC(=O)NCCc1c[nH]c2c(Cc3cccc(-c4ccn[nH]4)c3)cc(F)cc12
 
>  <ref_mols>  (10)
x0104_0
 
>  <ref_pdb>  (10)
x1093_0
 
$$$$
LON-WEI-b8d98729-46
  THINK    52020    3D                        LON-WEI-B8D98729-46(1)
 
 63 65                        999 V2000
    5.7735   -1.4766   19.4002 C      0  0  0         999     1
    6.2832   -0.2546   19.5879 C      0  0  0         999     2
    7.1587    0.0177   20.7706 C      0  0  0         999     3
    7.6244    1.1202   20.9367 O      0  0  0         999     4
    7.4297   -0.9722   21.6555 N      0  0  0         999     5
    6.8789   -2.2761   21.4540 C      0  0  0         999     6
    6.0798   -2.6462   20.4291 N      0  0  0         999     7
    5.7683   -3.9023   20.5642 O      0  0  0           1  1335
    6.3509   -4.4232   21.6915 C      0  0  0         999     9
    7.0838   -3.4237   22.3138 C      0  0  0         999    10
    6.2173   -5.8355   22.1706 C      0  0  0         999    11
    5.3293   -6.6080   21.2048 C      0  0  0         999    12
    7.5942   -6.4847   22.2232 C      0  0  0         999    13
    5.5938   -5.8470   23.5601 C      0  0  0         999    14
    8.2643   -0.7132   22.7875 C      0  2  0         999    15
    9.2578    0.3532   22.4467 C      0  0  0         999    16
    8.9658    1.2010   21.6370 O      0  0  0           1  1621
   10.4752    0.3677   23.0414 N      0  0  0         999    18
   11.4202    1.3891   22.7114 C      0  0  0         999    19
   11.0836    2.3816   21.7742 C      0  0  0         999    20
    9.7359    2.3697   21.1232 C      0  0  0         999    21
   12.0129    3.3863   21.4485 C      0  0  0         999    22
   13.2793    3.3989   22.0590 C      0  0  0         999    23
   13.6167    2.4052   22.9971 C      0  0  0         999    24
   12.6874    1.4016   23.3237 C      0  0  0         999    25
   13.0457    0.3460   24.3231 C      0  0  0         999    26
   13.6897   -0.8362   23.6112 C      0  0  0         999    27
    7.4181   -0.2557   23.9342 C      0  0  0         999    28
    6.0934   -0.7046   24.0589 C      0  0  0         999    29
    5.3387   -0.2393   25.1501 C      0  0  0         999    30
    5.9434    0.6404   26.0709 C      0  0  0         999    31
    7.2209    1.0694   25.9539 N      0  0  0           1  1823
    7.9450    0.6297   24.8966 C      0  0  0         999    33
    5.1592   -1.6675   18.5706 H      0  0  0         999    34
    5.9875   -2.2448   20.0831 H      0  0  0         999    35
    6.0688    0.5135   18.9050 H      0  0  0         999    36
    7.6499   -3.4839   23.1957 H      0  0  0         999    37
    5.2234   -7.6301   21.5379 H      0  0  0         999    38
    5.7740   -6.5962   20.2212 H      0  0  0         999    39
    4.3556   -6.1429   21.1635 H      0  0  0         999    40
    7.5084   -7.5044   22.5676 H      0  0  0         999    41
    8.0319   -6.4758   21.2360 H      0  0  0         999    42
    8.2264   -5.9295   22.9003 H      0  0  0         999    43
    5.4947   -6.8632   23.9118 H      0  0  0         999    44
    4.6182   -5.3857   23.5185 H      0  0  0         999    45
    6.2234   -5.2925   24.2400 H      0  0  0         999    46
    8.7868   -1.6170   23.0637 H      0  0  0         999    47
   10.7057   -0.3148   23.6908 H      0  0  0         999    48
    9.6559    3.2005   20.4381 H      0  0  0         999    49
    9.6076    1.4444   20.5815 H      0  0  0         999    50
    8.9700    2.4525   21.8803 H      0  0  0         999    51
   11.7605    4.1270   20.7486 H      0  0  0         999    52
   13.9722    4.1488   21.8155 H      0  0  0         999    53
   14.5626    2.4138   23.4531 H      0  0  0         999    54
   12.1517    0.0150   24.8313 H      0  0  0         999    55
   13.7391    0.7533   25.0438 H      0  0  0         999    56
   13.9504   -1.6015   24.3275 H      0  0  0         999    57
   12.9952   -1.2422   22.8908 H      0  0  0         999    58
   14.5818   -0.5046   23.1010 H      0  0  0         999    59
    5.6787   -1.3678   23.3583 H      0  0  0         999    60
    4.3414   -0.5420   25.2770 H      0  0  0         999    61
    5.3747    0.9790   26.8863 H      0  0  0         999    62
    8.9359    0.9605   24.7903 H      0  0  0         999    63
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 37  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 28  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 23  1  0
 22 52  1  0
 23 24  2  0
 23 53  1  0
 24 25  1  0
 24 54  1  0
 25 26  1  0
 26 27  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 60  1  0
 30 31  1  0
 30 61  1  0
 31 32  2  0
 31 62  1  0
 32 33  1  0
 33 63  1  0
M  END
>  <Name>  (11)
LON-WEI-b8d98729-46
 
>  <G-TOT>  (11)
-51.425
 
>  <RESIDUE_1>  (11)
GLY(143)A
 
>  <RESIDUE_2>  (11)
GLU(166)A
 
>  <RESIDUE_3>  (11)
GLN(189)A
 
>  <original SMILES>  (11)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
 
>  <ref_mols>  (11)
x0072_0
 
>  <ref_pdb>  (11)
x1093_0
 
$$$$
TAM-UNI-c140e31a-2
  THINK    52020    3D                        TAM-UNI-C140E31A-2(1)
 
 45 47                        999 V2000
    5.6459   -6.4261   20.9260 C      0  0  0         999     1
    6.0057   -5.0334   21.3499 C      0  0  0         999     2
    5.6388   -4.0860   20.6915 O      0  0  0           1  1335
    6.7429   -4.8350   22.4723 N      0  0  0           1  1309
    7.0799   -3.5005   22.8671 C      0  0  0         999     5
    8.4088   -3.0896   22.2401 C      0  0  0         999     6
    8.7397   -1.6911   22.6667 C      0  0  0         999     7
    9.4705   -1.3307   23.8010 C      0  0  0         999     8
    9.5397    0.0657   23.8233 N      0  0  0         999     9
    8.8679    0.5912   22.7116 C      0  0  0         999    10
    8.6482    1.9097   22.2663 C      0  0  0         999    11
    9.1951    3.0650   23.0503 C      0  0  0         999    12
   10.5714    3.4012   22.5582 C      0  0  0         999    13
   11.2741    2.5255   22.1053 O      0  0  0         999    14
   11.0256    4.6794   22.6205 N      0  0  0           1  1822
   12.3412    4.9958   22.1485 C      0  0  0         999    16
   13.1817    3.9967   21.6176 C      0  0  0         999    17
   14.4653    4.3600   21.1543 C      0  0  0         999    18
   14.9370    5.6304   21.1991 N      0  0  0         999    19
   14.1316    6.5915   21.7197 C      0  0  0         999    20
   12.8322    6.3131   22.2006 C      0  0  0         999    21
    7.9153    2.1434   21.0834 C      0  0  0         999    22
    7.4014    1.0596   20.3456 C      0  0  0         999    23
    6.6827    1.2888   19.1859 F      0  0  0         999    24
    7.6210   -0.2607   20.7915 C      0  0  0         999    25
    8.3543   -0.4943   21.9735 C      0  0  0         999    26
    6.0566   -7.1390   21.6295 H      0  0  0         999    27
    4.5691   -6.5277   20.8997 H      0  0  0         999    28
    6.0506   -6.6189   19.9404 H      0  0  0         999    29
    7.0400   -5.5931   23.0028 H      0  0  0         999    30
    6.3039   -2.8214   22.5391 H      0  0  0         999    31
    7.1629   -3.4552   23.9450 H      0  0  0         999    32
    8.3249   -3.1268   21.1618 H      0  0  0         999    33
    9.1898   -3.7638   22.5676 H      0  0  0         999    34
    9.8921   -1.9868   24.5082 H      0  0  0         999    35
    9.9872    0.5937   24.5070 H      0  0  0         999    36
    8.5476    3.9236   22.9233 H      0  0  0         999    37
    9.2406    2.7992   24.0985 H      0  0  0         999    38
   10.4590    5.3794   22.9846 H      0  0  0         999    39
   12.8583    2.9965   21.5687 H      0  0  0         999    40
   15.0852    3.6100   20.7540 H      0  0  0         999    41
   14.4885    7.5796   21.7673 H      0  0  0         999    42
   12.2365    7.0857   22.5935 H      0  0  0         999    43
    7.7528    3.1282   20.7519 H      0  0  0         999    44
    7.2367   -1.0702   20.2416 H      0  0  0         999    45
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 26  2  0
 11 12  1  0
 11 22  2  0
 12 13  1  0
 12 37  1  0
 12 38  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 17 40  1  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 20 21  2  0
 20 42  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 45  1  0
M  END
>  <Name>  (12)
TAM-UNI-c140e31a-2
 
>  <G-TOT>  (12)
-51.138
 
>  <RESIDUE_1>  (12)
ASN(142)A
 
>  <RESIDUE_2>  (12)
GLY(143)A
 
>  <RESIDUE_3>  (12)
GLN(189)A
 
>  <original SMILES>  (12)
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12
 
>  <ref_mols>  (12)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (12)
x1093_0
 
$$$$
HAR-NEW-e34cb1ae-4
  THINK    52020    3D                        HAR-NEW-E34CB1AE-4(85)
 
 49 51                        999 V2000
   12.2456    4.6754   23.2854 C      0  0  0         999     1
   10.8897    5.3068   23.3468 C      0  0  0         999     2
   10.7349    6.6551   23.7128 C      0  0  0         999     3
    9.4382    7.2080   23.7440 C      0  0  0         999     4
    8.3251    6.5000   23.4445 N      0  0  0         999     5
    8.4729    5.1978   23.1020 C      0  0  0         999     6
    9.7339    4.5699   23.0406 C      0  0  0         999     7
    9.8356    3.1926   22.6694 N      0  0  0           1  1624
   11.0490    2.5925   22.6176 C      0  0  0         999     9
   12.0455    3.2212   22.8855 O      0  0  0         999    10
   11.1554    1.1508   22.2291 C      0  0  0         999    11
   10.0232    0.7921   21.2761 C      0  0  0         999    12
    8.7612    1.0003   21.9156 N      0  0  0         999    13
    8.5423    0.8300   23.4327 C      0  0  0         999    14
    7.5663    1.8520   24.0475 C      0  1  0         999    15
    7.2472    1.4378   25.4503 C      0  0  0         999    16
    6.9807    1.0921   26.6216 N      0  0  0           1  1823
    6.2507    2.0181   23.2616 C      0  0  0         999    18
    6.4170    1.9005   21.7735 C      0  0  0         999    19
    5.3149    2.3006   20.9970 C      0  0  0         999    20
    5.3613    2.1842   19.5955 C      0  0  0         999    21
    6.5093    1.6672   18.9698 C      0  0  0         999    22
    6.5682    1.5173   17.1616 S      0  0  0         999    23
    6.0145    0.0329   16.7257 N      0  0  0           1  1344
    5.7292    2.5193   16.5813 O      0  0  0         999  1344
    7.9130    1.6865   16.7052 O      0  0  0         999  1344
    7.6127    1.2664   19.7462 C      0  0  0         999    27
    7.5669    1.3837   21.1475 C      0  0  0         999    28
   12.1504    3.6419   22.9866 H      0  0  0         999    29
   12.7094    4.7259   24.2594 H      0  0  0         999    30
   12.8564    5.2030   22.5677 H      0  0  0         999    31
   11.5709    7.2408   23.9588 H      0  0  0         999    32
    9.3316    8.2174   24.0126 H      0  0  0         999    33
    7.6165    4.6348   22.8737 H      0  0  0         999    34
    9.0354    2.6883   22.4544 H      0  0  0         999    35
   12.1034    0.9804   21.7401 H      0  0  0         999    36
   11.0907    0.5341   23.1134 H      0  0  0         999    37
   10.1122   -0.2450   20.9880 H      0  0  0         999    38
   10.0851    1.4147   20.3957 H      0  0  0         999    39
    9.4947    0.9066   23.9362 H      0  0  0         999    40
    8.1476   -0.1601   23.6074 H      0  0  0         999    41
    8.0614    2.8109   24.0835 H      0  0  0         999    42
    5.8218    2.9819   23.4929 H      0  0  0         999    43
    5.5617    1.2532   23.5878 H      0  0  0         999    44
    4.4570    2.6869   21.4633 H      0  0  0         999    45
    4.5376    2.4833   19.0167 H      0  0  0         999    46
    6.0417   -0.0634   15.7309 H      0  0  0         999    47
    5.0726   -0.0762   17.0439 H      0  0  0         999    48
    8.4704    0.8797   19.2797 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 32  1  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  6  7  2  0
  6 34  1  0
  7  8  1  0
  8  9  1  0
  8 35  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 12 39  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 18  1  0
 15 42  1  0
 16 17  3  0
 18 19  1  0
 18 43  1  0
 18 44  1  0
 19 20  1  0
 19 28  2  0
 20 21  2  0
 20 45  1  0
 21 22  1  0
 21 46  1  0
 22 27  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 24 47  1  0
 24 48  1  0
 27 28  1  0
 27 49  1  0
M  END
>  <Name>  (13)
HAR-NEW-e34cb1ae-4
 
>  <G-TOT>  (13)
-50.909
 
>  <RESIDUE_1>  (13)
SER(144)A
 
>  <RESIDUE_2>  (13)
GLU(166)A
 
>  <RESIDUE_3>  (13)
GLN(189)A
 
>  <original SMILES>  (13)
Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (13)
x0107_0,x0195_0,x0305_0,x0387_0
 
>  <ref_pdb>  (13)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-19
  THINK    52020    3D                        BEN-VAN-D2B455E2-19(1)
 
 45 47                        999 V2000
   12.2394    4.9165   23.4477 C      0  0  0         999     1
   12.6415    3.7966   22.8380 C      0  0  0         999     2
   11.6329    2.8691   22.2350 C      0  0  0         999     3
   11.9963    1.8574   21.6839 O      0  0  0         999     4
   10.3125    3.1644   22.3075 N      0  0  0           1  1822
    9.3996    2.3249   21.7617 C      0  0  0         999     6
    9.7580    1.3119   21.2096 O      0  0  0         999     7
    7.9436    2.6618   21.8481 C      0  1  0         999     8
    7.6757    3.4752   23.1314 C      0  0  0         999     9
    6.4655    2.8413   23.8494 C      0  0  0         999    10
    6.0549    1.5862   23.0498 C      0  0  0         999    11
    7.1177    1.3642   21.9563 C      0  2  0         999    12
    6.4424    1.0888   20.6489 C      0  0  0         999    13
    6.0667    2.1112   19.6892 C      0  0  0         999    14
    5.4644    1.5602   18.5833 C      0  0  0         999    15
    5.0034    2.2933   17.5088 F      0  0  0         999    16
    5.3564   -0.1119   18.6965 S      0  0  0         999    17
    6.0977   -0.1653   20.2020 C      0  0  0         999    18
    6.3530   -1.4270   20.9663 C      0  0  0         999    19
    6.9626   -1.3189   22.1743 N      0  0  0         999    20
    7.1862   -2.4605   22.8632 C      0  0  0         999    21
    6.8045   -3.7186   22.3544 C      0  0  0         999    22
    7.0395   -4.9233   23.0882 N      0  0  0           1  1309
    6.6390   -6.1827   22.5418 C      0  0  0         999    24
    6.1806   -3.7368   21.0900 C      0  0  0         999    25
    5.7898   -4.9431   20.5456 F      0  0  0         999    26
    5.9581   -2.5961   20.4013 N      0  0  0           1  1335
   12.9467    5.5671   23.8706 H      0  0  0         999    28
   11.2161    5.1455   23.5035 H      0  0  0         999    29
   13.6647    3.5677   22.7822 H      0  0  0         999    30
   10.0207    3.9768   22.7500 H      0  0  0         999    31
    7.6393    3.2260   20.9789 H      0  0  0         999    32
    7.4456    4.4974   22.8697 H      0  0  0         999    33
    8.5429    3.4455   23.7744 H      0  0  0         999    34
    6.7488    2.5550   24.8516 H      0  0  0         999    35
    5.6456    3.5435   23.8830 H      0  0  0         999    36
    6.0290    0.7304   23.7080 H      0  0  0         999    37
    5.0851    1.7356   22.5985 H      0  0  0         999    38
    7.7589    0.5374   22.2243 H      0  0  0         999    39
    6.2337    3.1392   19.8225 H      0  0  0         999    40
    7.6561   -2.4088   23.8008 H      0  0  0         999    41
    7.4704   -4.8862   23.9564 H      0  0  0         999    42
    6.8946   -6.9750   23.2298 H      0  0  0         999    43
    5.5714   -6.1797   22.3788 H      0  0  0         999    44
    7.1460   -6.3447   21.6020 H      0  0  0         999    45
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 31  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  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  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 12 39  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  2  0
 21 41  1  0
 22 25  1  0
 22 23  1  0
 23 24  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 26  1  0
 25 27  2  0
M  END
>  <Name>  (14)
BEN-VAN-d2b455e2-19
 
>  <G-TOT>  (14)
-49.918
 
>  <RESIDUE_1>  (14)
ASN(142)A
 
>  <RESIDUE_2>  (14)
GLY(143)A
 
>  <RESIDUE_3>  (14)
GLN(189)A
 
>  <original SMILES>  (14)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (14)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (14)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-33
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-33(1)
 
 57 58                        999 V2000
    5.4961   -0.2266   22.0209 C      0  0  0         999     1
    6.5985    0.6114   21.4523 C      0  0  0         999     2
    6.3379    1.6316   20.8602 O      0  0  0         999     3
    8.0240    0.1853   21.6177 C      0  0  0         999     4
    8.9135    0.8612   21.1586 O      0  0  0           1  1621
    8.3163   -0.9585   22.2826 N      0  0  0         999     6
    9.6793   -1.3612   22.4399 C      0  0  0         999     7
   10.1060   -2.4706   23.0823 N      0  0  0         999     8
   11.4049   -2.5197   23.0302 O      0  0  0         999     9
   11.9000   -1.4376   22.3466 C      0  0  0         999    10
   10.8358   -0.6485   21.9375 C      0  0  0         999    11
   13.3472   -1.1567   22.0864 C      0  0  0         999    12
   14.1899   -2.2656   22.7023 C      0  0  0         999    13
   13.5916   -1.1091   20.5838 C      0  0  0         999    14
   13.7280    0.1803   22.7087 C      0  0  0         999    15
    7.2646   -1.7606   22.8259 C      0  2  0         999    16
    7.6819   -3.1985   22.8361 C      0  0  0         999    17
    8.8513   -3.4774   22.9542 O      0  0  0         999    18
    6.7549   -4.1791   22.7139 N      0  0  0           1  1309
    7.1598   -5.5505   22.7243 C      0  0  0         999    20
    5.9378   -6.4466   22.5727 C      0  0  0         999    21
    8.1191   -5.8037   21.5687 C      0  0  0         999    22
    7.8583   -5.8635   24.0412 C      0  0  0         999    23
    6.9743   -1.3177   24.2262 C      0  0  0         999    24
    6.4984   -2.2379   25.1745 C      0  0  0         999    25
    6.2349   -1.7697   26.4736 C      0  0  0         999    26
    6.4696   -0.4115   26.7691 C      0  0  0         999    27
    6.9327    0.4741   25.8572 N      0  0  0           1  1823
    7.1769    0.0258   24.6026 C      0  0  0         999    29
    4.5425    0.2332   21.8067 H      0  0  0         999    30
    5.5281   -1.2105   21.5769 H      0  0  0         999    31
    5.6226   -0.3099   23.0902 H      0  0  0         999    32
   10.8621    0.2498   21.3943 H      0  0  0         999    33
   15.2379   -2.0762   22.5223 H      0  0  0         999    34
   13.9158   -3.2117   22.2595 H      0  0  0         999    35
   14.0103   -2.3028   23.7665 H      0  0  0         999    36
   14.6338   -0.9065   20.3857 H      0  0  0         999    37
   13.3222   -2.0592   20.1467 H      0  0  0         999    38
   12.9859   -0.3290   20.1469 H      0  0  0         999    39
   14.7713    0.3897   22.5245 H      0  0  0         999    40
   13.5528    0.1423   23.7738 H      0  0  0         999    41
   13.1236    0.9628   22.2742 H      0  0  0         999    42
    6.3769   -1.6479   22.2213 H      0  0  0         999    43
    5.8171   -3.9509   22.6195 H      0  0  0         999    44
    5.2506   -6.2751   23.3881 H      0  0  0         999    45
    6.2491   -7.4808   22.5785 H      0  0  0         999    46
    5.4458   -6.2259   21.6369 H      0  0  0         999    47
    8.9901   -5.1725   21.6667 H      0  0  0         999    48
    8.4245   -6.8396   21.5774 H      0  0  0         999    49
    7.6211   -5.5844   20.6357 H      0  0  0         999    50
    8.7267   -5.2324   24.1579 H      0  0  0         999    51
    8.1645   -6.8991   24.0468 H      0  0  0         999    52
    7.1753   -5.6876   24.8595 H      0  0  0         999    53
    6.3440   -3.2449   24.9207 H      0  0  0         999    54
    5.8690   -2.4212   27.2115 H      0  0  0         999    55
    6.2758   -0.0709   27.7430 H      0  0  0         999    56
    7.5300    0.7043   23.8832 H      0  0  0         999    57
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  4  1  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 16  1  0
  7 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 11 33  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 17  1  0
 16 24  1  0
 16 43  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 54  1  0
 26 27  1  0
 26 55  1  0
 27 28  2  0
 27 56  1  0
 28 29  1  0
 29 57  1  0
M  END
>  <Name>  (15)
ERI-UCB-fbdd3ea1-33
 
>  <G-TOT>  (15)
-49.426
 
>  <RESIDUE_1>  (15)
ASN(142)A
 
>  <RESIDUE_2>  (15)
GLU(166)A
 
>  <RESIDUE_3>  (15)
GLN(189)A
 
>  <original SMILES>  (15)
CC(=O)C(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (15)
x0072_0
 
>  <ref_pdb>  (15)
x1093_0
 
$$$$
TAM-UNI-c140e31a-8
  THINK    52020    3D                        TAM-UNI-C140E31A-8(40)
 
 47 50                        999 V2000
    6.3589   -6.8563   22.7804 N      0  0  0         999   312
    7.7071   -6.1648   22.1449 S      0  0  0         999     2
    8.8419   -6.9765   22.4585 O      0  0  0         999     3
    7.5704   -6.0496   20.7261 O      0  0  0           1   312
    7.9330   -4.5191   22.8770 C      0  0  0         999     5
    8.7102   -4.3666   24.0387 C      0  0  0         999     6
    8.8852   -3.0911   24.6069 C      0  0  0         999     7
    8.2833   -1.9675   24.0135 C      0  0  0         999     8
    8.6762   -0.6286   24.5801 C      0  0  0         999     9
    7.5009    0.2891   24.7199 C      0  0  0         999    10
    7.3278    1.1285   23.4951 C      0  0  0         999    11
    7.5106    0.3113   22.2455 N      0  0  0         999    12
    8.2671    0.6833   21.1847 C      0  0  0         999    13
    8.8653    1.7327   21.2060 O      0  0  0           1  1621
    8.3605   -0.2086   19.9856 C      0  0  0         999    15
    7.2619    0.1233   19.0244 C      0  0  0         999    16
    7.3165   -0.0112   17.6377 C      0  0  0         999    17
    6.0860    0.4134   17.1299 N      0  0  0           1  1344
    5.2530    0.8065   18.1811 C      0  0  0         999    19
    3.9860    1.2795   18.1386 N      0  0  0         999    20
    3.3889    1.6048   19.3103 C      0  0  0         999    21
    4.0352    1.4591   20.5550 C      0  0  0         999    22
    5.3484    0.9633   20.5990 C      0  0  0         999    23
    5.9717    0.6361   19.3818 C      0  0  0         999    24
    6.7272   -0.9930   22.3373 C      0  0  0         999    25
    7.5433   -2.1119   22.9074 C      0  0  0         999    26
    7.3307   -3.3946   22.2816 C      0  0  0         999    27
    6.2220   -7.7648   22.3854 H      0  0  0         999    28
    6.4639   -6.9381   23.7716 H      0  0  0         999    29
    9.1602   -5.2048   24.4828 H      0  0  0         999    30
    9.4660   -2.9785   25.4745 H      0  0  0         999    31
    9.4093   -0.1705   23.9326 H      0  0  0         999    32
    9.1179   -0.7790   25.5543 H      0  0  0         999    33
    7.6502    0.9320   25.5747 H      0  0  0         999    34
    6.6090   -0.3003   24.8729 H      0  0  0         999    35
    6.3381    1.5609   23.4965 H      0  0  0         999    36
    8.0593    1.9229   23.5064 H      0  0  0         999    37
    8.2659   -1.2387   20.2967 H      0  0  0         999    38
    9.3162   -0.0646   19.5036 H      0  0  0         999    39
    8.1316   -0.3659   17.0784 H      0  0  0         999    40
    5.8463    0.4322   16.1903 H      0  0  0         999    41
    2.4082    1.9796   19.2908 H      0  0  0         999    42
    3.5381    1.7193   21.4426 H      0  0  0         999    43
    5.8497    0.8406   21.5136 H      0  0  0         999    44
    6.3846   -1.2708   21.3515 H      0  0  0         999    45
    5.8664   -0.8353   22.9706 H      0  0  0         999    46
    6.7475   -3.4860   21.4130 H      0  0  0         999    47
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8  9  1  0
  8 26  2  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 38  1  0
 15 39  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 19 24  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 42  1  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 25 26  1  0
 25 45  1  0
 25 46  1  0
 26 27  1  0
 27 47  1  0
M  END
>  <Name>  (16)
TAM-UNI-c140e31a-8
 
>  <G-TOT>  (16)
-49.376
 
>  <RESIDUE_1>  (16)
HIS(41)A
 
>  <RESIDUE_2>  (16)
SER(144)A
 
>  <RESIDUE_3>  (16)
GLU(166)A
 
>  <original SMILES>  (16)
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2
 
>  <ref_mols>  (16)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (16)
x1093_0
 
$$$$
JAR-IMP-ed466bb3-12
  THINK    52020    3D                        JAR-IMP-ED466BB3-12(4)
 
 71 75                        999 V2000
    2.8918    4.7646   21.3374 O      0  0  0         999     1
    3.7680    3.9379   21.2457 C      0  0  0         999     2
    4.9822    4.1732   21.7990 N      0  0  0           3  1628
    5.2267    5.4002   22.4912 C      0  0  0         999     4
    4.2095    6.3647   22.5925 C      0  0  0         999     5
    4.4496    7.5728   23.2720 C      0  0  0         999     6
    5.7074    7.8162   23.8507 C      0  0  0         999     7
    6.7267    6.8505   23.7498 C      0  0  0         999     8
    6.4863    5.6429   23.0710 C      0  0  0         999     9
    7.5045    4.6768   22.9717 O      0  0  0         999    10
    3.5121    2.6530   20.5219 C      0  2  0         999    11
    3.8829    2.8274   19.0377 C      0  0  0         999    12
    4.0061    1.5023   18.2602 C      0  0  0         999    13
    4.8197    0.5224   18.9929 N      0  0  0         999    14
    5.8976   -0.0788   18.4336 C      0  0  0         999    15
    6.1981    0.1632   17.2886 O      0  0  0           1  1344
    6.7157   -1.0427   19.2351 C      0  0  0         999    17
    5.8311   -1.7355   20.2630 C      0  0  0         999    18
    6.6487   -2.6793   21.0893 C      0  0  0         999    19
    6.1373   -3.6813   21.5303 O      0  0  0           1  1335
    7.9536   -2.4126   21.3403 N      0  0  0         999    21
    8.6707   -1.1569   20.8064 C      0  0  0         999    22
    9.6931   -0.5967   21.7535 C      0  0  0         999    23
   10.1856    0.6835   21.4421 C      0  0  0         999    24
   11.1796    1.2706   22.2464 C      0  0  0         999    25
   11.6817    0.5794   23.3630 C      0  0  0         999    26
   11.1893   -0.7025   23.6752 C      0  0  0         999    27
   10.1948   -1.2892   22.8715 C      0  0  0         999    28
    9.6737   -2.6080   23.2636 C      0  2  0         999    29
    8.8318   -2.4503   24.4913 C      0  0  0         999    30
    7.7490   -3.3189   24.7183 C      0  0  0         999    31
    6.9564   -3.1714   25.8715 C      0  0  0         999    32
    7.2453   -2.1543   26.7988 C      0  0  0         999    33
    8.3287   -1.2840   26.5729 C      0  0  0         999    34
    9.1220   -1.4323   25.4202 C      0  0  0         999    35
    8.8501   -3.3392   22.1841 C      0  0  0         999    36
    4.3940    0.2343   20.3676 C      0  0  0         999    37
    4.3026    1.5253   21.2058 C      0  0  0         999    38
    5.6861    3.5096   21.7258 H      0  0  0         999    39
    3.2696    6.1844   22.1610 H      0  0  0         999    40
    3.6888    8.2926   23.3474 H      0  0  0         999    41
    5.8864    8.7172   24.3581 H      0  0  0         999    42
    7.6665    7.0318   24.1810 H      0  0  0         999    43
    7.1433    3.9375   22.4783 H      0  0  0         999    44
    2.4585    2.4233   20.5888 H      0  0  0         999    45
    3.1383    3.4475   18.5597 H      0  0  0         999    46
    4.8327    3.3397   18.9850 H      0  0  0         999    47
    4.4604    1.6944   17.2994 H      0  0  0         999    48
    3.0184    1.0924   18.1050 H      0  0  0         999    49
    7.1458   -1.7820   18.5758 H      0  0  0         999    50
    7.5064   -0.5094   19.7417 H      0  0  0         999    51
    5.0546   -2.2871   19.7537 H      0  0  0         999    52
    5.3810   -0.9943   20.9062 H      0  0  0         999    53
    7.9345   -0.3957   20.5920 H      0  0  0         999    54
    9.1686   -1.4173   19.8841 H      0  0  0         999    55
    9.8111    1.2006   20.6085 H      0  0  0         999    56
   11.5463    2.2271   22.0131 H      0  0  0         999    57
   12.4233    1.0181   23.9636 H      0  0  0         999    58
   11.5643   -1.2196   24.5092 H      0  0  0         999    59
   10.5158   -3.2340   23.5188 H      0  0  0         999    60
    7.5323   -4.0790   24.0262 H      0  0  0         999    61
    6.1486   -3.8208   26.0397 H      0  0  0         999    62
    6.6538   -2.0442   27.6596 H      0  0  0         999    63
    8.5447   -0.5239   27.2646 H      0  0  0         999    64
    9.9310   -0.7844   25.2525 H      0  0  0         999    65
    8.2334   -4.0879   22.6594 H      0  0  0         999    66
    9.5367   -3.8410   21.5188 H      0  0  0         999    67
    5.1026   -0.4387   20.8267 H      0  0  0         999    68
    3.4232   -0.2390   20.3434 H      0  0  0         999    69
    3.8409    1.2965   22.1550 H      0  0  0         999    70
    5.3059    1.8799   21.3937 H      0  0  0         999    71
  1  2  2  0
  2 11  1  0
  2  3  1  0
  3  4  1  0
  3 39  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 40  1  0
  6  7  1  0
  6 41  1  0
  7  8  2  0
  7 42  1  0
  8  9  1  0
  8 43  1  0
  9 10  1  0
 10 44  1  0
 11 12  1  0
 11 38  1  0
 11 45  1  0
 12 13  1  0
 12 46  1  0
 12 47  1  0
 13 14  1  0
 13 48  1  0
 13 49  1  0
 14 15  1  0
 14 37  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 18 53  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 36  1  0
 22 23  1  0
 22 54  1  0
 22 55  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 56  1  0
 25 26  1  0
 25 57  1  0
 26 27  2  0
 26 58  1  0
 27 28  1  0
 27 59  1  0
 28 29  1  0
 29 30  1  0
 29 36  1  0
 29 60  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 31 61  1  0
 32 33  1  0
 32 62  1  0
 33 34  2  0
 33 63  1  0
 34 35  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 37 38  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
M  END
>  <Name>  (17)
JAR-IMP-ed466bb3-12
 
>  <G-TOT>  (17)
-49.258
 
>  <RESIDUE_1>  (17)
GLY(143)A
 
>  <RESIDUE_2>  (17)
SER(144)A
 
>  <RESIDUE_3>  (17)
GLU(166)A
 
>  <original SMILES>  (17)
O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1
 
>  <ref_mols>  (17)
x0072_0
 
>  <ref_pdb>  (17)
x1093_0
 
$$$$
LON-WEI-b8d98729-21
  THINK    52020    3D                        LON-WEI-B8D98729-21(2)
 
 55 57                        999 V2000
    5.9819    0.7111   18.7063 C      0  0  0         999     1
    6.2727   -0.2609   19.5770 C      0  0  0         999     2
    7.1334    0.0320   20.7662 C      0  0  0         999     3
    7.5695    1.1456   20.9365 O      0  0  0         999     4
    7.4234   -0.9519   21.6515 N      0  0  0         999     5
    6.8960   -2.2656   21.4492 C      0  0  0         999     6
    6.0755   -2.6953   20.4031 N      0  0  0         999     7
    5.7371   -3.9818   20.5032 N      0  0  0           1  1335
    6.3476   -4.4431   21.6212 C      0  0  0         999     9
    7.0929   -3.3869   22.2542 C      0  0  0         999    10
    6.2595   -5.8497   22.1260 C      0  0  0         999    11
    5.3814   -6.6655   21.1865 C      0  0  0         999    12
    5.6469   -5.8501   23.5203 C      0  0  0         999    13
    7.6536   -6.4605   22.1809 C      0  0  0         999    14
    8.2529   -0.6777   22.7835 C      0  2  0         999    15
    9.2358    0.3976   22.4386 C      0  0  0         999    16
    8.9397    1.2325   21.6174 O      0  0  0           1  1621
   10.4481    0.4340   23.0428 N      0  0  0         999    18
   11.3827    1.4635   22.7092 C      0  0  0         999    19
   11.0432    2.4385   21.7548 C      0  0  0         999    20
   11.9621    3.4514   21.4249 C      0  0  0         999    21
   13.2212    3.4903   22.0491 C      0  0  0         999    22
   14.3856    4.7741   21.6306 Cl     0  0  0         999    23
   13.5621    2.5145   23.0048 C      0  0  0         999    24
   12.6427    1.5020   23.3354 C      0  0  0         999    25
    7.3999   -0.2232   23.9267 C      0  0  0         999    26
    6.0783   -0.6820   24.0489 C      0  0  0         999    27
    5.3172   -0.2197   25.1369 C      0  0  0         999    28
    5.9126    0.6669   26.0571 C      0  0  0         999    29
    7.1873    1.1053   25.9424 N      0  0  0           1  1823
    7.9178    0.6684   24.8885 C      0  0  0         999    31
    5.3783    0.5057   17.8722 H      0  0  0         999    32
    6.3575    1.6801   18.8566 H      0  0  0         999    33
    5.8972   -1.2300   19.4267 H      0  0  0         999    34
    5.7825   -2.1188   19.6801 H      0  0  0         999    35
    7.6627   -3.4479   23.1340 H      0  0  0         999    36
    5.3093   -7.6837   21.5395 H      0  0  0         999    37
    4.3944   -6.2289   21.1491 H      0  0  0         999    38
    5.8135   -6.6594   20.1967 H      0  0  0         999    39
    5.5789   -6.8612   23.8936 H      0  0  0         999    40
    4.6584   -5.4172   23.4773 H      0  0  0         999    41
    6.2658   -5.2643   24.1836 H      0  0  0         999    42
    7.5977   -7.4759   22.5443 H      0  0  0         999    43
    8.0849   -6.4578   21.1908 H      0  0  0         999    44
    8.2746   -5.8764   22.8437 H      0  0  0         999    45
    8.7848   -1.5743   23.0657 H      0  0  0         999    46
   10.6819   -0.2384   23.7017 H      0  0  0         999    47
   10.1031    2.4106   21.2878 H      0  0  0         999    48
   11.7075    4.1791   20.7120 H      0  0  0         999    49
   14.5025    2.5422   23.4708 H      0  0  0         999    50
   12.8966    0.7752   24.0493 H      0  0  0         999    51
    5.6708   -1.3501   23.3489 H      0  0  0         999    52
    4.3218   -0.5296   25.2620 H      0  0  0         999    53
    5.3394    1.0032   26.8701 H      0  0  0         999    54
    8.9062    1.0064   24.7838 H      0  0  0         999    55
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  2  0
  6  7  1  0
  7  8  1  0
  7 35  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 26  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 48  1  0
 21 22  1  0
 21 49  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 50  1  0
 25 51  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 52  1  0
 28 29  1  0
 28 53  1  0
 29 30  2  0
 29 54  1  0
 30 31  1  0
 31 55  1  0
M  END
>  <Name>  (18)
LON-WEI-b8d98729-21
 
>  <G-TOT>  (18)
-49.251
 
>  <RESIDUE_1>  (18)
GLY(143)A
 
>  <RESIDUE_2>  (18)
GLU(166)A
 
>  <RESIDUE_3>  (18)
GLN(189)A
 
>  <original SMILES>  (18)
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1
 
>  <ref_mols>  (18)
x0072_0
 
>  <ref_pdb>  (18)
x1093_0
 
$$$$
LON-WEI-b8d98729-23
  THINK    52020    3D                        LON-WEI-B8D98729-23(1)
 
 56 57                        999 V2000
    5.6510   -0.1574   21.9290 C      0  0  0         999     1
    6.6371    0.5838   21.4138 C      0  0  0         999     2
    8.0608    0.1476   21.5693 C      0  0  0         999     3
    8.9517    0.8153   21.1006 O      0  0  0           1  1621
    8.3502   -0.9958   22.2363 N      0  0  0         999     5
    9.7118   -1.4059   22.3875 C      0  0  0         999     6
   10.1350   -2.5171   23.0293 N      0  0  0         999     7
   11.4336   -2.5732   22.9715 O      0  0  0         999     8
   11.9315   -1.4950   22.2846 C      0  0  0         999     9
   10.8697   -0.7001   21.8791 C      0  0  0         999    10
   13.3787   -1.2218   22.0171 C      0  0  0         999    11
   14.2183   -2.3350   22.6304 C      0  0  0         999    12
   13.6170   -1.1773   20.5135 C      0  0  0         999    13
   13.7697    0.1134   22.6363 C      0  0  0         999    14
    7.2968   -1.7899   22.7878 C      0  2  0         999    15
    7.7050   -3.2302   22.7999 C      0  0  0         999    16
    8.8733   -3.5161   22.9112 O      0  0  0         999    17
    6.7712   -4.2053   22.6870 N      0  0  0           1  1309
    7.1672   -5.5794   22.6993 C      0  0  0         999    19
    5.9385   -6.4682   22.5586 C      0  0  0         999    20
    8.1171   -5.8422   21.5383 C      0  0  0         999    21
    7.8723   -5.8925   24.0125 C      0  0  0         999    22
    7.0167   -1.3409   24.1880 C      0  0  0         999    23
    6.5428   -2.2554   25.1426 C      0  0  0         999    24
    6.2890   -1.7816   26.4415 C      0  0  0         999    25
    6.5311   -0.4230   26.7305 C      0  0  0         999    26
    6.9922    0.4573   25.8125 N      0  0  0           1  1823
    7.2267    0.0034   24.5581 C      0  0  0         999    28
    4.6524    0.1486   21.8197 H      0  0  0         999    29
    5.8750   -1.0454   22.4425 H      0  0  0         999    30
    6.4135    1.4717   20.9004 H      0  0  0         999    31
   10.8984    0.1972   21.3349 H      0  0  0         999    32
   15.2665   -2.1517   22.4455 H      0  0  0         999    33
   13.9369   -3.2799   22.1901 H      0  0  0         999    34
   14.0433   -2.3700   23.6956 H      0  0  0         999    35
   14.6592   -0.9809   20.3102 H      0  0  0         999    36
   13.3398   -2.1267   20.0790 H      0  0  0         999    37
   13.0133   -0.3947   20.0785 H      0  0  0         999    38
   14.8134    0.3169   22.4467 H      0  0  0         999    39
   13.5995    0.0776   23.7021 H      0  0  0         999    40
   13.1678    0.8985   22.2035 H      0  0  0         999    41
    6.4064   -1.6735   22.1877 H      0  0  0         999    42
    5.8338   -3.9717   22.5980 H      0  0  0         999    43
    5.2577   -6.2895   23.3778 H      0  0  0         999    44
    6.2432   -7.5042   22.5658 H      0  0  0         999    45
    5.4419   -6.2473   21.6257 H      0  0  0         999    46
    8.9926   -5.2165   21.6284 H      0  0  0         999    47
    8.4161   -6.8801   21.5481 H      0  0  0         999    48
    7.6144   -5.6230   20.6078 H      0  0  0         999    49
    8.7455   -5.2665   24.1211 H      0  0  0         999    50
    8.1723   -6.9299   24.0197 H      0  0  0         999    51
    7.1960   -5.7096   24.8346 H      0  0  0         999    52
    6.3830   -3.2629   24.8940 H      0  0  0         999    53
    5.9250   -2.4283   27.1843 H      0  0  0         999    54
    6.3444   -0.0780   27.7046 H      0  0  0         999    55
    7.5784    0.6777   23.8343 H      0  0  0         999    56
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 53  1  0
 25 26  1  0
 25 54  1  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 28 56  1  0
M  END
>  <Name>  (19)
LON-WEI-b8d98729-23
 
>  <G-TOT>  (19)
-49.1
 
>  <RESIDUE_1>  (19)
ASN(142)A
 
>  <RESIDUE_2>  (19)
GLU(166)A
 
>  <RESIDUE_3>  (19)
GLN(189)A
 
>  <original SMILES>  (19)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (19)
x0072_0
 
>  <ref_pdb>  (19)
x1093_0
 
$$$$
CHR-SOS-e960e883-6
  THINK    52020    3D                        CHR-SOS-E960E883-6(62)
 
 46 48                        999 V2000
    7.2463    1.3533   20.9134 C      0  0  0         999     1
    6.8542    0.8291   19.5672 C      0  0  0         999     2
    5.6925    1.2878   18.9217 C      0  0  0         999     3
    5.3719    0.7731   17.6490 C      0  0  0         999     4
    6.1273   -0.1526   17.0142 N      0  0  0           1  1344
    7.2410   -0.6027   17.6404 C      0  0  0         999     6
    7.6357   -0.1356   18.9108 C      0  0  0         999     7
    8.8228   -0.6404   19.5281 N      0  0  0         999     8
    9.1855   -0.2028   20.7581 C      0  0  0         999     9
    8.5061    0.6140   21.3333 O      0  0  0           1  1621
   10.4283   -0.7312   21.4042 C      0  0  0         999    11
   10.2622   -0.7220   22.9183 C      0  0  0         999    12
    9.1209   -1.5505   23.4200 C      0  0  0         999    13
    8.4519   -1.1835   24.6012 C      0  0  0         999    14
    7.3796   -1.9620   25.0742 C      0  0  0         999    15
    6.9755   -3.1078   24.3670 C      0  0  0         999    16
    7.6447   -3.4761   23.1844 C      0  0  0         999    17
    7.1251   -4.9557   22.2707 S      0  0  0         999    18
    5.9656   -4.5381   21.1840 N      0  0  0           1  1309
    6.5837   -5.9077   23.1902 O      0  0  0         999   312
    8.2466   -5.5235   21.5890 O      0  0  0         999   312
    8.7163   -2.6971   22.7106 C      0  0  0         999    22
   11.6168   -1.0062   23.6184 C      0  0  0         999    23
   11.6379    0.4444   24.1616 C      0  0  0         999    24
   10.2879    0.7284   23.4616 C      0  0  0         999    25
    8.1619    0.8788   21.2342 H      0  0  0         999    26
    6.4623    1.1379   21.6245 H      0  0  0         999    27
    7.3956    2.4214   20.8547 H      0  0  0         999    28
    5.0739    2.0017   19.3800 H      0  0  0         999    29
    4.5057    1.1251   17.1709 H      0  0  0         999    30
    7.8324   -1.3263   17.1617 H      0  0  0         999    31
    9.3684   -1.2962   19.0663 H      0  0  0         999    32
   10.6045   -1.7425   21.0690 H      0  0  0         999    33
   11.2682   -0.1098   21.1306 H      0  0  0         999    34
    8.7528   -0.3279   25.1303 H      0  0  0         999    35
    6.8808   -1.6869   25.9564 H      0  0  0         999    36
    6.1752   -3.6885   24.7204 H      0  0  0         999    37
    5.6696   -5.3450   20.6727 H      0  0  0         999    38
    5.1829   -4.1468   21.6681 H      0  0  0         999    39
    9.2144   -2.9711   21.8278 H      0  0  0         999    40
   11.4875   -1.7126   24.4249 H      0  0  0         999    41
   12.4269   -1.2420   22.9441 H      0  0  0         999    42
   12.4326    1.0119   23.7001 H      0  0  0         999    43
   11.6055    0.5176   25.2386 H      0  0  0         999    44
    9.5048    0.8755   24.1907 H      0  0  0         999    45
   10.3337    1.4899   22.6971 H      0  0  0         999    46
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 13  1  0
 12 23  1  0
 12 25  1  0
 13 14  1  0
 13 22  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 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
M  END
>  <Name>  (20)
CHR-SOS-e960e883-6
 
>  <G-TOT>  (20)
-49.021
 
>  <RESIDUE_1>  (20)
ASN(142)A
 
>  <RESIDUE_2>  (20)
SER(144)A
 
>  <RESIDUE_3>  (20)
GLU(166)A
 
>  <original SMILES>  (20)
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1
 
>  <ref_mols>  (20)
x0678_0,x0946_0
 
>  <ref_pdb>  (20)
x1093_0
 
$$$$
TRY-UNI-2eddb1ff-7
  THINK    52020    3D                        TRY-UNI-2EDDB1FF-7(1)
 
 40 42                        999 V2000
   11.1692    6.0610   23.6740 C      0  0  0         999     1
   12.2288    5.1205   23.1904 C      0  0  0         999     2
   13.5908    5.4588   23.2748 C      0  0  0         999     3
   14.5519    4.5344   22.8174 C      0  0  0         999     4
   14.2284    3.3312   22.2906 N      0  0  0         999     5
   12.9157    3.0091   22.1993 C      0  0  0         999     6
   11.8922    3.8736   22.6387 C      0  0  0         999     7
   10.5213    3.4835   22.5235 N      0  0  0           1  1822
   10.2021    2.2793   21.9906 C      0  0  0         999     9
   11.0756    1.5354   21.6126 O      0  0  0         999    10
    8.7669    1.8709   21.8699 C      0  0  0         999    11
    8.6568    0.3815   21.9727 C      0  0  0         999    12
    9.5871   -0.3406   22.7407 C      0  0  0         999    13
    9.4853   -1.7407   22.8374 C      0  0  0         999    14
   10.6662   -2.6546   23.8119 Cl     0  0  0         999    15
    8.4532   -2.4195   22.1661 C      0  0  0         999    16
    7.5214   -1.6973   21.3969 C      0  0  0         999    17
    6.4886   -2.3756   20.7239 O      0  0  0           1  1335
    5.7280   -1.4030   20.0491 C      0  1  0         999    19
    5.1023   -1.9967   18.7601 C      0  0  0         999    20
    5.9616   -0.9745   17.9709 C      0  0  0         999    21
    6.0632   -0.6689   16.8066 O      0  0  0           1  1344
    6.6085   -0.5241   19.2302 N      0  0  0         999    23
    7.6224   -0.2972   21.3010 C      0  0  0         999    24
   10.1957    5.6187   23.5222 H      0  0  0         999    25
   11.2325    6.9871   23.1220 H      0  0  0         999    26
   11.3153    6.2580   24.7258 H      0  0  0         999    27
   13.8870    6.3846   23.6718 H      0  0  0         999    28
   15.5673    4.7922   22.8893 H      0  0  0         999    29
   12.6507    2.0811   21.7858 H      0  0  0         999    30
    9.8198    4.0809   22.8269 H      0  0  0         999    31
    8.1958    2.3284   22.6643 H      0  0  0         999    32
    8.3794    2.1954   20.9154 H      0  0  0         999    33
   10.3584    0.1652   23.2424 H      0  0  0         999    34
    8.3776   -3.4642   22.2385 H      0  0  0         999    35
    5.0294   -0.8705   20.6775 H      0  0  0         999    36
    4.0535   -1.7477   18.6936 H      0  0  0         999    37
    5.3388   -3.0338   18.5728 H      0  0  0         999    38
    7.3233    0.0979   19.4376 H      0  0  0         999    39
    6.9264    0.2415   20.7285 H      0  0  0         999    40
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 24  2  0
 13 14  2  0
 13 34  1  0
 14 16  1  0
 14 15  1  0
 16 17  2  0
 16 35  1  0
 17 24  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  2  0
 21 23  1  0
 23 39  1  0
 24 40  1  0
M  END
>  <Name>  (21)
TRY-UNI-2eddb1ff-7
 
>  <G-TOT>  (21)
-49.017
 
>  <RESIDUE_1>  (21)
GLY(143)A
 
>  <RESIDUE_2>  (21)
SER(144)A
 
>  <RESIDUE_3>  (21)
GLN(189)A
 
>  <original SMILES>  (21)
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1
 
>  <ref_mols>  (21)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (21)
x1093_0
 
$$$$
LON-WEI-b8d98729-20
  THINK    52020    3D                        LON-WEI-B8D98729-20(1)
 
 64 66                        999 V2000
    6.0376    0.7325   18.7262 C      0  0  0         999     1
    6.3125   -0.2414   19.6000 C      0  0  0         999     2
    7.1839    0.0399   20.7842 C      0  0  0         999     3
    7.6419    1.1457   20.9481 O      0  0  0         999     4
    7.4592   -0.9458   21.6724 N      0  0  0         999     5
    6.9147   -2.2526   21.4725 C      0  0  0         999     6
    6.0878   -2.6732   20.4275 N      0  0  0         999     7
    5.7327   -3.9547   20.5297 N      0  0  0           1  1335
    6.3378   -4.4224   21.6479 C      0  0  0         999     9
    7.0975   -3.3754   22.2792 C      0  0  0         999    10
    6.2316   -5.8267   22.1550 C      0  0  0         999    11
    5.3424   -6.6326   21.2174 C      0  0  0         999    12
    5.6203   -5.8172   23.5495 C      0  0  0         999    13
    7.6176   -6.4557   22.2097 C      0  0  0         999    14
    8.2911   -0.6798   22.8048 C      0  2  0         999    15
    9.2804    0.3901   22.4625 C      0  0  0         999    16
    8.9854    1.2365   21.6532 O      0  0  0           1  1621
   10.4981    0.4088   23.0570 N      0  0  0         999    18
   11.4396    1.4333   22.7261 C      0  0  0         999    19
   11.0998    2.4226   21.7869 C      0  0  0         999    20
    9.7528    2.4038   21.1345 C      0  0  0         999    21
   12.0254    3.4303   21.4597 C      0  0  0         999    22
   13.2911    3.4494   22.0714 C      0  0  0         999    23
   13.6316    2.4593   23.0119 C      0  0  0         999    24
   12.7060    1.4520   23.3399 C      0  0  0         999    25
   13.0678    0.4003   24.3416 C      0  0  0         999    26
   13.7146   -0.7820   23.6322 C      0  0  0         999    27
    7.4414   -0.2235   23.9496 C      0  0  0         999    28
    6.1180   -0.6776   24.0733 C      0  0  0         999    29
    5.3605   -0.2133   25.1627 C      0  0  0         999    30
    5.9606    0.6701   26.0828 C      0  0  0         999    31
    7.2366    1.1037   25.9671 N      0  0  0           1  1823
    7.9637    0.6652   24.9115 C      0  0  0         999    33
    5.4262    0.5351   17.8957 H      0  0  0         999    34
    6.4325    1.6944   18.8704 H      0  0  0         999    35
    5.9172   -1.2035   19.4560 H      0  0  0         999    36
    5.8017   -2.0938   19.7041 H      0  0  0         999    37
    7.6673   -3.4423   23.1583 H      0  0  0         999    38
    5.2573   -7.6491   21.5717 H      0  0  0         999    39
    4.3614   -6.1831   21.1802 H      0  0  0         999    40
    5.7739   -6.6333   20.2272 H      0  0  0         999    41
    5.5396   -6.8266   23.9245 H      0  0  0         999    42
    4.6376   -5.3713   23.5066 H      0  0  0         999    43
    6.2474   -5.2385   24.2115 H      0  0  0         999    44
    7.5491   -7.4698   22.5749 H      0  0  0         999    45
    8.0486   -6.4601   21.2192 H      0  0  0         999    46
    8.2469   -5.8790   22.8714 H      0  0  0         999    47
    8.8174   -1.5809   23.0840 H      0  0  0         999    48
   10.7312   -0.2726   23.7065 H      0  0  0         999    49
    9.6703    3.2327   20.4475 H      0  0  0         999    50
    8.9869    2.4874   21.8911 H      0  0  0         999    51
    9.6268    1.4763   20.5961 H      0  0  0         999    52
   11.7707    4.1685   20.7581 H      0  0  0         999    53
   13.9815    4.2016   21.8270 H      0  0  0         999    54
   14.5771    2.4723   23.4688 H      0  0  0         999    55
   13.7626    0.8118   25.0587 H      0  0  0         999    56
   12.1766    0.0690   24.8536 H      0  0  0         999    57
   13.9778   -1.5446   24.3504 H      0  0  0         999    58
   14.6054   -0.4491   23.1207 H      0  0  0         999    59
   13.0204   -1.1915   22.9136 H      0  0  0         999    60
    5.7074   -1.3434   23.3732 H      0  0  0         999    61
    4.3641   -0.5195   25.2889 H      0  0  0         999    62
    5.3896    1.0077   26.8972 H      0  0  0         999    63
    8.9537    0.9996   24.8058 H      0  0  0         999    64
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  2  0
  6  7  1  0
  7  8  1  0
  7 37  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 38  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 16  1  0
 15 28  1  0
 15 48  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 49  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 23 24  2  0
 23 54  1  0
 24 25  1  0
 24 55  1  0
 25 26  1  0
 26 27  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 30 62  1  0
 31 32  2  0
 31 63  1  0
 32 33  1  0
 33 64  1  0
M  END
>  <Name>  (22)
LON-WEI-b8d98729-20
 
>  <G-TOT>  (22)
-48.923
 
>  <RESIDUE_1>  (22)
GLY(143)A
 
>  <RESIDUE_2>  (22)
GLU(166)A
 
>  <RESIDUE_3>  (22)
GLN(189)A
 
>  <original SMILES>  (22)
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
 
>  <ref_mols>  (22)
x0072_0
 
>  <ref_pdb>  (22)
x1093_0
 
$$$$
TRY-UNI-2eddb1ff-8
  THINK    52020    3D                        TRY-UNI-2EDDB1FF-8(1)
 
 43 45                        999 V2000
   11.1758    6.0584   23.6719 C      0  0  0         999     1
   12.2325    5.1142   23.1902 C      0  0  0         999     2
   13.5954    5.4477   23.2760 C      0  0  0         999     3
   14.5540    4.5193   22.8203 C      0  0  0         999     4
   14.2267    3.3169   22.2939 N      0  0  0         999     5
   12.9132    2.9993   22.2016 C      0  0  0         999     6
   11.8922    3.8678   22.6392 C      0  0  0         999     7
   10.5202    3.4823   22.5226 N      0  0  0           1  1822
   10.1972    2.2789   21.9902 C      0  0  0         999     9
   11.0689    1.5315   21.6138 O      0  0  0         999    10
    8.7609    1.8753   21.8681 C      0  2  0         999    11
    8.2137    2.3295   20.5215 C      0  0  0         999    12
    8.6529    0.3858   21.9722 C      0  0  0         999    13
    9.5837   -0.3346   22.7415 C      0  0  0         999    14
    9.4839   -1.7345   22.8392 C      0  0  0         999    15
   10.6655   -2.6463   23.8150 Cl     0  0  0         999    16
    8.4532   -2.4154   22.1677 C      0  0  0         999    17
    7.5206   -1.6950   21.3975 C      0  0  0         999    18
    6.4889   -2.3751   20.7241 O      0  0  0           1  1335
    5.7271   -1.4037   20.0490 C      0  1  0         999    20
    5.1033   -1.9980   18.7594 C      0  0  0         999    21
    5.9617   -0.9746   17.9715 C      0  0  0         999    22
    6.0639   -0.6682   16.8073 O      0  0  0           1  1344
    6.6071   -0.5232   19.2315 N      0  0  0         999    24
    7.6198   -0.2946   21.3004 C      0  0  0         999    25
   10.2010    5.6196   23.5195 H      0  0  0         999    26
   11.2428    6.9841   23.1191 H      0  0  0         999    27
   11.3212    6.2560   24.7241 H      0  0  0         999    28
   13.8946    6.3729   23.6725 H      0  0  0         999    29
   15.5700    4.7741   22.8932 H      0  0  0         999    30
   12.6454    2.0719   21.7884 H      0  0  0         999    31
    9.8204    4.0827   22.8250 H      0  0  0         999    32
    8.1898    2.3340   22.6621 H      0  0  0         999    33
    7.1769    2.0413   20.4278 H      0  0  0         999    34
    8.7861    1.8706   19.7289 H      0  0  0         999    35
    8.2941    3.4039   20.4457 H      0  0  0         999    36
   10.3540    0.1729   23.2432 H      0  0  0         999    37
    8.3789   -3.4602   22.2409 H      0  0  0         999    38
    5.0272   -0.8724   20.6772 H      0  0  0         999    39
    4.0542   -1.7501   18.6922 H      0  0  0         999    40
    5.3412   -3.0349   18.5720 H      0  0  0         999    41
    7.3208    0.0995   19.4394 H      0  0  0         999    42
    6.9233    0.2428   20.7269 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  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 13  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 25  2  0
 14 15  2  0
 14 37  1  0
 15 17  1  0
 15 16  1  0
 17 18  2  0
 17 38  1  0
 18 25  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  2  0
 22 24  1  0
 24 42  1  0
 25 43  1  0
M  END
>  <Name>  (23)
TRY-UNI-2eddb1ff-8
 
>  <G-TOT>  (23)
-48.915
 
>  <RESIDUE_1>  (23)
GLY(143)A
 
>  <RESIDUE_2>  (23)
SER(144)A
 
>  <RESIDUE_3>  (23)
GLN(189)A
 
>  <original SMILES>  (23)
Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1
 
>  <ref_mols>  (23)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (23)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-3
  THINK    52020    3D                        GAB-REV-4A4E2FF3-3(1)
 
 45 48                        999 V2000
    5.8690   -5.8472   20.8344 C      0  0  0         999     1
    6.2235   -4.5037   21.3925 C      0  0  0         999     2
    5.8925   -3.4997   20.8075 O      0  0  0           1  1335
    6.9163   -4.4137   22.5540 N      0  0  0           1  1309
    7.2499   -3.1255   23.0784 C      0  0  0         999     5
    7.4167   -2.1269   21.9399 C      0  0  0         999     6
    7.7813   -0.7907   22.5093 C      0  0  0         999     7
    8.4931   -0.5679   23.6878 C      0  0  0         999     8
    8.6073    0.8151   23.8493 N      0  0  0         999     9
    7.9827    1.4679   22.7824 C      0  0  0         999    10
    7.8189    2.8281   22.4652 C      0  0  0         999    11
    8.3814    3.8806   23.3702 C      0  0  0         999    12
    9.7824    4.2069   22.9536 C      0  0  0         999    13
   10.6360    3.3501   22.3721 N      0  0  0           1  1822
   11.8230    4.0448   22.1493 C      0  0  0         999    15
   13.0290    3.6129   21.5685 C      0  0  0         999    16
   14.1114    4.5043   21.4457 C      0  0  0         999    17
   13.9880    5.8286   21.9033 C      0  0  0         999    18
   12.7810    6.2620   22.4848 C      0  0  0         999    19
   11.6987    5.3705   22.6068 C      0  0  0         999    20
   10.3982    5.4504   23.1121 N      0  0  0         999    21
    7.1264    3.2016   21.2979 C      0  0  0         999    22
    6.5974    2.2145   20.4469 C      0  0  0         999    23
    5.9184    2.5810   19.3024 F      0  0  0         999    24
    6.7614    0.8522   20.7635 C      0  0  0         999    25
    7.4546    0.4790   21.9304 C      0  0  0         999    26
    6.2439   -6.6221   21.4865 H      0  0  0         999    27
    4.7945   -5.9314   20.7575 H      0  0  0         999    28
    6.3094   -5.9576   19.8541 H      0  0  0         999    29
    7.1840   -5.2176   23.0267 H      0  0  0         999    30
    6.4607   -2.7910   23.7356 H      0  0  0         999    31
    8.1740   -3.1930   23.6337 H      0  0  0         999    32
    6.4875   -2.0443   21.3949 H      0  0  0         999    33
    8.1986   -2.4628   21.2746 H      0  0  0         999    34
    8.8729   -1.3037   24.3340 H      0  0  0         999    35
    9.0527    1.2564   24.5900 H      0  0  0         999    36
    7.7720    4.7705   23.3072 H      0  0  0         999    37
    8.3837    3.5168   24.3869 H      0  0  0         999    38
   10.4601    2.4222   22.1492 H      0  0  0         999    39
   13.1220    2.6242   21.2266 H      0  0  0         999    40
   15.0112    4.1809   21.0117 H      0  0  0         999    41
   14.7957    6.4939   21.8112 H      0  0  0         999    42
   12.6887    7.2507   22.8275 H      0  0  0         999    43
    7.0048    4.2178   21.0624 H      0  0  0         999    44
    6.3658    0.1144   20.1289 H      0  0  0         999    45
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 26  2  0
 11 12  1  0
 11 22  2  0
 12 13  1  0
 12 37  1  0
 12 38  1  0
 13 14  1  0
 13 21  2  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
 19 43  1  0
 20 21  1  0
 22 23  1  0
 22 44  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 45  1  0
M  END
>  <Name>  (24)
GAB-REV-4a4e2ff3-3
 
>  <G-TOT>  (24)
-48.761
 
>  <RESIDUE_1>  (24)
ASN(142)A
 
>  <RESIDUE_2>  (24)
GLY(143)A
 
>  <RESIDUE_3>  (24)
GLN(189)A
 
>  <original SMILES>  (24)
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12
 
>  <ref_mols>  (24)
x0104_0
 
>  <ref_pdb>  (24)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-8
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-8(3)
 
 62 64                        999 V2000
    5.4085   -1.1889   19.9186 C      0  0  0         999     1
    5.9083    0.0280   20.1574 C      0  0  0         999     2
    7.0280    0.1986   21.1364 C      0  0  0         999     3
    7.4783    1.2982   21.3536 O      0  0  0         999     4
    7.5358   -0.8805   21.7793 N      0  0  0         999     5
    7.0035   -2.1813   21.5157 C      0  0  0         999     6
    5.9989   -2.4642   20.6571 N      0  0  0         999     7
    5.7764   -3.7461   20.6698 O      0  0  0           1  1335
    6.6287   -4.3735   21.5432 C      0  0  0         999     9
    7.4493   -3.4179   22.1240 C      0  0  0         999    10
    6.6668   -5.8435   21.8227 C      0  0  0         999    11
    5.6054   -6.5394   20.9808 C      0  0  0         999    12
    8.0405   -6.3925   21.4609 C      0  0  0         999    13
    6.3903   -6.0907   23.2998 C      0  0  0         999    14
    8.6019   -0.7194   22.7187 C      0  2  0         999    15
    9.4472    0.4517   22.3252 C      0  0  0         999    16
    8.9423    1.3794   21.7387 O      0  0  0           1  1621
   10.7685    0.4709   22.6244 N      0  0  0         999    18
   11.5708    1.5924   22.2455 C      0  2  0         999    19
   10.6964    2.8598   22.2415 C      0  0  0         999    20
   11.4970    4.1770   22.1995 C      0  0  0         999    21
   12.5860    4.1763   23.1856 N      0  0  0         999    22
   13.3361    5.4100   23.0542 C      0  0  0         999    23
   13.5178    3.0449   23.1114 C      0  0  0         999    24
   12.7707    1.6989   23.2003 C      0  0  0         999    25
    8.0313   -0.4843   24.0826 C      0  0  0         999    26
    7.7605   -1.5692   24.9328 C      0  0  0         999    27
    7.2184   -1.2948   26.2006 C      0  0  0         999    28
    6.9837    0.0467   26.5654 C      0  0  0         999    29
    7.2485    1.0922   25.7489 N      0  0  0           1  1823
    7.7613    0.8276   24.5233 C      0  0  0         999    31
    4.6228   -1.3083   19.2323 H      0  0  0         999    32
    5.8016   -2.0248   20.4176 H      0  0  0         999    33
    5.5152    0.8641   19.6584 H      0  0  0         999    34
    8.2104   -3.5572   22.8338 H      0  0  0         999    35
    5.6206   -7.6022   21.1718 H      0  0  0         999    36
    5.8041   -6.3603   19.9345 H      0  0  0         999    37
    4.6323   -6.1439   21.2330 H      0  0  0         999    38
    8.0780   -7.4538   21.6591 H      0  0  0         999    39
    8.2319   -6.2174   20.4126 H      0  0  0         999    40
    8.7936   -5.8915   22.0513 H      0  0  0         999    41
    6.4164   -7.1496   23.5084 H      0  0  0         999    42
    5.4157   -5.6996   23.5521 H      0  0  0         999    43
    7.1415   -5.5900   23.8933 H      0  0  0         999    44
    9.2083   -1.6130   22.7318 H      0  0  0         999    45
   11.1702   -0.2760   23.0949 H      0  0  0         999    46
   11.9418    1.4272   21.2445 H      0  0  0         999    47
   10.0311    2.8253   21.3917 H      0  0  0         999    48
   10.0968    2.8583   23.1399 H      0  0  0         999    49
   10.8329    5.0038   22.4034 H      0  0  0         999    50
   11.9177    4.3000   21.2125 H      0  0  0         999    51
   14.1431    5.4290   23.7718 H      0  0  0         999    52
   13.7432    5.4767   22.0560 H      0  0  0         999    53
   12.6800    6.2489   23.2306 H      0  0  0         999    54
   14.2263    3.1132   23.9235 H      0  0  0         999    55
   14.0517    3.0896   22.1734 H      0  0  0         999    56
   13.4628    0.8976   22.9872 H      0  0  0         999    57
   12.4115    1.5766   24.2114 H      0  0  0         999    58
    7.9572   -2.5550   24.6303 H      0  0  0         999    59
    6.9921   -2.0760   26.8644 H      0  0  0         999    60
    6.5842    0.2438   27.5164 H      0  0  0         999    61
    7.9650    1.6297   23.8768 H      0  0  0         999    62
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 35  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 16  1  0
 15 26  1  0
 15 45  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 46  1  0
 19 20  1  0
 19 25  1  0
 19 47  1  0
 20 21  1  0
 20 48  1  0
 20 49  1  0
 21 22  1  0
 21 50  1  0
 21 51  1  0
 22 23  1  0
 22 24  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 25  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 31 62  1  0
M  END
>  <Name>  (25)
ERI-UCB-fbdd3ea1-8
 
>  <G-TOT>  (25)
-48.659
 
>  <RESIDUE_1>  (25)
GLY(143)A
 
>  <RESIDUE_2>  (25)
GLU(166)A
 
>  <RESIDUE_3>  (25)
GLN(189)A
 
>  <original SMILES>  (25)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1
 
>  <ref_mols>  (25)
x0072_0
 
>  <ref_pdb>  (25)
x1093_0
 
$$$$
LON-WEI-b8d98729-18
  THINK    52020    3D                        LON-WEI-B8D98729-18(17)
 
 63 65                        999 V2000
    6.0002    0.5312   18.8917 C      0  0  0         999     1
    6.3001   -0.4052   19.7979 C      0  0  0         999     2
    7.1724   -0.0651   20.9657 C      0  0  0         999     3
    7.6017    1.0571   21.0920 O      0  0  0         999  1621
    7.4790   -1.0151   21.8813 N      0  0  0         999     5
    6.9701   -2.3428   21.7320 C      0  0  0         999     6
    7.2851   -3.3316   22.6781 C      0  0  0         999     7
    6.7651   -4.6228   22.4810 C      0  0  0         999     8
    5.9463   -4.8640   21.3589 C      0  0  0         999     9
    5.3914   -6.2410   21.1642 C      0  0  0         999    10
    6.3552   -7.2702   21.7398 C      0  0  0         999    11
    4.0503   -6.3505   21.8777 C      0  0  0         999    12
    5.6386   -3.9103   20.4500 N      0  0  0           1  1335
    6.1481   -2.6687   20.6338 C      0  0  0         999    14
    8.3119   -0.6903   22.9977 C      0  2  0         999    15
    9.2903    0.3721   22.6036 C      0  0  0         999    16
    8.9827    1.1799   21.7602 O      0  0  0           1  1621
   10.5102    0.4271   23.1891 N      0  0  0         999  1624
   11.4403    1.4442   22.8095 C      0  0  0         999    19
   12.7053    1.5027   23.4199 C      0  0  0         999    20
   13.0777    0.4997   24.4665 C      0  0  0         999    21
   13.6209    2.5037   23.0481 C      0  0  0         999    22
   13.2730    3.4458   22.0658 C      0  0  0         999    23
   12.0068    3.3883   21.4538 C      0  0  0         999    24
   11.0912    2.3875   21.8251 C      0  0  0         999    25
    9.7454    2.3250   21.1728 C      0  0  0         999    26
    8.7510    3.1613   21.9668 C      0  0  0         999    27
    7.4612   -0.1900   24.1228 C      0  0  0         999    28
    6.1411   -0.6465   24.2688 C      0  0  0         999    29
    5.3820   -0.1401   25.3383 C      0  0  0         999    30
    5.9779    0.7862   26.2180 C      0  0  0         999    31
    7.2505    1.2225   26.0808 N      0  0  0           1  1823
    7.9789    0.7427   25.0442 C      0  0  0         999    33
    5.3881    0.2929   18.0729 H      0  0  0         999    34
    6.3765    1.5056   18.9998 H      0  0  0         999    35
    5.9236   -1.3795   19.6901 H      0  0  0         999    36
    7.8905   -3.1134   23.5074 H      0  0  0         999    37
    6.9825   -5.3951   23.1586 H      0  0  0         999    38
    5.2538   -6.4274   20.1095 H      0  0  0         999    39
    5.9588   -8.2653   21.6012 H      0  0  0         999    40
    6.4921   -7.0827   22.7946 H      0  0  0         999    41
    7.3072   -7.1913   21.2350 H      0  0  0         999    42
    3.6406   -7.3405   21.7434 H      0  0  0         999    43
    4.1881   -6.1598   22.9315 H      0  0  0         999    44
    3.3668   -5.6216   21.4682 H      0  0  0         999    45
    5.9228   -1.9212   19.9313 H      0  0  0         999    46
    8.8472   -1.5724   23.3157 H      0  0  0         999    47
   10.7529   -0.2235   23.8667 H      0  0  0         999    48
   14.0783    0.6985   24.8204 H      0  0  0         999    49
   12.3853    0.5691   25.2923 H      0  0  0         999    50
   13.0358   -0.4932   24.0443 H      0  0  0         999    51
   14.5653    2.5459   23.5050 H      0  0  0         999    52
   13.9569    4.1932   21.7879 H      0  0  0         999    53
   11.7455    4.0925   20.7202 H      0  0  0         999    54
    9.8167    2.7119   20.1665 H      0  0  0         999    55
    9.4089    1.2996   21.1406 H      0  0  0         999    56
    7.7781    3.1197   21.5009 H      0  0  0         999    57
    9.0902    4.1861   21.9984 H      0  0  0         999    58
    8.6829    2.7753   22.9731 H      0  0  0         999    59
    5.7335   -1.3449   23.5991 H      0  0  0         999    60
    4.3882   -0.4473   25.4792 H      0  0  0         999    61
    5.4055    1.1553   27.0172 H      0  0  0         999    62
    8.9662    1.0786   24.9225 H      0  0  0         999    63
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 10 12  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 14  1  0
 14 46  1  0
 15 16  1  0
 15 28  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 23  1  0
 22 52  1  0
 23 24  2  0
 23 53  1  0
 24 25  1  0
 24 54  1  0
 25 26  1  0
 26 27  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 60  1  0
 30 31  1  0
 30 61  1  0
 31 32  2  0
 31 62  1  0
 32 33  1  0
 33 63  1  0
M  END
>  <Name>  (26)
LON-WEI-b8d98729-18
 
>  <G-TOT>  (26)
-48.594
 
>  <RESIDUE_1>  (26)
GLY(143)A
 
>  <RESIDUE_2>  (26)
GLU(166)A
 
>  <RESIDUE_3>  (26)
GLN(189)A
 
>  <original SMILES>  (26)
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
 
>  <ref_mols>  (26)
x0072_0
 
>  <ref_pdb>  (26)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-13
  THINK    52020    3D                        NIM-NMI-8BB27A2B-13(12)
 
 57 59                        999 V2000
    5.8970    1.1623   20.7307 C      0  0  0         999     1
    7.0924    1.7182   20.5124 C      0  0  0         999     2
    8.3376    1.0068   20.9413 C      0  0  0         999     3
    9.4178    1.5128   20.7516 O      0  0  0           1  1621
    8.2535   -0.2051   21.5418 N      0  0  0         999     5
    9.4455   -0.8818   21.9450 C      0  0  0         999     6
    9.5030   -2.0931   22.5404 N      0  0  0         999     7
   10.7467   -2.3986   22.7658 O      0  0  0         999     8
   11.5747   -1.3963   22.3282 C      0  0  0         999     9
   10.7959   -0.3842   21.7860 C      0  0  0         999    10
   13.0681   -1.3941   22.4190 C      0  0  0         999    11
   13.5294   -2.6864   23.0782 C      0  0  0         999    12
   13.6613   -1.2989   21.0201 C      0  0  0         999    13
   13.5279   -0.2046   23.2508 C      0  0  0         999    14
    6.9766   -0.8032   21.7712 C      0  2  0         999    15
    7.1055   -2.2931   21.7404 C      0  0  0         999    16
    6.1727   -2.9634   21.3632 O      0  0  0           1  1335
    8.2573   -2.8878   22.1316 N      0  0  0         999  1309
    8.3754   -4.3111   22.0998 C      0  0  0         999    19
    7.0338   -4.9334   22.3276 C      0  0  0         999    20
    6.6132   -5.2358   23.6332 C      0  0  0         999    21
    5.3540   -5.8225   23.8498 C      0  0  0         999    22
    4.5145   -6.1062   22.7587 C      0  0  0         999    23
    2.9196   -6.8489   23.0328 Cl     0  0  0         999    24
    4.9349   -5.8035   21.4508 C      0  0  0         999    25
    6.1932   -5.2167   21.2353 C      0  0  0         999    26
    6.4607   -0.3772   23.1102 C      0  0  0         999    27
    5.0798   -0.2593   23.3308 C      0  0  0         999    28
    4.6487    0.1520   24.6035 C      0  0  0         999    29
    5.6118    0.4131   25.5989 C      0  0  0         999    30
    6.9429    0.2952   25.3895 N      0  0  0           1  1823
    7.3598   -0.0908   24.1572 C      0  0  0         999    32
    5.0238    1.6616   20.4301 H      0  0  0         999    33
    5.8307    0.2274   21.2032 H      0  0  0         999    34
    7.1585    2.6530   20.0399 H      0  0  0         999    35
   11.1097    0.5225   21.3624 H      0  0  0         999    36
   14.6066   -2.6997   23.1513 H      0  0  0         999    37
   13.1991   -3.5266   22.4864 H      0  0  0         999    38
   13.1021   -2.7563   24.0674 H      0  0  0         999    39
   14.7387   -1.2964   21.0755 H      0  0  0         999    40
   13.3339   -2.1455   20.4348 H      0  0  0         999    41
   13.3250   -0.3873   20.5498 H      0  0  0         999    42
   14.6051   -0.1962   23.3207 H      0  0  0         999    43
   13.1044   -0.2745   24.2418 H      0  0  0         999    44
   13.1939    0.7094   22.7838 H      0  0  0         999    45
    6.2873   -0.4856   21.0033 H      0  0  0         999    46
    9.0029   -2.3466   22.4344 H      0  0  0         999    47
    8.7536   -4.6173   21.1362 H      0  0  0         999    48
    9.0575   -4.6333   22.8731 H      0  0  0         999    49
    7.2398   -5.0246   24.4490 H      0  0  0         999    50
    5.0414   -6.0485   24.8242 H      0  0  0         999    51
    4.3085   -6.0159   20.6358 H      0  0  0         999    52
    6.5070   -4.9891   20.2591 H      0  0  0         999    53
    4.3903   -0.4708   22.5689 H      0  0  0         999    54
    3.6259    0.2622   24.8102 H      0  0  0         999    55
    5.2811    0.7143   26.5479 H      0  0  0         999    56
    8.3899   -0.1789   23.9782 H      0  0  0         999    57
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 48  1  0
 19 49  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 52  1  0
 26 53  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 54  1  0
 29 30  1  0
 29 55  1  0
 30 31  2  0
 30 56  1  0
 31 32  1  0
 32 57  1  0
M  END
>  <Name>  (27)
NIM-NMI-8bb27a2b-13
 
>  <G-TOT>  (27)
-48.533
 
>  <RESIDUE_1>  (27)
GLY(143)A
 
>  <RESIDUE_2>  (27)
GLU(166)A
 
>  <RESIDUE_3>  (27)
GLN(189)A
 
>  <original SMILES>  (27)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1
 
>  <ref_mols>  (27)
x0434_0
 
>  <ref_pdb>  (27)
x1093_0
 
$$$$
LON-WEI-b8d98729-26
  THINK    52020    3D                        LON-WEI-B8D98729-26(81)
 
 61 63                        999 V2000
    7.7163    0.3129   19.2648 C      0  0  0         999     1
    7.5710   -0.5958   20.2349 C      0  0  0         999     2
    8.1396   -0.3356   21.5956 C      0  0  0         999     3
    8.7103    0.7044   21.8233 O      0  0  0           1  1621
    8.0142   -1.2673   22.5710 N      0  0  0         999     5
    7.3381   -2.4989   22.3015 C      0  0  0         999     6
    7.2111   -3.4705   23.3076 C      0  0  0         999     7
    6.5436   -4.6667   22.9890 C      0  0  0         999     8
    6.0251   -4.8318   21.6885 C      0  0  0         999     9
    5.3091   -6.1057   21.3634 C      0  0  0         999    10
    5.4839   -6.4321   19.8862 C      0  0  0         999    11
    5.8853   -7.2387   22.2035 C      0  0  0         999    12
    6.1433   -3.8940   20.7211 N      0  0  0           1  1335
    6.7952   -2.7460   21.0241 C      0  0  0         999    14
    8.5576   -1.0191   23.8709 C      0  2  0         999    15
    9.7640   -0.1406   23.7523 C      0  0  0         999    16
   10.6554   -0.2422   24.5614 O      0  0  0         999  1628
    9.8551    0.7618   22.7452 N      0  0  0         999    18
   11.0099    1.5983   22.6369 C      0  0  0         999    19
   11.1060    2.5312   21.5890 C      0  0  0         999    20
   12.2425    3.3539   21.4809 C      0  0  0         999    21
   13.2828    3.2447   22.4199 C      0  0  0         999    22
   14.4191    4.0676   22.3110 O      0  0  0         999  1344
   14.2315    4.8818   21.1786 C      0  0  0         999    24
   13.1875    2.3111   23.4700 C      0  0  0         999    25
   12.0505    1.4888   23.5788 C      0  0  0         999    26
   11.9485    0.4973   24.6963 C      0  0  0         999    27
    7.5284   -0.3395   24.7184 C      0  0  0         999    28
    6.1621   -0.5891   24.5084 C      0  0  0         999    29
    5.2355    0.0801   25.3274 C      0  0  0         999    30
    5.7138    0.9555   26.3236 C      0  0  0         999    31
    7.0292    1.1924   26.5296 N      0  0  0           1  1823
    7.9229    0.5562   25.7336 C      0  0  0         999    33
    7.3175    0.1306   18.3104 H      0  0  0         999    34
    8.2298    1.2087   19.4573 H      0  0  0         999    35
    7.0578   -1.4916   20.0425 H      0  0  0         999    36
    7.6023   -3.3084   24.2688 H      0  0  0         999    37
    6.4340   -5.4240   23.7081 H      0  0  0         999    38
    4.2577   -5.9933   21.5841 H      0  0  0         999    39
    4.9694   -7.3509   19.6467 H      0  0  0         999    40
    6.5361   -6.5437   19.6661 H      0  0  0         999    41
    5.0772   -5.6281   19.2905 H      0  0  0         999    42
    5.3750   -8.1627   21.9765 H      0  0  0         999    43
    6.9378   -7.3470   21.9847 H      0  0  0         999    44
    5.7589   -7.0077   23.2508 H      0  0  0         999    45
    6.9000   -2.0125   20.2799 H      0  0  0         999    46
    8.8395   -1.9563   24.3281 H      0  0  0         999    47
    9.1367    0.8404   22.0971 H      0  0  0         999    48
   10.3298    2.6140   20.8866 H      0  0  0         999    49
   12.3132    4.0498   20.6975 H      0  0  0         999    50
   15.0807    5.5352   21.0500 H      0  0  0         999    51
   13.3388    5.4757   21.3080 H      0  0  0         999    52
   14.1237    4.2581   20.3030 H      0  0  0         999    53
   13.9643    2.2281   24.1713 H      0  0  0         999    54
   11.0147   -0.0407   24.6203 H      0  0  0         999    55
   12.7704   -0.2000   24.6333 H      0  0  0         999    56
   11.9886    1.0172   25.6428 H      0  0  0         999    57
    5.8422   -1.2558   23.7625 H      0  0  0         999    58
    4.2039   -0.0699   25.1989 H      0  0  0         999    59
    5.0152    1.4469   26.9346 H      0  0  0         999    60
    8.9473    0.7365   25.8784 H      0  0  0         999    61
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 10 12  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 14  1  0
 14 46  1  0
 15 16  1  0
 15 28  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 26  2  0
 20 21  2  0
 20 49  1  0
 21 22  1  0
 21 50  1  0
 22 25  2  0
 22 23  1  0
 23 24  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 26  1  0
 25 54  1  0
 26 27  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 58  1  0
 30 31  1  0
 30 59  1  0
 31 32  2  0
 31 60  1  0
 32 33  1  0
 33 61  1  0
M  END
>  <Name>  (28)
LON-WEI-b8d98729-26
 
>  <G-TOT>  (28)
-48.04
 
>  <RESIDUE_1>  (28)
GLY(143)A
 
>  <RESIDUE_2>  (28)
GLU(166)A
 
>  <RESIDUE_3>  (28)
GLN(189)A
 
>  <original SMILES>  (28)
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1
 
>  <ref_mols>  (28)
x0072_0
 
>  <ref_pdb>  (28)
x1093_0
 
$$$$
TRY-UNI-69298daf-2
  THINK    52020    3D                        TRY-UNI-69298DAF-2(1)
 
 47 49                        999 V2000
    7.4396   -2.2232   26.0880 C      0  0  0         999     1
    6.4526   -3.1246   26.1295 C      0  0  0         999     2
    6.3047   -4.1236   25.0242 C      0  0  0         999     3
    5.4117   -4.9360   25.0597 O      0  0  0         999     4
    7.1726   -4.1160   23.9834 N      0  0  0         999     5
    8.1740   -3.2029   23.9435 C      0  0  0         999     6
    8.2952   -2.3943   24.8317 O      0  0  0         999     7
    9.1282   -3.2055   22.7902 C      0  0  0         999     8
    9.6260   -1.8148   22.5456 C      0  0  0         999     9
   10.7862   -1.3584   23.1950 C      0  0  0         999    10
   11.2542   -0.0520   22.9655 C      0  0  0         999    11
   12.4903    0.4327   23.6587 C      0  0  0         999    12
   13.5214    0.8371   24.2375 N      0  0  0         999    13
   10.5622    0.7993   22.0863 C      0  0  0         999    14
    9.4004    0.3428   21.4357 C      0  0  0         999    15
    8.7065    1.1939   20.5564 O      0  0  0           1  1621
    7.6040    0.4695   20.0662 C      0  1  0         999    17
    7.9838   -0.2896   18.7680 C      0  0  0         999    18
    6.9340    0.5933   18.0434 C      0  0  0         999    19
    6.4912    0.6388   16.9206 O      0  0  0           1  1344
    6.6941    1.3592   19.2929 N      0  0  0         999    21
    8.9330   -0.9638   21.6641 C      0  0  0         999    22
    7.0328   -5.0703   22.9285 C      0  0  0         999    23
    7.9275   -5.0703   21.8389 C      0  0  0         999    24
    7.8388   -5.9437   20.8095 N      0  0  0           1   312
    6.8382   -6.8565   20.8347 C      0  0  0         999    26
    5.9055   -6.9285   21.8891 C      0  0  0         999    27
    6.0009   -6.0246   22.9604 C      0  0  0         999    28
    5.0326   -6.0760   24.1004 C      0  0  0         999    29
    7.5436   -1.5227   26.8625 H      0  0  0         999    30
    8.1108   -2.2165   25.2800 H      0  0  0         999    31
    5.7819   -3.1318   26.9371 H      0  0  0         999    32
    8.6223   -3.5663   21.9063 H      0  0  0         999    33
    9.9632   -3.8523   23.0153 H      0  0  0         999    34
   11.3038   -1.9935   23.8523 H      0  0  0         999    35
   10.9116    1.7741   21.9158 H      0  0  0         999    36
    7.1071   -0.1388   20.8072 H      0  0  0         999    37
    7.6539   -1.3168   18.8147 H      0  0  0         999    38
    9.0026   -0.1509   18.4379 H      0  0  0         999    39
    6.1563    2.1345   19.5176 H      0  0  0         999    40
    8.0673   -1.3048   21.1770 H      0  0  0         999    41
    8.6993   -4.3584   21.8256 H      0  0  0         999    42
    6.7544   -7.5356   20.0380 H      0  0  0         999    43
    5.1448   -7.6520   21.8741 H      0  0  0         999    44
    5.2741   -5.3033   24.8157 H      0  0  0         999    45
    4.0309   -5.9189   23.7283 H      0  0  0         999    46
    5.0917   -7.0415   24.5804 H      0  0  0         999    47
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 23  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 22  2  0
 10 11  2  0
 10 35  1  0
 11 12  1  0
 11 14  1  0
 12 13  3  0
 14 15  2  0
 14 36  1  0
 15 22  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 21  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 20  2  0
 19 21  1  0
 21 40  1  0
 22 41  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 42  1  0
 25 26  1  0
 26 27  2  0
 26 43  1  0
 27 28  1  0
 27 44  1  0
 28 29  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
M  END
>  <Name>  (29)
TRY-UNI-69298daf-2
 
>  <G-TOT>  (29)
-48.011
 
>  <RESIDUE_1>  (29)
HIS(41)A
 
>  <RESIDUE_2>  (29)
SER(144)A
 
>  <RESIDUE_3>  (29)
GLU(166)A
 
>  <original SMILES>  (29)
C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cnccc1C
 
>  <ref_mols>  (29)
x0104_0
 
>  <ref_pdb>  (29)
x1093_0
 
$$$$
LON-WEI-adc59df6-87
  THINK    52020    3D                        LON-WEI-ADC59DF6-87(10)
 
 54 55                        999 V2000
   14.6788   -2.1337   19.5380 C      0  0  0         999     1
   14.5210   -1.8537   20.7067 C      0  0  0         999     2
   14.3269   -1.5074   22.1502 C      0  0  0         999     3
   13.5457   -2.4936   22.7800 O      0  0  0         999     4
   12.2005   -2.1066   22.6390 C      0  0  0         999     5
   11.1780   -2.9099   23.1743 C      0  0  0         999     6
    9.8325   -2.5239   23.0331 C      0  0  0         999     7
    9.5083   -1.3347   22.3570 C      0  0  0         999     8
    8.1405   -0.9429   22.2138 N      0  0  0         999     9
    7.8283    0.2021   21.5611 C      0  0  0         999    10
    8.7062    0.8950   21.1040 O      0  0  0           1  1621
    6.3963    0.6090   21.4063 C      0  0  0         999    12
    6.0891    1.7447   20.7718 C      0  0  0         999    13
    7.1021   -1.7604   22.7599 C      0  2  0         999    14
    7.5340   -3.1932   22.7554 C      0  0  0         999    15
    8.7067   -3.4616   22.8611 O      0  0  0         999    16
    6.6158   -4.1826   22.6339 N      0  0  0           1  1309
    7.0343   -5.5497   22.6303 C      0  0  0         999    18
    5.8195   -6.4567   22.4826 C      0  0  0         999    19
    7.9852   -5.7842   21.4645 C      0  0  0         999    20
    7.7471   -5.8658   23.9385 C      0  0  0         999    21
    6.8185   -1.3312   24.1658 C      0  0  0         999    22
    6.3708   -2.2652   25.1140 C      0  0  0         999    23
    6.1121   -1.8095   26.4183 C      0  0  0         999    24
    6.3238   -0.4486   26.7191 C      0  0  0         999    25
    6.7596    0.4510   25.8075 N      0  0  0           1  1823
    6.9984    0.0142   24.5474 C      0  0  0         999    27
   10.5312   -0.5302   21.8210 C      0  0  0         999    28
   11.8771   -0.9155   21.9631 C      0  0  0         999    29
   14.8148   -2.3764   18.5262 H      0  0  0         999    30
   13.8272   -0.5527   22.2256 H      0  0  0         999    31
   15.2892   -1.4475   22.6369 H      0  0  0         999    32
   11.4187   -3.7980   23.6794 H      0  0  0         999    33
    9.0700   -3.1244   23.4330 H      0  0  0         999    34
    5.6331    0.0025   21.7966 H      0  0  0         999    35
    5.0843    2.0302   20.6631 H      0  0  0         999    36
    6.8521    2.3509   20.3815 H      0  0  0         999    37
    6.2079   -1.6521   22.1638 H      0  0  0         999    38
    5.6747   -3.9632   22.5494 H      0  0  0         999    39
    5.1382   -6.2979   23.3049 H      0  0  0         999    40
    6.1412   -7.4875   22.4776 H      0  0  0         999    41
    5.3174   -6.2338   21.5530 H      0  0  0         999    42
    8.8509   -5.1454   21.5596 H      0  0  0         999    43
    8.3011   -6.8173   21.4623 H      0  0  0         999    44
    7.4772   -5.5633   20.5377 H      0  0  0         999    45
    8.6104   -5.2269   24.0520 H      0  0  0         999    46
    8.0635   -6.8980   23.9334 H      0  0  0         999    47
    7.0697   -5.7027   24.7638 H      0  0  0         999    48
    6.2334   -3.2737   24.8561 H      0  0  0         999    49
    5.7674   -2.4717   27.1566 H      0  0  0         999    50
    6.1339   -0.1169   27.6970 H      0  0  0         999    51
    7.3307    0.7034   23.8285 H      0  0  0         999    52
   10.2903    0.3582   21.3152 H      0  0  0         999    53
   12.6401   -0.3144   21.5644 H      0  0  0         999    54
  1  2  3  0
  1 30  1  0
  2  3  1  0
  3  4  1  0
  3 31  1  0
  3 32  1  0
  4  5  1  0
  5  6  1  0
  5 29  2  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  8 28  2  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 12  1  0
 10 11  2  0
 12 13  2  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 22  1  0
 14 38  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 27 52  1  0
 28 29  1  0
 28 53  1  0
 29 54  1  0
M  END
>  <Name>  (30)
LON-WEI-adc59df6-87
 
>  <G-TOT>  (30)
-47.958
 
>  <RESIDUE_1>  (30)
ASN(142)A
 
>  <RESIDUE_2>  (30)
GLU(166)A
 
>  <RESIDUE_3>  (30)
GLN(189)A
 
>  <original SMILES>  (30)
C#CCOc1ccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
 
>  <ref_mols>  (30)
x0072_0
 
>  <ref_pdb>  (30)
x1093_0
 
$$$$
RUT-UNI-630c5802-10
  THINK    52020    3D                        RUT-UNI-630C5802-10(86)
 
 52 55                        999 V2000
   11.7922    1.9069   22.8125 O      0  0  0         999  1823
   11.0887    2.8885   22.7679 C      0  0  0         999     2
    9.7736    2.7659   22.4701 N      0  0  0           1  1624
    9.2168    1.4748   22.2078 C      0  0  0         999     4
   10.0262    0.3281   22.2944 C      0  0  0         999     5
    9.4787   -0.9416   22.0353 C      0  0  0         999     6
    8.1217   -1.0659   21.6898 C      0  0  0         999     7
    7.5658   -2.3575   21.4270 N      0  0  0         999     8
    8.3788   -3.5268   21.5614 C      0  0  0         999     9
    7.5249   -4.6909   21.9579 C      0  0  0         999    10
    6.3770   -4.5911   22.7081 C      0  0  0         999    11
    5.6672   -6.0909   22.9687 S      0  0  0         999    12
    6.8454   -6.9189   22.1046 C      0  0  0         999    13
    6.8520   -8.2871   21.9219 F      0  0  0         999    14
    7.8032   -6.0704   21.6001 C      0  0  0         999    15
    6.2690   -2.4731   21.0514 C      0  0  0         999    16
    5.8006   -3.5642   20.8271 O      0  0  0           1  1335
    5.4174   -1.2500   20.9136 C      0  0  0         999    18
    5.5283   -0.7124   19.5210 C      0  0  0         999    19
    4.4544   -0.0155   18.9438 C      0  0  0         999    20
    4.6088    0.4654   17.6313 C      0  0  0         999    21
    5.8290    0.2407   16.9627 C      0  0  0         999    22
    6.8662   -0.4261   17.5201 N      0  0  0           1  1344
    6.7137   -0.8994   18.7805 C      0  0  0         999    24
    7.3102    0.0811   21.6031 C      0  0  0         999    25
    7.8573    1.3507   21.8630 C      0  0  0         999    26
   11.6691    4.2397   23.0420 C      0  0  0         999    27
   13.0349    4.3678   23.3495 C      0  0  0         999    28
   13.5823    5.6379   23.6090 C      0  0  0         999    29
   12.7646    6.7805   23.5614 C      0  0  0         999    30
   11.3969    6.6529   23.2545 C      0  0  0         999    31
   10.8495    5.3828   22.9938 C      0  0  0         999    32
    9.2088    3.5533   22.4340 H      0  0  0         999    33
   11.0398    0.4202   22.5521 H      0  0  0         999    34
   10.0847   -1.7969   22.1003 H      0  0  0         999    35
    8.8598   -3.7393   20.6183 H      0  0  0         999    36
    9.1305   -3.3570   22.3182 H      0  0  0         999    37
    5.9903   -3.6859   23.0739 H      0  0  0         999    38
    8.6286   -6.3804   21.0296 H      0  0  0         999    39
    4.3879   -1.5048   21.1192 H      0  0  0         999    40
    5.7495   -0.4998   21.6165 H      0  0  0         999    41
    3.5627    0.1410   19.4760 H      0  0  0         999    42
    3.8279    0.9837   17.1579 H      0  0  0         999    43
    5.9389    0.6085   15.9849 H      0  0  0         999    44
    7.5087   -1.4250   19.2226 H      0  0  0         999    45
    6.2970   -0.0115   21.3446 H      0  0  0         999    46
    7.2518    2.2062   21.7994 H      0  0  0         999    47
   13.6469    3.5157   23.3852 H      0  0  0         999    48
   14.6032    5.7325   23.8379 H      0  0  0         999    49
   13.1738    7.7282   23.7553 H      0  0  0         999    50
   10.7846    7.5057   23.2195 H      0  0  0         999    51
    9.8297    5.2884   22.7630 H      0  0  0         999    52
  1  2  2  0
  2 27  1  0
  2  3  1  0
  3  4  1  0
  3 33  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  7 25  2  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 11 38  1  0
 12 13  1  0
 13 15  2  0
 13 14  1  0
 15 39  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 26 47  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 48  1  0
 29 30  1  0
 29 49  1  0
 30 31  2  0
 30 50  1  0
 31 32  1  0
 31 51  1  0
 32 52  1  0
M  END
>  <Name>  (31)
RUT-UNI-630c5802-10
 
>  <G-TOT>  (31)
-47.914
 
>  <RESIDUE_1>  (31)
GLY(143)A
 
>  <RESIDUE_2>  (31)
SER(144)A
 
>  <RESIDUE_3>  (31)
GLU(166)A
 
>  <original SMILES>  (31)
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1
 
>  <ref_mols>  (31)
x0434_0,x0678_0
 
>  <ref_pdb>  (31)
x1093_0
 
$$$$
RUT-UNI-630c5802-10
  THINK    52020    3D                        RUT-UNI-630C5802-10(27)
 
 52 55                        999 V2000
   11.7989    1.8976   22.8026 O      0  0  0         999     1
   11.0957    2.8786   22.7604 C      0  0  0         999     2
    9.7794    2.7566   22.4638 N      0  0  0           1  1624
    9.2227    1.4653   22.2018 C      0  0  0         999     4
   10.0328    0.3195   22.2853 C      0  0  0         999     5
    9.4855   -0.9507   22.0269 C      0  0  0         999     6
    8.1278   -1.0758   21.6840 C      0  0  0         999     7
    7.5719   -2.3666   21.4206 N      0  0  0         999     8
    8.3848   -3.5358   21.5521 C      0  0  0         999     9
    7.5325   -4.7003   21.9507 C      0  0  0         999    10
    6.3881   -4.6015   22.7063 C      0  0  0         999    11
    5.6789   -6.1010   22.9681 S      0  0  0         999    12
    6.8531   -6.9284   22.0976 C      0  0  0         999    13
    6.8584   -8.2959   21.9130 F      0  0  0         999    14
    7.8085   -6.0792   21.5894 C      0  0  0         999    15
    6.2745   -2.4819   21.0472 C      0  0  0         999    16
    5.8054   -3.5723   20.8225 O      0  0  0           1  1335
    5.4230   -1.2580   20.9122 C      0  0  0         999    18
    5.5311   -0.7203   19.5187 C      0  0  0         999    19
    4.4541   -0.0277   18.9413 C      0  0  0         999    20
    4.6065    0.4536   17.6288 C      0  0  0         999    21
    5.8277    0.2335   16.9595 C      0  0  0         999    22
    6.8675   -0.4297   17.5171 N      0  0  0           1  1344
    6.7167   -0.9029   18.7782 C      0  0  0         999    24
    7.3154    0.0713   21.5998 C      0  0  0         999    25
    7.8624    1.3411   21.8595 C      0  0  0         999    26
   11.6761    4.2298   23.0345 C      0  0  0         999    27
   10.8543    5.3690   22.9870 C      0  0  0         999    28
   11.3980    6.6415   23.2436 C      0  0  0         999    29
   12.7643    6.7752   23.5473 C      0  0  0         999    30
   13.5881    5.6345   23.5952 C      0  0  0         999    31
   13.0438    4.3622   23.3395 C      0  0  0         999    32
    9.2150    3.5440   22.4296 H      0  0  0         999    33
   11.0467    0.4114   22.5413 H      0  0  0         999    34
   10.0917   -1.8058   22.0894 H      0  0  0         999    35
    8.8631   -3.7481   20.6073 H      0  0  0         999    36
    9.1390   -3.3667   22.3071 H      0  0  0         999    37
    6.0031   -3.6963   23.0753 H      0  0  0         999    38
    8.6314   -6.3887   21.0150 H      0  0  0         999    39
    4.3941   -1.5121   21.1195 H      0  0  0         999    40
    5.7573   -0.5080   21.6139 H      0  0  0         999    41
    3.5620    0.1259   19.4739 H      0  0  0         999    42
    3.8236    0.9689   17.1552 H      0  0  0         999    43
    5.9355    0.6009   15.9818 H      0  0  0         999    44
    7.5136   -1.4253   19.2200 H      0  0  0         999    45
    6.3016   -0.0210   21.3433 H      0  0  0         999    46
    7.2570    2.1962   21.7985 H      0  0  0         999    47
    9.8340    5.2707   22.7603 H      0  0  0         999    48
   10.7831    7.4920   23.2082 H      0  0  0         999    49
   13.1700    7.7247   23.7386 H      0  0  0         999    50
   14.6087    5.7334   23.8213 H      0  0  0         999    51
   13.6581    3.5115   23.3765 H      0  0  0         999    52
  1  2  2  0
  2 27  1  0
  2  3  1  0
  3  4  1  0
  3 33  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  7 25  2  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 11 38  1  0
 12 13  1  0
 13 15  2  0
 13 14  1  0
 15 39  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 26 47  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 48  1  0
 29 30  1  0
 29 49  1  0
 30 31  2  0
 30 50  1  0
 31 32  1  0
 31 51  1  0
 32 52  1  0
M  END
>  <Name>  (32)
RUT-UNI-630c5802-10
 
>  <G-TOT>  (32)
-47.827
 
>  <RESIDUE_1>  (32)
GLY(143)A
 
>  <RESIDUE_2>  (32)
SER(144)A
 
>  <RESIDUE_3>  (32)
GLU(166)A
 
>  <original SMILES>  (32)
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1
 
>  <ref_mols>  (32)
x0434_0,x0678_0
 
>  <ref_pdb>  (32)
x1093_0
 
$$$$
MIH-UNI-6b9ca91a-3
  THINK    52020    3D                        MIH-UNI-6B9CA91A-3(26)
 
 46 48                        999 V2000
   13.1631    4.1794   21.2935 C      0  0  0         999     1
   12.6556    5.1083   22.3521 C      0  0  0         999     2
   13.3636    6.2743   22.6923 C      0  0  0         999     3
   12.8388    7.1242   23.6871 C      0  0  0         999     4
   11.6826    6.8698   24.3420 N      0  0  0         999  1344
   11.0055    5.7411   24.0220 C      0  0  0         999     6
   11.4581    4.8413   23.0353 C      0  0  0         999     7
   10.7030    3.6652   22.7323 N      0  0  0           1  1822
   11.1500    2.7962   21.7937 C      0  0  0         999     9
   12.1863    3.0149   21.2127 O      0  0  0         999  1621
   10.3595    1.5651   21.4766 C      0  0  0         999    11
   10.7795    0.4332   22.4050 C      0  1  0         999    12
   12.2700    0.1148   22.1691 C      0  0  0         999    13
   12.6945   -1.2928   22.6298 C      0  0  0         999    14
   11.7538   -2.4199   22.1598 C      0  0  0         999    15
   10.3067   -2.0202   22.1163 C      0  0  0         999    16
    9.3829   -3.0673   21.9526 C      0  0  0         999    17
    8.0079   -2.7852   21.8556 C      0  0  0         999    18
    6.8170   -4.1386   21.6445 S      0  0  0         999    19
    6.3246   -4.6583   23.1233 N      0  0  0           1  1309
    7.4533   -5.2188   20.9566 O      0  0  0           1   312
    5.6908   -3.6805   20.8917 O      0  0  0         999    22
    7.5556   -1.4556   21.9222 C      0  0  0         999    23
    8.4798   -0.4064   22.0860 C      0  0  0         999    24
    9.8547   -0.6887   22.1840 C      0  0  0         999    25
   12.4808    3.3496   21.1825 H      0  0  0         999    26
   14.1363    3.8079   21.5787 H      0  0  0         999    27
   13.2406    4.7098   20.3559 H      0  0  0         999    28
   14.2684    6.5083   22.2134 H      0  0  0         999    29
   13.3704    7.9960   23.9314 H      0  0  0         999    30
   10.1103    5.5282   24.5277 H      0  0  0         999    31
    9.8708    3.4897   23.1988 H      0  0  0         999    32
    9.3077    1.7692   21.6129 H      0  0  0         999    33
   10.5399    1.2757   20.4518 H      0  0  0         999    34
   10.6592    0.7664   23.4253 H      0  0  0         999    35
   12.8720    0.8494   22.6834 H      0  0  0         999    36
   12.4689    0.1973   21.1108 H      0  0  0         999    37
   13.6925   -1.4946   22.2693 H      0  0  0         999    38
   12.7179   -1.3014   23.7095 H      0  0  0         999    39
   11.8651   -3.2689   22.8179 H      0  0  0         999    40
   12.0532   -2.7194   21.1662 H      0  0  0         999    41
    9.7194   -4.0607   21.9028 H      0  0  0         999    42
    5.6673   -5.4050   23.0219 H      0  0  0         999    43
    7.1164   -4.9816   23.6417 H      0  0  0         999    44
    6.5295   -1.2454   21.8498 H      0  0  0         999    45
    8.1430    0.5869   22.1351 H      0  0  0         999    46
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 13  1  0
 12 25  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 17  1  0
 16 25  2  0
 17 18  2  0
 17 42  1  0
 18 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 43  1  0
 20 44  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
M  END
>  <Name>  (33)
MIH-UNI-6b9ca91a-3
 
>  <G-TOT>  (33)
-47.812
 
>  <RESIDUE_1>  (33)
HIS(41)A
 
>  <RESIDUE_2>  (33)
ASN(142)A
 
>  <RESIDUE_3>  (33)
GLN(189)A
 
>  <original SMILES>  (33)
Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21
 
>  <ref_mols>  (33)
x0072_0,x0107_0,x0161_0,x0305_0,x0387_0,x0434_0,x0874_0
 
>  <ref_pdb>  (33)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-14
  THINK    52020    3D                        BEN-VAN-D2B455E2-14(28)
 
 52 54                        999 V2000
    5.2881   -7.1875   23.4712 C      0  0  0         999     1
    5.9880   -7.1790   22.3319 C      0  0  0         999     2
    6.8070   -5.9807   21.9654 C      0  0  0         999     3
    7.4211   -5.9639   20.9253 O      0  0  0           1   312
    6.8593   -4.9146   22.8002 N      0  0  0           1  1309
    7.6006   -3.8300   22.4684 C      0  0  0         999     6
    8.2165   -3.8085   21.4295 O      0  0  0         999   312
    7.6504   -2.6583   23.3990 C      0  1  0         999     8
    6.3291   -2.5691   24.1907 C      0  0  0         999     9
    5.8281   -1.1114   24.1128 C      0  0  0         999    10
    6.7975   -0.3345   23.1960 C      0  0  0         999    11
    7.7761   -1.3553   22.5838 C      0  2  0         999    12
    9.1754   -0.8326   22.6860 C      0  0  0         999    13
   10.2913   -1.6237   22.8211 C      0  0  0         999    14
   11.6991   -0.7118   22.9070 S      0  0  0         999    15
   10.8873    0.7516   22.7693 C      0  0  0         999    16
   11.6911    2.3432   22.7708 Cl     0  0  0         999    17
    9.5281    0.5755   22.6553 C      0  0  0         999    18
    8.5840    1.6416   22.5234 N      0  0  0         999    19
    9.0306    2.9998   22.5533 C      0  0  0         999    20
   10.3915    3.3111   22.7204 C      0  0  0         999    21
   10.7844    4.6650   22.7307 C      0  0  0         999    22
   12.1721    4.9702   22.8932 N      0  0  0           3  1624
   12.6050    6.3329   22.9259 C      0  0  0         999    24
   12.5920    6.8405   24.3620 C      0  0  0         999    25
    9.9109    5.6892   22.5944 N      0  0  0         999    26
    8.5983    5.3902   22.4440 C      0  0  0         999    27
    8.1229    4.0629   22.4169 C      0  0  0         999    28
    6.6613    3.7888   22.2438 C      0  0  0         999    29
    5.4409    3.5600   22.0992 N      0  0  0         999  1823
    4.7137   -8.0280   23.7283 H      0  0  0         999    31
    5.3132   -6.3537   24.1089 H      0  0  0         999    32
    5.9630   -8.0128   21.6943 H      0  0  0         999    33
    6.3661   -4.9281   23.6355 H      0  0  0         999    34
    8.4855   -2.7559   24.0770 H      0  0  0         999    35
    6.5077   -2.8351   25.2222 H      0  0  0         999    36
    5.5957   -3.2347   23.7599 H      0  0  0         999    37
    4.8352   -1.0924   23.6880 H      0  0  0         999    38
    5.8176   -0.6704   25.0986 H      0  0  0         999    39
    6.2399    0.1498   22.4077 H      0  0  0         999    40
    7.3410    0.4010   23.7706 H      0  0  0         999    41
    7.5230   -1.5383   21.5499 H      0  0  0         999    42
   10.2666   -2.6725   22.8654 H      0  0  0         999    43
    7.6407    1.4434   22.4137 H      0  0  0         999    44
   11.1034    2.5479   22.8353 H      0  0  0         999    45
   12.8194    4.2533   22.9811 H      0  0  0         999    46
   11.9385    6.9354   22.3266 H      0  0  0         999    47
   13.6072    6.4016   22.5289 H      0  0  0         999    48
   12.9183    7.8693   24.3928 H      0  0  0         999    49
   11.5896    6.7705   24.7575 H      0  0  0         999    50
   13.2567    6.2359   24.9614 H      0  0  0         999    51
    7.9089    6.1759   22.3443 H      0  0  0         999    52
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 34  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 11 41  1  0
 12 13  1  0
 12 42  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 14 43  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  2  0
 20 28  1  0
 21 22  1  0
 21 45  1  0
 22 23  1  0
 22 26  2  0
 23 24  1  0
 23 46  1  0
 24 25  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 27  1  0
 27 28  2  0
 27 52  1  0
 28 29  1  0
 29 30  3  0
M  END
>  <Name>  (34)
BEN-VAN-d2b455e2-14
 
>  <G-TOT>  (34)
-47.621
 
>  <RESIDUE_1>  (34)
HIS(41)A
 
>  <RESIDUE_2>  (34)
ASN(142)A
 
>  <RESIDUE_3>  (34)
GLU(166)A
 
>  <original SMILES>  (34)
C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N
 
>  <ref_mols>  (34)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (34)
x1093_0
 
$$$$
IAN-BAS-5ff43d1c-1
  THINK    52020    3D                        IAN-BAS-5FF43D1C-1(60)
 
 42 44                        999 V2000
    4.9899   -6.8747   22.1313 C      0  0  0         999     1
    5.6156   -5.5282   21.9400 C      0  0  0         999     2
    5.4352   -4.9189   20.9126 O      0  0  0         999     3
    6.3842   -4.9930   22.9191 N      0  0  0           1  1309
    6.9788   -3.7063   22.7296 C      0  0  0         999     5
    6.8760   -2.8795   21.6038 N      0  0  0         999     6
    7.6135   -1.7199   21.8504 C      0  0  0         999     7
    8.1672   -1.7869   23.0708 N      0  0  0         999     8
    7.7850   -3.0061   23.6258 C      0  0  0         999     9
    7.7570   -0.6264   20.9402 N      0  0  0         999    10
    8.5260    0.4366   21.2787 C      0  0  0         999    11
    8.6478    1.3625   20.5124 O      0  0  0           1  1621
    9.2248    0.4637   22.6024 C      0  0  0         999    13
   10.4958    1.2459   22.4850 C      0  0  0         999    14
   10.5898    2.2989   21.5582 C      0  0  0         999    15
   11.7841    3.0343   21.4461 C      0  0  0         999    16
   12.8852    2.7172   22.2608 C      0  0  0         999    17
   12.7920    1.6630   23.1891 C      0  0  0         999    18
   11.5974    0.9283   23.3018 C      0  0  0         999    19
    7.0904   -0.6548   19.6754 C      0  0  0         999    20
    6.2757   -1.7451   19.3297 C      0  0  0         999    21
    5.6483   -1.7273   18.0716 C      0  0  0         999    22
    5.8525   -0.6195   17.2240 C      0  0  0         999    23
    6.6334    0.4334   17.5587 N      0  0  0           1  1344
    7.2465    0.4118   18.7664 C      0  0  0         999    25
    5.2588   -7.2657   23.1014 H      0  0  0         999    26
    3.9157   -6.7834   22.0666 H      0  0  0         999    27
    5.3408   -7.5470   21.3625 H      0  0  0         999    28
    6.5305   -5.4804   23.7449 H      0  0  0         999    29
    6.3794   -3.0778   20.7945 H      0  0  0         999    30
    8.0634   -3.3475   24.5789 H      0  0  0         999    31
    8.5840    0.9289   23.3368 H      0  0  0         999    32
    9.4510   -0.5464   22.9105 H      0  0  0         999    33
    9.7682    2.5367   20.9491 H      0  0  0         999    34
   11.8531    3.8205   20.7535 H      0  0  0         999    35
   13.7763    3.2662   22.1769 H      0  0  0         999    36
   13.6140    1.4250   23.7974 H      0  0  0         999    37
   11.5275    0.1431   23.9953 H      0  0  0         999    38
    6.1391   -2.5493   19.9907 H      0  0  0         999    39
    5.0378   -2.5260   17.7683 H      0  0  0         999    40
    5.3758   -0.6111   16.2885 H      0  0  0         999    41
    7.8610    1.2195   19.0357 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  1  0
  4  5  1  0
  4 29  1  0
  5  9  2  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
  9 31  1  0
 10 11  1  0
 10 20  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 32  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
 18 37  1  0
 19 38  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 23 24  2  0
 23 41  1  0
 24 25  1  0
 25 42  1  0
M  END
>  <Name>  (35)
IAN-BAS-5ff43d1c-1
 
>  <G-TOT>  (35)
-47.59
 
>  <RESIDUE_1>  (35)
ASN(142)A
 
>  <RESIDUE_2>  (35)
SER(144)A
 
>  <RESIDUE_3>  (35)
GLU(166)A
 
>  <original SMILES>  (35)
CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1
 
>  <ref_mols>  (35)
x0434_0
 
>  <ref_pdb>  (35)
x1093_0
 
$$$$
IAN-BAS-5ff43d1c-1
  THINK    52020    3D                        IAN-BAS-5FF43D1C-1(60)
 
 42 44                        999 V2000
    4.9899   -6.8747   22.1313 C      0  0  0         999     1
    5.6156   -5.5282   21.9400 C      0  0  0         999     2
    5.4352   -4.9189   20.9126 O      0  0  0         999     3
    6.3842   -4.9930   22.9191 N      0  0  0           1  1309
    6.9788   -3.7063   22.7296 C      0  0  0         999     5
    6.8760   -2.8795   21.6038 N      0  0  0         999     6
    7.6135   -1.7199   21.8504 C      0  0  0         999     7
    8.1672   -1.7869   23.0708 N      0  0  0         999     8
    7.7850   -3.0061   23.6258 C      0  0  0         999     9
    7.7570   -0.6264   20.9402 N      0  0  0         999    10
    8.5260    0.4366   21.2787 C      0  0  0         999    11
    8.6478    1.3625   20.5124 O      0  0  0           1  1621
    9.2248    0.4637   22.6024 C      0  0  0         999    13
   10.4958    1.2459   22.4850 C      0  0  0         999    14
   10.5898    2.2989   21.5582 C      0  0  0         999    15
   11.7841    3.0343   21.4461 C      0  0  0         999    16
   12.8852    2.7172   22.2608 C      0  0  0         999    17
   12.7920    1.6630   23.1891 C      0  0  0         999    18
   11.5974    0.9283   23.3018 C      0  0  0         999    19
    7.0904   -0.6548   19.6754 C      0  0  0         999    20
    6.2757   -1.7451   19.3297 C      0  0  0         999    21
    5.6483   -1.7273   18.0716 C      0  0  0         999    22
    5.8525   -0.6195   17.2240 C      0  0  0         999    23
    6.6334    0.4334   17.5587 N      0  0  0           1  1344
    7.2465    0.4118   18.7664 C      0  0  0         999    25
    5.2588   -7.2657   23.1014 H      0  0  0         999    26
    3.9157   -6.7834   22.0666 H      0  0  0         999    27
    5.3408   -7.5470   21.3625 H      0  0  0         999    28
    6.5305   -5.4804   23.7449 H      0  0  0         999    29
    6.3794   -3.0778   20.7945 H      0  0  0         999    30
    8.0634   -3.3475   24.5789 H      0  0  0         999    31
    8.5840    0.9289   23.3368 H      0  0  0         999    32
    9.4510   -0.5464   22.9105 H      0  0  0         999    33
    9.7682    2.5367   20.9491 H      0  0  0         999    34
   11.8531    3.8205   20.7535 H      0  0  0         999    35
   13.7763    3.2662   22.1769 H      0  0  0         999    36
   13.6140    1.4250   23.7974 H      0  0  0         999    37
   11.5275    0.1431   23.9953 H      0  0  0         999    38
    6.1391   -2.5493   19.9907 H      0  0  0         999    39
    5.0378   -2.5260   17.7683 H      0  0  0         999    40
    5.3758   -0.6111   16.2885 H      0  0  0         999    41
    7.8610    1.2195   19.0357 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  1  0
  4  5  1  0
  4 29  1  0
  5  9  2  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
  9 31  1  0
 10 11  1  0
 10 20  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 32  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
 18 37  1  0
 19 38  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 23 24  2  0
 23 41  1  0
 24 25  1  0
 25 42  1  0
M  END
>  <Name>  (36)
IAN-BAS-5ff43d1c-1
 
>  <G-TOT>  (36)
-47.59
 
>  <RESIDUE_1>  (36)
ASN(142)A
 
>  <RESIDUE_2>  (36)
SER(144)A
 
>  <RESIDUE_3>  (36)
GLU(166)A
 
>  <original SMILES>  (36)
CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1
 
>  <ref_mols>  (36)
x0434_0
 
>  <ref_pdb>  (36)
x1093_0
 
$$$$
TRY-UNI-bbd40bb4-2
  THINK    52020    3D                        TRY-UNI-BBD40BB4-2(5)
 
 41 43                        999 V2000
    4.8116    0.8144   21.0838 C      0  0  0         999     1
    5.3827    0.4904   19.7385 C      0  0  0         999     2
    4.7358   -0.4109   18.8752 C      0  0  0         999     3
    5.3059   -0.6738   17.6127 C      0  0  0         999     4
    6.4573   -0.1040   17.1886 N      0  0  0           1  1344
    7.0865    0.7564   18.0246 C      0  0  0         999     6
    6.5805    1.0781   19.3004 C      0  0  0         999     7
    7.3168    2.0395   20.1808 C      0  0  0         999     8
    8.2917    1.2912   21.0353 C      0  0  0         999     9
    9.3114    1.8336   21.3889 O      0  0  0           1  1621
    8.0319    0.0151   21.4097 N      0  0  0         999    11
    8.9670   -0.6950   22.2263 C      0  0  0         999    12
   10.1622   -0.0739   22.6288 C      0  0  0         999    13
   11.0837   -0.7718   23.4309 C      0  0  0         999    14
   12.3558   -0.1087   23.8587 C      0  0  0         999    15
   13.4181    0.4445   24.2157 N      0  0  0         999  1344
   10.8099   -2.0914   23.8315 C      0  0  0         999    17
    9.6133   -2.7142   23.4291 C      0  0  0         999    18
    9.3390   -4.0350   23.8284 O      0  0  0         999  1628
    8.0953   -4.3845   23.2711 C      0  1  0         999    20
    8.0363   -5.9067   22.9784 C      0  0  0         999    21
    7.9001   -5.5293   21.4801 C      0  0  0         999    22
    7.7237   -6.1513   20.4597 O      0  0  0           1   312
    8.0745   -4.0915   21.8111 N      0  0  0         999    24
    8.6917   -2.0158   22.6274 C      0  0  0         999    25
    5.4530    1.5214   21.5887 H      0  0  0         999    26
    4.7422   -0.0896   21.6707 H      0  0  0         999    27
    3.8274    1.2422   20.9639 H      0  0  0         999    28
    3.8426   -0.8804   19.1655 H      0  0  0         999    29
    4.8136   -1.3437   16.9714 H      0  0  0         999    30
    7.9848    1.2000   17.7103 H      0  0  0         999    31
    7.8485    2.7522   19.5676 H      0  0  0         999    32
    6.6125    2.5620   20.8109 H      0  0  0         999    33
    7.2121   -0.4169   21.1236 H      0  0  0         999    34
   10.3678    0.9116   22.3301 H      0  0  0         999    35
   11.4978   -2.6121   24.4304 H      0  0  0         999    36
    7.2424   -4.0028   23.8131 H      0  0  0         999    37
    7.1168   -6.3328   23.3514 H      0  0  0         999    38
    8.9311   -6.4560   23.2321 H      0  0  0         999    39
    8.1464   -3.2808   21.2836 H      0  0  0         999    40
    7.7988   -2.4800   22.3287 H      0  0  0         999    41
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 12 25  2  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 17  1  0
 15 16  3  0
 17 18  2  0
 17 36  1  0
 18 25  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  2  0
 22 24  1  0
 24 40  1  0
 25 41  1  0
M  END
>  <Name>  (37)
TRY-UNI-bbd40bb4-2
 
>  <G-TOT>  (37)
-47.157
 
>  <RESIDUE_1>  (37)
HIS(41)A
 
>  <RESIDUE_2>  (37)
SER(144)A
 
>  <RESIDUE_3>  (37)
GLU(166)A
 
>  <original SMILES>  (37)
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1
 
>  <ref_mols>  (37)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (37)
x1093_0
 
$$$$
ROB-UNI-b2e39629-9
  THINK    52020    3D                        ROB-UNI-B2E39629-9(4)
 
 44 45                        999 V2000
    9.3925    5.8241   24.2137 C      0  0  0         999     1
   10.5159    5.0767   23.5620 C      0  0  0         999     2
   11.6409    5.5177   23.6044 O      0  0  0         999     3
   10.2705    3.9068   22.9233 N      0  0  0           1  1624
   11.3487    3.2002   22.3028 C      0  0  0         999     5
   10.8335    2.4207   21.0995 C      0  0  0         999     6
    9.7913    1.4440   21.5452 C      0  0  0         999     7
    8.4324    1.8093   21.6028 C      0  0  0         999     8
    7.4861    0.8499   22.0170 C      0  0  0         999     9
    7.8217   -0.4127   22.3710 N      0  0  0         999    10
    9.1324   -0.7617   22.3257 C      0  0  0         999    11
    9.4738   -2.0736   22.7014 C      0  0  0         999    12
    8.4045   -3.0273   23.1335 C      0  0  0         999    13
    7.8809   -3.7911   21.9218 C      0  0  0         999    14
    6.8376   -4.7149   22.3306 N      0  0  0           1  1309
    6.2702   -5.5344   21.0222 S      0  0  0         999    16
    5.7266   -4.6003   20.0829 O      0  0  0         999    17
    7.3390   -6.2663   20.4107 O      0  0  0           1   312
    4.9621   -6.6814   21.5447 C      0  0  0         999    19
   10.8199   -2.4910   22.6713 C      0  0  0         999    20
   11.8257   -1.5962   22.2644 C      0  0  0         999    21
   13.5315   -2.1262   22.2261 Cl     0  0  0         999    22
   11.4845   -0.2821   21.8888 C      0  0  0         999    23
   10.1381    0.1340   21.9184 C      0  0  0         999    24
    8.4672    5.2842   24.0743 H      0  0  0         999    25
    9.3070    6.8047   23.7666 H      0  0  0         999    26
    9.5947    5.9264   25.2710 H      0  0  0         999    27
    9.3684    3.5496   22.8867 H      0  0  0         999    28
   11.7842    2.5130   23.0147 H      0  0  0         999    29
   12.1016    3.9062   21.9809 H      0  0  0         999    30
   10.3989    3.1080   20.3843 H      0  0  0         999    31
   11.6525    1.8883   20.6348 H      0  0  0         999    32
    8.1275    2.7802   21.3424 H      0  0  0         999    33
    6.4724    1.1292   22.0520 H      0  0  0         999    34
    8.8144   -3.7262   23.8497 H      0  0  0         999    35
    7.5935   -2.4758   23.5908 H      0  0  0         999    36
    8.6918   -4.3453   21.4683 H      0  0  0         999    37
    7.4777   -3.0918   21.2025 H      0  0  0         999    38
    7.2114   -5.3635   22.9941 H      0  0  0         999    39
    4.5835   -7.2248   20.6895 H      0  0  0         999    40
    4.1560   -6.1223   21.9994 H      0  0  0         999    41
    5.3642   -7.3800   22.2644 H      0  0  0         999    42
   11.0739   -3.4714   22.9516 H      0  0  0         999    43
   12.2348    0.3864   21.5863 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 11 12  1  0
 11 24  2  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 19  1  0
 16 17  2  0
 16 18  2  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 44  1  0
M  END
>  <Name>  (38)
ROB-UNI-b2e39629-9
 
>  <G-TOT>  (38)
-46.869
 
>  <RESIDUE_1>  (38)
HIS(41)A
 
>  <RESIDUE_2>  (38)
ASN(142)A
 
>  <RESIDUE_3>  (38)
GLU(166)A
 
>  <original SMILES>  (38)
CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12
 
>  <ref_mols>  (38)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (38)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-14
  THINK    52020    3D                        NIM-NMI-8BB27A2B-14(48)
 
 57 59                        999 V2000
    5.8921    1.1521   20.7238 C      0  0  0         999     1
    7.0904    1.7035   20.5092 C      0  0  0         999     2
    8.3325    0.9852   20.9326 C      0  0  0         999     3
    9.4140    1.4886   20.7450 O      0  0  0           1  1621
    8.2444   -0.2294   21.5265 N      0  0  0         999     5
    9.4345   -0.9114   21.9270 C      0  0  0         999     6
    9.4886   -2.1222   22.5246 N      0  0  0         999  1335
   10.7320   -2.4326   22.7462 O      0  0  0         999     8
   11.5626   -1.4359   22.3026 C      0  0  0         999     9
   10.7873   -0.4213   21.7611 C      0  0  0         999    10
   13.0571   -1.4408   22.3890 C      0  0  0         999    11
   13.5139   -2.7345   23.0482 C      0  0  0         999    12
   13.6449   -1.3518   20.9870 C      0  0  0         999    13
   13.5256   -0.2520   23.2150 C      0  0  0         999    14
    6.9653   -0.8249   21.7525 C      0  2  0         999    15
    7.0874   -2.3148   21.7033 C      0  0  0         999    16
    6.1499   -2.9761   21.3227 O      0  0  0           1  1335
    8.2386   -2.9189   22.0826 N      0  0  0         999    18
    8.3490   -4.3429   22.0334 C      0  0  0         999    19
    7.9051   -4.9275   23.3364 C      0  0  0         999    20
    8.8380   -5.1391   24.3660 C      0  0  0         999    21
    8.4216   -5.6900   25.5905 C      0  0  0         999    22
    7.0725   -6.0306   25.7857 C      0  0  0         999    23
    6.1376   -5.8207   24.7560 C      0  0  0         999    24
    4.4279   -6.2543   25.0017 Cl     0  0  0         999    25
    6.5547   -5.2699   23.5317 C      0  0  0         999    26
    6.4550   -0.4118   23.0973 C      0  0  0         999    27
    5.0757   -0.2910   23.3247 C      0  0  0         999    28
    4.6496    0.1068   24.6027 C      0  0  0         999    29
    5.6168    0.3539   25.5979 C      0  0  0         999    30
    6.9466    0.2353   25.3816 N      0  0  0           1  1823
    7.3588   -0.1386   24.1455 C      0  0  0         999    32
    5.0215    1.6574   20.4263 H      0  0  0         999    33
    5.8222    0.2140   21.1899 H      0  0  0         999    34
    7.1613    2.6421   20.0422 H      0  0  0         999    35
   11.1040    0.4833   21.3347 H      0  0  0         999    36
   14.5906   -2.7534   23.1186 H      0  0  0         999    37
   13.1775   -3.5753   22.4610 H      0  0  0         999    38
   13.0900   -2.7995   24.0399 H      0  0  0         999    39
   14.7238   -1.3563   21.0382 H      0  0  0         999    40
   13.3113   -2.1983   20.4048 H      0  0  0         999    41
   13.3128   -0.4393   20.5161 H      0  0  0         999    42
   14.6025   -0.2490   23.2811 H      0  0  0         999    43
   13.1064   -0.3185   24.2085 H      0  0  0         999    44
   13.1933    0.6629   22.7477 H      0  0  0         999    45
    6.2745   -0.4951   20.9897 H      0  0  0         999    46
    8.9876   -2.3836   22.3883 H      0  0  0         999    47
    7.7249   -4.7243   21.2388 H      0  0  0         999    48
    9.3771   -4.6171   21.8471 H      0  0  0         999    49
    9.8460   -4.8839   24.2206 H      0  0  0         999    50
    9.1198   -5.8461   26.3588 H      0  0  0         999    51
    6.7628   -6.4422   26.7003 H      0  0  0         999    52
    5.8560   -5.1105   22.7638 H      0  0  0         999    53
    4.3835   -0.4934   22.5624 H      0  0  0         999    54
    3.6278    0.2189   24.8133 H      0  0  0         999    55
    5.2910    0.6471   26.5515 H      0  0  0         999    56
    8.3874   -0.2301   23.9612 H      0  0  0         999    57
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 48  1  0
 19 49  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 52  1  0
 24 26  1  0
 24 25  1  0
 26 53  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 54  1  0
 29 30  1  0
 29 55  1  0
 30 31  2  0
 30 56  1  0
 31 32  1  0
 32 57  1  0
M  END
>  <Name>  (39)
NIM-NMI-8bb27a2b-14
 
>  <G-TOT>  (39)
-46.566
 
>  <RESIDUE_1>  (39)
GLY(143)A
 
>  <RESIDUE_2>  (39)
GLU(166)A
 
>  <RESIDUE_3>  (39)
GLN(189)A
 
>  <original SMILES>  (39)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1
 
>  <ref_mols>  (39)
x0434_0
 
>  <ref_pdb>  (39)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-14
  THINK    52020    3D                        NIM-NMI-8BB27A2B-14(48)
 
 57 59                        999 V2000
    5.8921    1.1521   20.7238 C      0  0  0         999     1
    7.0904    1.7035   20.5092 C      0  0  0         999     2
    8.3325    0.9852   20.9326 C      0  0  0         999     3
    9.4140    1.4886   20.7450 O      0  0  0           1  1621
    8.2444   -0.2294   21.5265 N      0  0  0         999     5
    9.4345   -0.9114   21.9270 C      0  0  0         999     6
    9.4886   -2.1222   22.5246 N      0  0  0         999  1335
   10.7320   -2.4326   22.7462 O      0  0  0         999     8
   11.5626   -1.4359   22.3026 C      0  0  0         999     9
   10.7873   -0.4213   21.7611 C      0  0  0         999    10
   13.0571   -1.4408   22.3890 C      0  0  0         999    11
   13.5139   -2.7345   23.0482 C      0  0  0         999    12
   13.6449   -1.3518   20.9870 C      0  0  0         999    13
   13.5256   -0.2520   23.2150 C      0  0  0         999    14
    6.9653   -0.8249   21.7525 C      0  2  0         999    15
    7.0874   -2.3148   21.7033 C      0  0  0         999    16
    6.1499   -2.9761   21.3227 O      0  0  0           1  1335
    8.2386   -2.9189   22.0826 N      0  0  0         999    18
    8.3490   -4.3429   22.0334 C      0  0  0         999    19
    7.9051   -4.9275   23.3364 C      0  0  0         999    20
    8.8380   -5.1391   24.3660 C      0  0  0         999    21
    8.4216   -5.6900   25.5905 C      0  0  0         999    22
    7.0725   -6.0306   25.7857 C      0  0  0         999    23
    6.1376   -5.8207   24.7560 C      0  0  0         999    24
    4.4279   -6.2543   25.0017 Cl     0  0  0         999    25
    6.5547   -5.2699   23.5317 C      0  0  0         999    26
    6.4550   -0.4118   23.0973 C      0  0  0         999    27
    5.0757   -0.2910   23.3247 C      0  0  0         999    28
    4.6496    0.1068   24.6027 C      0  0  0         999    29
    5.6168    0.3539   25.5979 C      0  0  0         999    30
    6.9466    0.2353   25.3816 N      0  0  0           1  1823
    7.3588   -0.1386   24.1455 C      0  0  0         999    32
    5.0215    1.6574   20.4263 H      0  0  0         999    33
    5.8222    0.2140   21.1899 H      0  0  0         999    34
    7.1613    2.6421   20.0422 H      0  0  0         999    35
   11.1040    0.4833   21.3347 H      0  0  0         999    36
   14.5906   -2.7534   23.1186 H      0  0  0         999    37
   13.1775   -3.5753   22.4610 H      0  0  0         999    38
   13.0900   -2.7995   24.0399 H      0  0  0         999    39
   14.7238   -1.3563   21.0382 H      0  0  0         999    40
   13.3113   -2.1983   20.4048 H      0  0  0         999    41
   13.3128   -0.4393   20.5161 H      0  0  0         999    42
   14.6025   -0.2490   23.2811 H      0  0  0         999    43
   13.1064   -0.3185   24.2085 H      0  0  0         999    44
   13.1933    0.6629   22.7477 H      0  0  0         999    45
    6.2745   -0.4951   20.9897 H      0  0  0         999    46
    8.9876   -2.3836   22.3883 H      0  0  0         999    47
    7.7249   -4.7243   21.2388 H      0  0  0         999    48
    9.3771   -4.6171   21.8471 H      0  0  0         999    49
    9.8460   -4.8839   24.2206 H      0  0  0         999    50
    9.1198   -5.8461   26.3588 H      0  0  0         999    51
    6.7628   -6.4422   26.7003 H      0  0  0         999    52
    5.8560   -5.1105   22.7638 H      0  0  0         999    53
    4.3835   -0.4934   22.5624 H      0  0  0         999    54
    3.6278    0.2189   24.8133 H      0  0  0         999    55
    5.2910    0.6471   26.5515 H      0  0  0         999    56
    8.3874   -0.2301   23.9612 H      0  0  0         999    57
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 48  1  0
 19 49  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 52  1  0
 24 26  1  0
 24 25  1  0
 26 53  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 54  1  0
 29 30  1  0
 29 55  1  0
 30 31  2  0
 30 56  1  0
 31 32  1  0
 32 57  1  0
M  END
>  <Name>  (40)
NIM-NMI-8bb27a2b-14
 
>  <G-TOT>  (40)
-46.566
 
>  <RESIDUE_1>  (40)
GLY(143)A
 
>  <RESIDUE_2>  (40)
GLU(166)A
 
>  <RESIDUE_3>  (40)
GLN(189)A
 
>  <original SMILES>  (40)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1
 
>  <ref_mols>  (40)
x0434_0
 
>  <ref_pdb>  (40)
x1093_0
 
$$$$
MED-UNK-7e7dab56-6
  THINK    52020    3D                        MED-UNK-7E7DAB56-6(17)
 
 39 41                        999 V2000
    7.3618    1.3988   17.1898 N      0  0  0         999     1
    6.1862    0.3903   17.7373 S      0  0  0         999     2
    5.0029    1.1491   17.9993 O      0  0  0         999  1344
    5.9117   -0.6125   16.7554 O      0  0  0           1  1344
    6.7432   -0.3924   19.2772 C      0  0  0         999     5
    6.2937   -1.6813   19.6138 C      0  0  0         999     6
    6.7248   -2.2882   20.8079 C      0  0  0         999     7
    6.2451   -3.6606   21.1648 C      0  0  0         999     8
    5.4918   -4.2484   20.4256 O      0  0  0         999  1621
    6.6562   -4.2436   22.3168 N      0  0  0           1  1309
    6.1981   -5.5547   22.6577 C      0  0  0         999    11
    5.9086   -6.3894   21.4136 C      0  0  0         999    12
    4.7575   -5.7804   22.2083 C      0  0  0         999    13
    7.6055   -1.6066   21.6661 C      0  0  0         999    14
    8.2005   -2.4456   23.3155 Br     0  0  0         999    15
    8.0559   -0.3160   21.3297 C      0  0  0         999    16
    8.9928    0.4112   22.2431 C      0  0  0         999    17
    9.3752    1.5211   21.9571 O      0  0  0           1  1621
    9.4117   -0.1749   23.3906 N      0  0  0         999  1309
   10.3067    0.5200   24.2632 C      0  1  0         999    20
   11.2235    1.4638   23.4910 C      0  0  0         999    21
   11.7592    0.1307   24.0036 C      0  2  0         999    22
   12.5383    0.2960   25.1304 F      0  0  0         999    23
    7.6258    0.2905   20.1354 C      0  0  0         999    24
    7.0680    1.8376   16.3406 H      0  0  0         999    25
    7.5447    2.1000   17.8791 H      0  0  0         999    26
    5.6360   -2.1913   18.9737 H      0  0  0         999    27
    7.2611   -3.7716   22.9103 H      0  0  0         999    28
    6.5628   -6.0350   23.5536 H      0  0  0         999    29
    6.0126   -7.4459   21.6110 H      0  0  0         999    30
    6.1521   -5.9990   20.4364 H      0  0  0         999    31
    4.2619   -6.5200   22.8196 H      0  0  0         999    32
    4.1903   -4.9616   21.7906 H      0  0  0         999    33
    9.1046   -1.0658   23.6202 H      0  0  0         999    34
    9.9901    0.7772   25.2631 H      0  0  0         999    35
   11.0251    1.4309   22.4299 H      0  0  0         999    36
   11.5523    2.3858   23.9474 H      0  0  0         999    37
   11.9865   -0.6611   23.3050 H      0  0  0         999    38
    7.9630    1.2525   19.8840 H      0  0  0         999    39
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 13  1  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 16  2  0
 14 15  1  0
 16 17  1  0
 16 24  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 34  1  0
 20 21  1  0
 20 22  1  0
 20 35  1  0
 21 22  1  0
 21 36  1  0
 21 37  1  0
 22 23  1  0
 22 38  1  0
 24 39  1  0
M  END
>  <Name>  (41)
MED-UNK-7e7dab56-6
 
>  <G-TOT>  (41)
-46.534
 
>  <RESIDUE_1>  (41)
ASN(142)A
 
>  <RESIDUE_2>  (41)
SER(144)A
 
>  <RESIDUE_3>  (41)
GLU(166)A
 
>  <original SMILES>  (41)
NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1
 
>  <ref_mols>  (41)
x0946_0
 
>  <ref_pdb>  (41)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-4
  THINK    52020    3D                        GAB-REV-4A4E2FF3-4(24)
 
 49 52                        999 V2000
    6.3687   -6.9693   21.8406 C      0  0  0         999     1
    7.0236   -5.6250   21.7638 C      0  0  0         999     2
    7.7441   -5.3559   20.8316 O      0  0  0           1   312
    6.8085   -4.7096   22.7404 N      0  0  0           1  1309
    7.4376   -3.4279   22.6571 C      0  0  0         999     5
    6.5648   -2.3743   23.3269 C      0  0  0         999     6
    7.2565   -1.0481   23.2552 C      0  0  0         999     7
    8.1520   -0.5384   24.1956 C      0  0  0         999     8
    8.5541    0.7220   23.7452 N      0  0  0         999     9
    7.9279    1.0093   22.5280 C      0  0  0         999    10
    7.9896    2.1194   21.6667 C      0  0  0         999    11
    8.8642    3.2847   22.0115 C      0  0  0         999    12
    9.9803    2.8356   22.7864 N      0  0  0           1  1624
   10.4881    1.5130   22.5902 C      0  0  0         999    14
    9.8916    0.6642   21.6404 C      0  0  0         999    15
   10.3899   -0.6372   21.4468 C      0  0  0         999    16
   11.4856   -1.0913   22.2027 C      0  0  0         999    17
   12.1643   -2.4461   22.1917 C      0  0  0         999    18
   13.3268   -2.2861   23.1025 N      0  0  0         999    19
   13.2327   -0.9663   23.7796 C      0  0  0         999    20
   13.9374   -0.5381   24.6635 O      0  0  0         999    21
   12.0588   -0.2774   23.1137 C      0  0  0         999    22
   11.5860    1.0604   23.3464 C      0  0  0         999    23
    7.2298    2.1358   20.4816 C      0  0  0         999    24
    6.4080    1.0419   20.1562 C      0  0  0         999    25
    5.6630    1.0583   18.9940 F      0  0  0         999    26
    6.3459   -0.0696   21.0182 C      0  0  0         999    27
    7.1065   -0.0868   22.2030 C      0  0  0         999    28
    5.7661   -7.0297   22.7363 H      0  0  0         999    29
    5.7391   -7.1118   20.9744 H      0  0  0         999    30
    7.1274   -7.7383   21.8649 H      0  0  0         999    31
    6.2307   -4.9221   23.4909 H      0  0  0         999    32
    8.3969   -3.4665   23.1529 H      0  0  0         999    33
    7.5822   -3.1660   21.6185 H      0  0  0         999    34
    6.4075   -2.6424   24.3620 H      0  0  0         999    35
    5.6127   -2.3146   22.8188 H      0  0  0         999    36
    8.4667   -1.0139   25.0780 H      0  0  0         999    37
    9.1734    1.3082   24.2078 H      0  0  0         999    38
    9.2215    3.7475   21.1026 H      0  0  0         999    39
    8.2961    4.0046   22.5830 H      0  0  0         999    40
   10.3897    3.4238   23.4412 H      0  0  0         999    41
    9.0733    1.0018   21.0747 H      0  0  0         999    42
    9.9431   -1.2708   20.7366 H      0  0  0         999    43
   11.4919   -3.1950   22.5844 H      0  0  0         999    44
   12.4897   -2.7051   21.1942 H      0  0  0         999    45
   14.0329   -2.9371   23.2342 H      0  0  0         999    46
   12.0458    1.6808   24.0597 H      0  0  0         999    47
    7.2770    2.9655   19.8390 H      0  0  0         999    48
    5.7317   -0.8870   20.7764 H      0  0  0         999    49
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 28  2  0
 11 12  1  0
 11 24  2  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 41  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 15 42  1  0
 16 17  1  0
 16 43  1  0
 17 18  1  0
 17 22  2  0
 18 19  1  0
 18 44  1  0
 18 45  1  0
 19 20  1  0
 19 46  1  0
 20 22  1  0
 20 21  2  0
 22 23  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 27  2  0
 25 26  1  0
 27 28  1  0
 27 49  1  0
M  END
>  <Name>  (42)
GAB-REV-4a4e2ff3-4
 
>  <G-TOT>  (42)
-46.454
 
>  <RESIDUE_1>  (42)
HIS(41)A
 
>  <RESIDUE_2>  (42)
ASN(142)A
 
>  <RESIDUE_3>  (42)
GLU(166)A
 
>  <original SMILES>  (42)
CC(=O)NCCc1c[nH]c2c(CNc3ccc4c(c3)C(=O)NC4)cc(F)cc12
 
>  <ref_mols>  (42)
x0104_0
 
>  <ref_pdb>  (42)
x1093_0
 
$$$$
MED-UNK-7e7dab56-5
  THINK    52020    3D                        MED-UNK-7E7DAB56-5(14)
 
 44 45                        999 V2000
   12.7946    1.0593   24.6069 C      0  0  0         999     1
   11.8118    0.3026   23.7236 C      0  0  0         999     2
   12.0550   -1.1940   23.8641 C      0  0  0         999     3
   10.3826    0.6233   24.1409 C      0  0  0         999     4
    9.4663   -0.0782   23.2961 N      0  0  0         999     5
    9.0330    0.4912   22.1456 C      0  0  0         999     6
    9.4211    1.5919   21.8332 O      0  0  0           1  1621
    8.0745   -0.2431   21.2616 C      0  0  0         999     8
    7.6153    0.3527   20.0739 C      0  0  0         999     9
    6.7134   -0.3372   19.2431 C      0  0  0         999    10
    6.1222    0.4338   17.7102 S      0  0  0         999    11
    4.7600    1.2951   18.0309 N      0  0  0         999    12
    7.1287    1.3192   17.2126 O      0  0  0         999    13
    5.8396   -0.5751   16.7368 O      0  0  0           1  1344
    6.2698   -1.6228   19.5992 C      0  0  0         999    15
    6.7293   -2.2197   20.7883 C      0  0  0         999    16
    6.2567   -3.5881   21.1693 C      0  0  0         999    17
    5.4834   -4.1808   20.4553 O      0  0  0         999    18
    6.6963   -4.1616   22.3156 N      0  0  0           1  1309
    6.2452   -5.4688   22.6798 C      0  1  0         999    20
    7.2982   -6.2206   23.4882 C      0  0  0         999    21
    7.0846   -6.5570   22.0162 C      0  2  0         999    22
    6.3684   -7.7260   21.8610 F      0  0  0         999    23
    7.6317   -1.5307   21.6188 C      0  0  0         999    24
    8.2676   -2.3573   23.2594 Br     0  0  0         999    25
   12.6309    2.1228   24.5151 H      0  0  0         999    26
   12.6529    0.7629   25.6355 H      0  0  0         999    27
   13.8036    0.8245   24.3027 H      0  0  0         999    28
   11.9581    0.5939   22.6942 H      0  0  0         999    29
   11.3628   -1.7408   23.2413 H      0  0  0         999    30
   11.9154   -1.4844   24.8950 H      0  0  0         999    31
   13.0665   -1.4225   23.5616 H      0  0  0         999    32
   10.2312    0.3185   25.1659 H      0  0  0         999    33
   10.2118    1.6858   24.0521 H      0  0  0         999    34
    9.1550   -0.9621   23.5471 H      0  0  0         999    35
    7.9456    1.3129   19.8067 H      0  0  0         999    36
    4.4228    1.7261   17.1943 H      0  0  0         999    37
    4.9660    2.0015   18.7081 H      0  0  0         999    38
    5.5971   -2.1370   18.9787 H      0  0  0         999    39
    7.3172   -3.6856   22.8890 H      0  0  0         999    40
    5.1967   -5.6412   22.8715 H      0  0  0         999    41
    8.1871   -5.6251   23.6351 H      0  0  0         999    42
    6.9906   -6.9217   24.2495 H      0  0  0         999    43
    7.8361   -6.2871   21.2888 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  4  1  0
  2 29  1  0
  3 30  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
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 24  2  0
  9 10  2  0
  9 36  1  0
 10 15  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 12 37  1  0
 12 38  1  0
 15 16  2  0
 15 39  1  0
 16 17  1  0
 16 24  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 40  1  0
 20 21  1  0
 20 22  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 24 25  1  0
M  END
>  <Name>  (43)
MED-UNK-7e7dab56-5
 
>  <G-TOT>  (43)
-46.396
 
>  <RESIDUE_1>  (43)
ASN(142)A
 
>  <RESIDUE_2>  (43)
SER(144)A
 
>  <RESIDUE_3>  (43)
GLU(166)A
 
>  <original SMILES>  (43)
CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (43)
x0946_0
 
>  <ref_pdb>  (43)
x1093_0
 
$$$$
MED-UNK-7e7dab56-5
  THINK    52020    3D                        MED-UNK-7E7DAB56-5(14)
 
 44 45                        999 V2000
   12.7946    1.0593   24.6069 C      0  0  0         999     1
   11.8118    0.3026   23.7236 C      0  0  0         999     2
   12.0550   -1.1940   23.8641 C      0  0  0         999     3
   10.3826    0.6233   24.1409 C      0  0  0         999     4
    9.4663   -0.0782   23.2961 N      0  0  0         999     5
    9.0330    0.4912   22.1456 C      0  0  0         999     6
    9.4211    1.5919   21.8332 O      0  0  0           1  1621
    8.0745   -0.2431   21.2616 C      0  0  0         999     8
    7.6153    0.3527   20.0739 C      0  0  0         999     9
    6.7134   -0.3372   19.2431 C      0  0  0         999    10
    6.1222    0.4338   17.7102 S      0  0  0         999    11
    4.7600    1.2951   18.0309 N      0  0  0         999    12
    7.1287    1.3192   17.2126 O      0  0  0         999    13
    5.8396   -0.5751   16.7368 O      0  0  0           1  1344
    6.2698   -1.6228   19.5992 C      0  0  0         999    15
    6.7293   -2.2197   20.7883 C      0  0  0         999    16
    6.2567   -3.5881   21.1693 C      0  0  0         999    17
    5.4834   -4.1808   20.4553 O      0  0  0         999    18
    6.6963   -4.1616   22.3156 N      0  0  0           1  1309
    6.2452   -5.4688   22.6798 C      0  1  0         999    20
    7.2982   -6.2206   23.4882 C      0  0  0         999    21
    7.0846   -6.5570   22.0162 C      0  2  0         999    22
    6.3684   -7.7260   21.8610 F      0  0  0         999    23
    7.6317   -1.5307   21.6188 C      0  0  0         999    24
    8.2676   -2.3573   23.2594 Br     0  0  0         999    25
   12.6309    2.1228   24.5151 H      0  0  0         999    26
   12.6529    0.7629   25.6355 H      0  0  0         999    27
   13.8036    0.8245   24.3027 H      0  0  0         999    28
   11.9581    0.5939   22.6942 H      0  0  0         999    29
   11.3628   -1.7408   23.2413 H      0  0  0         999    30
   11.9154   -1.4844   24.8950 H      0  0  0         999    31
   13.0665   -1.4225   23.5616 H      0  0  0         999    32
   10.2312    0.3185   25.1659 H      0  0  0         999    33
   10.2118    1.6858   24.0521 H      0  0  0         999    34
    9.1550   -0.9621   23.5471 H      0  0  0         999    35
    7.9456    1.3129   19.8067 H      0  0  0         999    36
    4.4228    1.7261   17.1943 H      0  0  0         999    37
    4.9660    2.0015   18.7081 H      0  0  0         999    38
    5.5971   -2.1370   18.9787 H      0  0  0         999    39
    7.3172   -3.6856   22.8890 H      0  0  0         999    40
    5.1967   -5.6412   22.8715 H      0  0  0         999    41
    8.1871   -5.6251   23.6351 H      0  0  0         999    42
    6.9906   -6.9217   24.2495 H      0  0  0         999    43
    7.8361   -6.2871   21.2888 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  4  1  0
  2 29  1  0
  3 30  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
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 24  2  0
  9 10  2  0
  9 36  1  0
 10 15  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 12 37  1  0
 12 38  1  0
 15 16  2  0
 15 39  1  0
 16 17  1  0
 16 24  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 40  1  0
 20 21  1  0
 20 22  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 24 25  1  0
M  END
>  <Name>  (44)
MED-UNK-7e7dab56-5
 
>  <G-TOT>  (44)
-46.396
 
>  <RESIDUE_1>  (44)
ASN(142)A
 
>  <RESIDUE_2>  (44)
SER(144)A
 
>  <RESIDUE_3>  (44)
GLU(166)A
 
>  <original SMILES>  (44)
CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (44)
x0946_0
 
>  <ref_pdb>  (44)
x1093_0
 
$$$$
LON-WEI-b8d98729-44
  THINK    52020    3D                        LON-WEI-B8D98729-44(9)
 
 48 51                        999 V2000
    9.6223   -2.0599   23.4715 C      0  0  0         999     1
    8.9422   -1.1781   22.7314 C      0  0  0         999     2
    8.5251    0.1330   23.3213 C      0  0  0         999     3
    8.7976    0.3926   24.4691 O      0  0  0         999  1621
    7.8422    1.0283   22.5679 N      0  0  0         999     5
    7.5084    0.7155   21.2129 C      0  0  0         999     6
    7.9056   -0.5127   20.6561 C      0  0  0         999     7
    7.5783   -0.8205   19.3226 C      0  0  0         999     8
    6.8538    0.1001   18.5452 C      0  0  0         999     9
    6.4597   -0.0711   17.2086 N      0  0  0           1  1344
    5.7954    1.0009   16.8046 C      0  0  0         999    11
    5.6212    2.2128   17.9633 S      0  0  0         999    12
    6.4649    1.3039   19.0913 C      0  0  0         999    13
    6.7823    1.6376   20.4355 C      0  0  0         999    14
    7.4552    2.2861   23.1275 C      0  1  0         999    15
    8.5524    3.2848   22.9286 C      0  0  0         999    16
    8.2786    4.4570   22.8277 O      0  0  0         999    17
    9.8429    2.8771   22.8621 N      0  0  0           1  1624
   10.8867    3.8357   22.6720 C      0  0  0         999    19
   12.2252    3.4120   22.5970 C      0  0  0         999    20
   13.2532    4.3545   22.4110 C      0  0  0         999    21
   12.9434    5.7214   22.2997 C      0  0  0         999    22
   14.2465    6.9152   22.0640 Cl     0  0  0         999    23
   11.6035    6.1467   22.3746 C      0  0  0         999    24
   10.5754    5.2041   22.5597 C      0  0  0         999    25
    7.1943    2.1192   24.5921 C      0  0  0         999    26
    7.4066    3.1904   25.4750 C      0  0  0         999    27
    7.1534    2.9795   26.8417 C      0  0  0         999    28
    6.6893    1.7161   27.2615 C      0  0  0         999    29
    6.4799    0.6855   26.4106 N      0  0  0           1  1823
    6.7339    0.8850   25.0951 C      0  0  0         999    31
    9.9141   -2.9793   23.0563 H      0  0  0         999    32
    9.8644   -1.8332   24.4676 H      0  0  0         999    33
    8.6998   -1.4050   21.7351 H      0  0  0         999    34
    8.4468   -1.2011   21.2356 H      0  0  0         999    35
    7.8754   -1.7381   18.9079 H      0  0  0         999    36
    5.4059    1.0897   15.8336 H      0  0  0         999    37
    6.4798    2.5569   20.8426 H      0  0  0         999    38
    6.5576    2.6360   22.6397 H      0  0  0         999    39
   10.0588    1.9349   22.9436 H      0  0  0         999    40
   12.4577    2.3915   22.6800 H      0  0  0         999    41
   14.2523    4.0369   22.3551 H      0  0  0         999    42
   11.3714    7.1673   22.2925 H      0  0  0         999    43
    9.5761    5.5214   22.6142 H      0  0  0         999    44
    7.7443    4.1211   25.1248 H      0  0  0         999    45
    7.3076    3.7498   27.5382 H      0  0  0         999    46
    6.4970    1.5683   28.2831 H      0  0  0         999    47
    6.5822    0.0911   24.4249 H      0  0  0         999    48
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  7 35  1  0
  8  9  2  0
  8 36  1  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 13 14  2  0
 14 38  1  0
 15 16  1  0
 15 26  1  0
 15 39  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 40  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 43  1  0
 25 44  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 45  1  0
 28 29  1  0
 28 46  1  0
 29 30  2  0
 29 47  1  0
 30 31  1  0
 31 48  1  0
M  END
>  <Name>  (45)
LON-WEI-b8d98729-44
 
>  <G-TOT>  (45)
-46.301
 
>  <RESIDUE_1>  (45)
SER(144)A
 
>  <RESIDUE_2>  (45)
GLU(166)A
 
>  <RESIDUE_3>  (45)
GLN(189)A
 
>  <original SMILES>  (45)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1
 
>  <ref_mols>  (45)
x0072_0
 
>  <ref_pdb>  (45)
x1093_0
 
$$$$
HAR-NEW-e34cb1ae-2
  THINK    52020    3D                        HAR-NEW-E34CB1AE-2(1)
 
 49 51                        999 V2000
   13.5737   -1.8427   21.1810 C      0  0  0         999     1
   12.5029   -1.2751   21.1713 C      0  0  0         999     2
   11.1805   -0.5740   21.1594 C      0  0  0         999     3
   10.1916   -1.1559   20.7813 O      0  0  0         999     4
   11.0849    0.8483   21.6162 C      0  0  0         999     5
   12.2362    1.5249   22.0560 C      0  0  0         999     6
   12.1469    2.8614   22.4864 C      0  0  0         999     7
   10.9061    3.5224   22.4773 C      0  0  0         999     8
   10.7913    5.2466   23.0326 S      0  0  0         999     9
   11.9442    5.5237   24.1700 N      0  0  0           1  1822
   11.0160    6.1131   21.9175 O      0  0  0         999    11
    9.4959    5.4932   23.5853 O      0  0  0         999    12
    9.7528    2.8459   22.0372 C      0  0  0         999    13
    8.3774    3.2466   21.9133 C      0  0  0         999    14
    7.6570    2.1621   21.4141 C      0  0  0         999    15
    6.1890    2.1308   21.1227 C      0  0  0         999    16
    5.7528    3.4621   20.7486 N      0  0  0           3  1628
    8.5588    1.1103   21.2362 N      0  0  0         999    18
    8.2210   -0.1900   20.7462 C      0  0  0         999    19
    7.0937   -0.0803   19.8410 N      0  0  0         999    20
    6.7543   -1.4185   19.3433 C      0  0  0         999    21
    5.5866   -1.3611   18.3376 C      0  0  0         999    22
    5.7699   -0.3053   17.2360 C      0  0  0         999    23
    4.5430   -0.1108   16.5754 O      0  0  0           1  1344
    6.2691    1.0456   17.7804 C      0  0  0         999    25
    7.4046    0.9259   18.8168 C      0  0  0         999    26
    9.8415    1.5212   21.6095 C      0  0  0         999    27
   14.5015   -2.3344   21.1892 H      0  0  0         999    28
   13.1636    1.0323   22.0631 H      0  0  0         999    29
   13.0075    3.3655   22.8145 H      0  0  0         999    30
   11.8930    6.4713   24.4848 H      0  0  0         999    31
   12.8473    5.3541   23.7749 H      0  0  0         999    32
    7.9849    4.1898   22.1556 H      0  0  0         999    33
    5.9982    1.4480   20.3082 H      0  0  0         999    34
    5.6514    1.8064   22.0013 H      0  0  0         999    35
    4.7726    3.4579   20.5507 H      0  0  0         999    36
    6.2540    3.7591   19.9357 H      0  0  0         999    37
    7.9551   -0.8285   21.5757 H      0  0  0         999    38
    9.0667   -0.6105   20.2224 H      0  0  0         999    39
    6.4767   -2.0482   20.1758 H      0  0  0         999    40
    7.6191   -1.8421   18.8547 H      0  0  0         999    41
    5.4688   -2.3319   17.8791 H      0  0  0         999    42
    4.6821   -1.1309   18.8811 H      0  0  0         999    43
    6.4902   -0.6754   16.5214 H      0  0  0         999    44
    4.6836    0.5509   15.8943 H      0  0  0         999    45
    6.6093    1.6534   16.9550 H      0  0  0         999    46
    5.4365    1.5489   18.2491 H      0  0  0         999    47
    7.5543    1.8837   19.2925 H      0  0  0         999    48
    8.3141    0.6403   18.3091 H      0  0  0         999    49
  1  2  3  0
  1 28  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8 13  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 10 31  1  0
 10 32  1  0
 13 14  1  0
 13 27  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 18 27  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 25  1  0
 23 24  1  0
 23 44  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
>  <Name>  (46)
HAR-NEW-e34cb1ae-2
 
>  <G-TOT>  (46)
-46.293
 
>  <RESIDUE_1>  (46)
SER(144)A
 
>  <RESIDUE_2>  (46)
GLU(166)A
 
>  <RESIDUE_3>  (46)
GLN(189)A
 
>  <original SMILES>  (46)
C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12
 
>  <ref_mols>  (46)
x0107_0,x0195_0,x0305_0,x0387_0
 
>  <ref_pdb>  (46)
x1093_0
 
$$$$
MED-UNK-7e7dab56-8
  THINK    52020    3D                        MED-UNK-7E7DAB56-8(44)
 
 38 39                        999 V2000
   10.3359    0.6852   24.2022 C      0  0  0         999     1
    9.4380   -0.0269   23.3469 N      0  0  0         999     2
    8.9958   -1.3382   23.7074 C      0  0  0         999     3
    9.0062    0.5409   22.1949 C      0  0  0         999     4
    9.3797    1.6485   21.8903 O      0  0  0           1  1621
    8.0662   -0.2046   21.2994 C      0  0  0         999     6
    7.6180    0.3840   20.1039 C      0  0  0         999     7
    6.7338   -0.3157   19.2623 C      0  0  0         999     8
    6.1564    0.4461   17.7195 S      0  0  0         999     9
    7.3152    1.4652   17.1553 N      0  0  0         999    10
    5.9223   -0.5789   16.7503 O      0  0  0           1  1344
    4.9478    1.1716   17.9596 O      0  0  0         999  1344
    6.2974   -1.6046   19.6156 C      0  0  0         999    13
    6.7456   -2.1947   20.8124 C      0  0  0         999    14
    6.2806   -3.5666   21.1902 C      0  0  0         999    15
    5.5180   -4.1656   20.4698 O      0  0  0         999    16
    6.7151   -4.1365   22.3402 N      0  0  0           1  1309
    6.2709   -5.4470   22.7011 C      0  1  0         999    18
    7.3233   -6.1911   23.5178 C      0  0  0         999    19
    7.1228   -6.5293   22.0439 C      0  2  0         999    20
    6.4165   -7.7038   21.8839 F      0  0  0         999    21
    7.6305   -1.4955   21.6535 C      0  0  0         999    22
    8.2515   -2.3119   23.3048 Br     0  0  0         999    23
   10.5585    1.6506   23.7722 H      0  0  0         999    24
    9.8769    0.8210   25.1705 H      0  0  0         999    25
   11.2502    0.1214   24.3134 H      0  0  0         999    26
    8.3275   -1.7178   22.9486 H      0  0  0         999    27
    8.4761   -1.2940   24.6532 H      0  0  0         999    28
    9.8493   -1.9940   23.7961 H      0  0  0         999    29
    7.9432    1.3466   19.8390 H      0  0  0         999    30
    7.0099    1.8925   16.3042 H      0  0  0         999    31
    8.1553    0.9501   16.9849 H      0  0  0         999    32
    5.6374   -2.1265   18.9873 H      0  0  0         999    33
    7.3273   -3.6554   22.9186 H      0  0  0         999    34
    5.2221   -5.6268   22.8851 H      0  0  0         999    35
    8.2066   -5.5889   23.6708 H      0  0  0         999    36
    7.0151   -6.8948   24.2768 H      0  0  0         999    37
    7.8778   -6.2540   21.3223 H      0  0  0         999    38
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2  4  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4  6  1  0
  4  5  2  0
  6  7  1  0
  6 22  2  0
  7  8  2  0
  7 30  1  0
  8 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 10 31  1  0
 10 32  1  0
 13 14  2  0
 13 33  1  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 18 20  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 22 23  1  0
M  END
>  <Name>  (47)
MED-UNK-7e7dab56-8
 
>  <G-TOT>  (47)
-46.242
 
>  <RESIDUE_1>  (47)
ASN(142)A
 
>  <RESIDUE_2>  (47)
SER(144)A
 
>  <RESIDUE_3>  (47)
GLU(166)A
 
>  <original SMILES>  (47)
CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (47)
x0946_0
 
>  <ref_pdb>  (47)
x1093_0
 
$$$$
MED-UNK-7e7dab56-8
  THINK    52020    3D                        MED-UNK-7E7DAB56-8(44)
 
 38 39                        999 V2000
   10.3359    0.6852   24.2022 C      0  0  0         999     1
    9.4380   -0.0269   23.3469 N      0  0  0         999     2
    8.9958   -1.3382   23.7074 C      0  0  0         999     3
    9.0062    0.5409   22.1949 C      0  0  0         999     4
    9.3797    1.6485   21.8903 O      0  0  0           1  1621
    8.0662   -0.2046   21.2994 C      0  0  0         999     6
    7.6180    0.3840   20.1039 C      0  0  0         999     7
    6.7338   -0.3157   19.2623 C      0  0  0         999     8
    6.1564    0.4461   17.7195 S      0  0  0         999     9
    7.3152    1.4652   17.1553 N      0  0  0         999    10
    5.9223   -0.5789   16.7503 O      0  0  0           1  1344
    4.9478    1.1716   17.9596 O      0  0  0         999  1344
    6.2974   -1.6046   19.6156 C      0  0  0         999    13
    6.7456   -2.1947   20.8124 C      0  0  0         999    14
    6.2806   -3.5666   21.1902 C      0  0  0         999    15
    5.5180   -4.1656   20.4698 O      0  0  0         999    16
    6.7151   -4.1365   22.3402 N      0  0  0           1  1309
    6.2709   -5.4470   22.7011 C      0  1  0         999    18
    7.3233   -6.1911   23.5178 C      0  0  0         999    19
    7.1228   -6.5293   22.0439 C      0  2  0         999    20
    6.4165   -7.7038   21.8839 F      0  0  0         999    21
    7.6305   -1.4955   21.6535 C      0  0  0         999    22
    8.2515   -2.3119   23.3048 Br     0  0  0         999    23
   10.5585    1.6506   23.7722 H      0  0  0         999    24
    9.8769    0.8210   25.1705 H      0  0  0         999    25
   11.2502    0.1214   24.3134 H      0  0  0         999    26
    8.3275   -1.7178   22.9486 H      0  0  0         999    27
    8.4761   -1.2940   24.6532 H      0  0  0         999    28
    9.8493   -1.9940   23.7961 H      0  0  0         999    29
    7.9432    1.3466   19.8390 H      0  0  0         999    30
    7.0099    1.8925   16.3042 H      0  0  0         999    31
    8.1553    0.9501   16.9849 H      0  0  0         999    32
    5.6374   -2.1265   18.9873 H      0  0  0         999    33
    7.3273   -3.6554   22.9186 H      0  0  0         999    34
    5.2221   -5.6268   22.8851 H      0  0  0         999    35
    8.2066   -5.5889   23.6708 H      0  0  0         999    36
    7.0151   -6.8948   24.2768 H      0  0  0         999    37
    7.8778   -6.2540   21.3223 H      0  0  0         999    38
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2  4  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4  6  1  0
  4  5  2  0
  6  7  1  0
  6 22  2  0
  7  8  2  0
  7 30  1  0
  8 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 10 31  1  0
 10 32  1  0
 13 14  2  0
 13 33  1  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 18 20  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 22 23  1  0
M  END
>  <Name>  (48)
MED-UNK-7e7dab56-8
 
>  <G-TOT>  (48)
-46.242
 
>  <RESIDUE_1>  (48)
ASN(142)A
 
>  <RESIDUE_2>  (48)
SER(144)A
 
>  <RESIDUE_3>  (48)
GLU(166)A
 
>  <original SMILES>  (48)
CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (48)
x0946_0
 
>  <ref_pdb>  (48)
x1093_0
 
$$$$
SIM-DEM-5935bd74-4
  THINK    52020    3D                        SIM-DEM-5935BD74-4(83)
 
 36 37                        999 V2000
    6.0239   -7.2451   21.6785 C      0  0  0         999     1
    6.8243   -5.9910   21.5115 C      0  0  0         999     2
    7.5312   -5.8503   20.5421 O      0  0  0           1   312
    6.7557   -5.0139   22.4477 N      0  0  0           1  1309
    7.5243   -3.8199   22.2783 C      0  0  0         999     5
    8.8965   -3.9888   22.9170 C      0  0  0         999     6
    9.6997   -2.7406   22.7224 C      0  0  0         999     7
   11.1012   -2.8124   22.6345 C      0  0  0         999     8
   11.8567   -1.6395   22.4521 C      0  0  0         999     9
   11.2113   -0.3939   22.3576 C      0  0  0         999    10
   11.9648    0.7788   22.1748 C      0  0  0         999    11
   11.3178    2.0248   22.0807 C      0  0  0         999    12
   12.2926    3.5374   21.8449 S      0  0  0         999    13
   11.4980    4.8024   22.5292 N      0  0  0           1  1822
   12.4452    3.7830   20.4444 O      0  0  0         999    15
   13.5777    3.3856   22.4534 O      0  0  0         999    16
    9.9165    2.0986   22.1694 C      0  0  0         999    17
    9.1612    0.9249   22.3524 C      0  0  0         999    18
    9.8082   -0.3210   22.4454 C      0  0  0         999    19
    9.0526   -1.4940   22.6268 C      0  0  0         999    20
    5.4564   -7.1945   22.5960 H      0  0  0         999    21
    6.6907   -8.0939   21.7158 H      0  0  0         999    22
    5.3483   -7.3549   20.8430 H      0  0  0         999    23
    6.1892   -5.1234   23.2274 H      0  0  0         999    24
    7.0103   -2.9935   22.7467 H      0  0  0         999    25
    7.6425   -3.6167   21.2241 H      0  0  0         999    26
    8.7792   -4.1786   23.9736 H      0  0  0         999    27
    9.4078   -4.8211   22.4563 H      0  0  0         999    28
   11.5844   -3.7420   22.7050 H      0  0  0         999    29
   12.9033   -1.6944   22.3866 H      0  0  0         999    30
   13.0115    0.7251   22.1084 H      0  0  0         999    31
   12.0247    5.6436   22.4069 H      0  0  0         999    32
   10.6029    4.9054   22.0955 H      0  0  0         999    33
    9.4339    3.0285   22.0993 H      0  0  0         999    34
    8.1147    0.9792   22.4195 H      0  0  0         999    35
    8.0060   -1.4397   22.6908 H      0  0  0         999    36
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 11 31  1  0
 12 17  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 14 32  1  0
 14 33  1  0
 17 18  1  0
 17 34  1  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 20 36  1  0
M  END
>  <Name>  (49)
SIM-DEM-5935bd74-4
 
>  <G-TOT>  (49)
-46.241
 
>  <RESIDUE_1>  (49)
HIS(41)A
 
>  <RESIDUE_2>  (49)
ASN(142)A
 
>  <RESIDUE_3>  (49)
GLN(189)A
 
>  <original SMILES>  (49)
CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1
 
>  <ref_mols>  (49)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (49)
x1093_0
 
$$$$
TRY-UNI-69298daf-6
  THINK    52020    3D                        TRY-UNI-69298DAF-6(2)
 
 44 46                        999 V2000
    4.3475   -5.1134   26.1032 C      0  0  0         999     1
    5.2055   -5.1121   25.0767 C      0  0  0         999     2
    6.3133   -4.1062   25.0287 C      0  0  0         999     3
    6.4349   -3.2992   25.9190 O      0  0  0         999     4
    7.1793   -4.1015   23.9865 N      0  0  0         999     5
    8.1812   -3.1898   23.9428 C      0  0  0         999     6
    8.3052   -2.3793   24.8298 O      0  0  0         999     7
    9.1322   -3.1943   22.7868 C      0  0  0         999     8
    9.6305   -1.8040   22.5385 C      0  0  0         999     9
   10.7913   -1.3469   23.1873 C      0  0  0         999    10
   11.2601   -0.0404   22.9549 C      0  0  0         999    11
   12.4960    0.4451   23.6464 C      0  0  0         999    12
   13.5277    0.8496   24.2241 N      0  0  0         999    13
   10.5693    0.8098   22.0735 C      0  0  0         999    14
    9.4073    0.3519   21.4237 C      0  0  0         999    15
    8.7141    1.2028   20.5417 O      0  0  0           1  1621
    7.6084    0.4804   20.0566 C      0  1  0         999    17
    7.9818   -0.2835   18.7601 C      0  0  0         999    18
    6.9336    0.6019   18.0347 C      0  0  0         999    19
    6.4890    0.6449   16.9128 O      0  0  0           1  1344
    6.6993    1.3725   19.2833 N      0  0  0         999    21
    8.9385   -0.9541   21.6559 C      0  0  0         999    22
    7.0365   -5.0579   22.9332 C      0  0  0         999    23
    6.0003   -6.0057   22.9737 C      0  0  0         999    24
    5.9090   -6.9280   21.9163 C      0  0  0         999    25
    6.8432   -6.8538   20.8637 C      0  0  0         999    26
    7.8387   -5.9369   20.8210 N      0  0  0           1   312
    7.9338   -5.0554   21.8459 C      0  0  0         999    28
    3.5710   -5.8182   26.1372 H      0  0  0         999    29
    4.4518   -4.4090   26.8748 H      0  0  0         999    30
    5.1006   -5.8160   24.3043 H      0  0  0         999    31
    8.6241   -3.5558   21.9053 H      0  0  0         999    32
    9.9681   -3.8408   23.0108 H      0  0  0         999    33
   11.3076   -1.9809   23.8460 H      0  0  0         999    34
   10.9193    1.7845   21.9001 H      0  0  0         999    35
    7.1106   -0.1229   20.8011 H      0  0  0         999    36
    7.6479   -1.3087   18.8101 H      0  0  0         999    37
    9.0006   -0.1498   18.4271 H      0  0  0         999    38
    6.1650    2.1504   19.5065 H      0  0  0         999    39
    8.0729   -1.2952   21.1691 H      0  0  0         999    40
    5.3157   -6.0254   23.7696 H      0  0  0         999    41
    5.1553   -7.6601   21.9109 H      0  0  0         999    42
    6.7644   -7.5422   20.0754 H      0  0  0         999    43
    8.7061   -4.3429   21.8287 H      0  0  0         999    44
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 23  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
  9 22  2  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 11 14  1  0
 12 13  3  0
 14 15  2  0
 14 35  1  0
 15 22  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 21  1  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 18 38  1  0
 19 20  2  0
 19 21  1  0
 21 39  1  0
 22 40  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 41  1  0
 25 26  1  0
 25 42  1  0
 26 27  2  0
 26 43  1  0
 27 28  1  0
 28 44  1  0
M  END
>  <Name>  (50)
TRY-UNI-69298daf-6
 
>  <G-TOT>  (50)
-46.232
 
>  <RESIDUE_1>  (50)
HIS(41)A
 
>  <RESIDUE_2>  (50)
SER(144)A
 
>  <RESIDUE_3>  (50)
GLU(166)A
 
>  <original SMILES>  (50)
C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cccnc1
 
>  <ref_mols>  (50)
x0104_0
 
>  <ref_pdb>  (50)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-7
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-7(2)
 
 54 56                        999 V2000
    6.3692    1.6881   20.6944 C      0  0  0         999     1
    6.6515    0.5633   21.3598 C      0  0  0         999     2
    8.0736    0.1288   21.5253 C      0  0  0         999     3
    8.9672    0.7957   21.0600 O      0  0  0           1  1621
    8.3597   -1.0131   22.1969 N      0  0  0         999     5
    9.7202   -1.4230   22.3541 C      0  0  0         999     6
   10.1416   -2.5294   23.0050 N      0  0  0         999     7
   11.4398   -2.5860   22.9506 O      0  0  0         999     8
   11.9401   -1.5131   22.2570 C      0  0  0         999     9
   10.8799   -0.7216   21.8433 C      0  0  0         999    10
   13.3877   -1.2428   21.9906 C      0  0  0         999    11
   14.2254   -2.3515   22.6142 C      0  0  0         999    12
   13.6292   -1.2098   20.4871 C      0  0  0         999    13
   13.7778    0.0969   22.6007 C      0  0  0         999    14
    7.3041   -1.8043   22.7471 C      0  2  0         999    15
    7.7097   -3.2453   22.7632 C      0  0  0         999    16
    8.8763   -3.5328   22.8893 O      0  0  0         999    17
    6.7767   -4.2181   22.6371 N      0  0  0           1  1309
    7.1701   -5.5922   22.6526 C      0  0  0         999    19
    6.0376   -6.4788   23.2320 C      0  0  0         999    20
    5.8309   -7.1225   21.8388 C      0  0  0         999    21
    6.9593   -6.2369   21.2603 C      0  0  0         999    22
    7.0207   -1.3523   24.1459 C      0  0  0         999    23
    6.5440   -2.2653   25.1011 C      0  0  0         999    24
    6.2867   -1.7883   26.3975 C      0  0  0         999    25
    6.5270   -0.4297   26.6841 C      0  0  0         999    26
    6.9906    0.4488   25.7659 N      0  0  0           1  1823
    7.2287   -0.0076   24.5132 C      0  0  0         999    28
    5.3708    1.9932   20.5783 H      0  0  0         999    29
    7.1455    2.2668   20.2893 H      0  0  0         999    30
    5.8748   -0.0157   21.7650 H      0  0  0         999    31
   10.9099    0.1719   21.2925 H      0  0  0         999    32
   15.2735   -2.1697   22.4306 H      0  0  0         999    33
   13.9451   -3.2993   22.1803 H      0  0  0         999    34
   14.0479   -2.3787   23.6788 H      0  0  0         999    35
   14.6724   -1.0150   20.2856 H      0  0  0         999    36
   13.3532   -2.1620   20.0595 H      0  0  0         999    37
   13.0275   -0.4300   20.0452 H      0  0  0         999    38
   14.8218    0.2983   22.4122 H      0  0  0         999    39
   13.6053    0.0694   23.6662 H      0  0  0         999    40
   13.1774    0.8790   22.1606 H      0  0  0         999    41
    6.4154   -1.6878   22.1447 H      0  0  0         999    42
    5.8414   -3.9828   22.5358 H      0  0  0         999    43
    8.1431   -5.7730   23.0846 H      0  0  0         999    44
    6.4377   -7.2003   23.9292 H      0  0  0         999    45
    5.1847   -5.9282   23.6006 H      0  0  0         999    46
    4.8749   -6.8375   21.4263 H      0  0  0         999    47
    6.0337   -8.1823   21.8027 H      0  0  0         999    48
    7.8130   -6.8391   20.9866 H      0  0  0         999    49
    6.6367   -5.5476   20.4948 H      0  0  0         999    50
    6.3852   -3.2731   24.8540 H      0  0  0         999    51
    5.9212   -2.4340   27.1409 H      0  0  0         999    52
    6.3379   -0.0825   27.6568 H      0  0  0         999    53
    7.5820    0.6652   23.7893 H      0  0  0         999    54
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 22  1  0
 19 44  1  0
 20 21  1  0
 20 45  1  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 53  1  0
 27 28  1  0
 28 54  1  0
M  END
>  <Name>  (51)
ERI-UCB-fbdd3ea1-7
 
>  <G-TOT>  (51)
-46.139
 
>  <RESIDUE_1>  (51)
ASN(142)A
 
>  <RESIDUE_2>  (51)
GLU(166)A
 
>  <RESIDUE_3>  (51)
GLN(189)A
 
>  <original SMILES>  (51)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1
 
>  <ref_mols>  (51)
x0072_0
 
>  <ref_pdb>  (51)
x1093_0
 
$$$$
LON-WEI-b8d98729-32
  THINK    52020    3D                        LON-WEI-B8D98729-32(12)
 
 56 57                        999 V2000
    5.4731   -0.0243   21.8137 C      0  0  0         999     1
    6.4219    0.7378   21.2593 C      0  0  0         999     2
    7.8585    0.3291   21.3518 C      0  0  0         999     3
    8.7160    1.0179   20.8524 O      0  0  0           1  1621
    8.1976   -0.8138   21.9964 N      0  0  0         999     5
    9.5705   -1.2028   22.0872 C      0  0  0         999     6
    9.9283   -2.3824   22.7598 C      0  0  0         999     7
   11.2922   -2.7163   22.8266 C      0  0  0         999     8
   12.2324   -1.8664   22.2097 C      0  0  0         999     9
   13.6815   -2.2364   22.2796 C      0  0  0         999    10
   14.5369   -0.9769   22.2452 C      0  0  0         999    11
   13.9477   -2.9935   23.5745 C      0  0  0         999    12
   11.8879   -0.7328   21.5572 N      0  0  0         999    13
   10.5748   -0.4049   21.5018 C      0  0  0         999    14
    7.1824   -1.6304   22.5852 C      0  2  0         999    15
    7.6227   -3.0612   22.5828 C      0  0  0         999    16
    8.8003   -3.3210   22.6534 O      0  0  0         999    17
    6.7076   -4.0569   22.5021 N      0  0  0           1  1309
    7.1343   -5.4218   22.5002 C      0  0  0         999    19
    5.9214   -6.3375   22.4023 C      0  0  0         999    20
    8.0486   -5.6641   21.3068 C      0  0  0         999    21
    7.8911   -5.7186   23.7882 C      0  0  0         999    22
    6.9429   -1.1867   23.9948 C      0  0  0         999    23
    6.5005   -2.1063   24.9598 C      0  0  0         999    24
    6.2840   -1.6376   26.2672 C      0  0  0         999    25
    6.5301   -0.2792   26.5535 C      0  0  0         999    26
    6.9608    0.6056   25.6254 N      0  0  0           1  1823
    7.1596    0.1566   24.3631 C      0  0  0         999    28
    4.4650    0.2621   21.7491 H      0  0  0         999    29
    5.7362   -0.9093   22.3138 H      0  0  0         999    30
    6.1585    1.6224   20.7595 H      0  0  0         999    31
    9.1991   -2.9965   23.2000 H      0  0  0         999    32
   11.6054   -3.5843   23.3276 H      0  0  0         999    33
   13.9326   -2.8647   21.4377 H      0  0  0         999    34
   15.5833   -1.2397   22.2955 H      0  0  0         999    35
   14.2843   -0.3495   23.0873 H      0  0  0         999    36
   14.3465   -0.4395   21.3281 H      0  0  0         999    37
   14.9912   -3.2656   23.6348 H      0  0  0         999    38
   13.6919   -2.3661   24.4149 H      0  0  0         999    39
   13.3426   -3.8874   23.5972 H      0  0  0         999    40
   10.2943    0.4762   21.0046 H      0  0  0         999    41
    6.2688   -1.5343   22.0178 H      0  0  0         999    42
    5.7630   -3.8441   22.4459 H      0  0  0         999    43
    5.2657   -6.1737   23.2444 H      0  0  0         999    44
    6.2490   -7.3664   22.3982 H      0  0  0         999    45
    5.3878   -6.1282   21.4870 H      0  0  0         999    46
    8.9129   -5.0189   21.3668 H      0  0  0         999    47
    8.3708   -6.6947   21.3060 H      0  0  0         999    48
    7.5096   -5.4565   20.3946 H      0  0  0         999    49
    8.7536   -5.0732   23.8665 H      0  0  0         999    50
    8.2141   -6.7491   23.7844 H      0  0  0         999    51
    7.2398   -5.5503   24.6330 H      0  0  0         999    52
    6.3367   -3.1132   24.7123 H      0  0  0         999    53
    5.9445   -2.2882   27.0184 H      0  0  0         999    54
    6.3715    0.0619   27.5338 H      0  0  0         999    55
    7.4871    0.8349   23.6312 H      0  0  0         999    56
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 10 12  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 53  1  0
 25 26  1  0
 25 54  1  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 28 56  1  0
M  END
>  <Name>  (52)
LON-WEI-b8d98729-32
 
>  <G-TOT>  (52)
-46.098
 
>  <RESIDUE_1>  (52)
ASN(142)A
 
>  <RESIDUE_2>  (52)
GLU(166)A
 
>  <RESIDUE_3>  (52)
GLN(189)A
 
>  <original SMILES>  (52)
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (52)
x0072_0
 
>  <ref_pdb>  (52)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-6
  THINK    52020    3D                        GAB-REV-4A4E2FF3-6(1)
 
 49 51                        999 V2000
    7.5038    1.9824   22.4173 C      0  0  0         999     1
    7.3293    2.3258   21.0636 O      0  0  0         999     2
    7.0358    1.1364   20.3708 C      0  0  0         999     3
    6.9605   -0.0828   21.0675 C      0  0  0         999     4
    6.6682   -1.2727   20.3749 C      0  0  0         999     5
    6.5922   -2.5119   21.0848 N      0  0  0         999     6
    6.8004   -2.5409   22.4994 C      0  0  0         999     7
    7.0726   -1.3484   23.1943 C      0  0  0         999     8
    7.2786   -1.3745   24.5862 C      0  0  0         999     9
    7.5460   -0.2030   25.2666 F      0  0  0         999    10
    7.2125   -2.5933   25.2844 C      0  0  0         999    11
    6.9399   -3.7877   24.5895 C      0  0  0         999    12
    6.8092   -5.1546   25.0176 C      0  0  0         999    13
    6.9503   -5.6545   26.4219 C      0  0  0         999    14
    8.4062   -6.0256   26.6745 C      0  0  0         999    15
    8.8169   -7.0452   25.7593 N      0  0  0           1   331
    9.3552   -6.6946   24.5657 C      0  0  0         999    17
    9.4851   -5.5273   24.2808 O      0  0  0         999    18
    9.7883   -7.7536   23.5994 C      0  0  0         999    19
    6.5278   -5.9325   23.8943 C      0  0  0         999    20
    6.4891   -5.0735   22.7930 N      0  0  0           1  1309
    6.7346   -3.7615   23.2097 C      0  0  0         999    22
    6.4509   -1.2437   18.9854 C      0  0  0         999    23
    6.5255   -0.0237   18.2872 C      0  0  0         999    24
    6.3091    0.0063   16.8967 O      0  0  0           1  1344
    6.4365    1.3469   16.4879 C      0  0  0         999    26
    6.8171    1.1661   18.9799 C      0  0  0         999    27
    7.7325    2.8654   22.9955 H      0  0  0         999    28
    6.5954    1.5333   22.7930 H      0  0  0         999    29
    8.3163    1.2755   22.5060 H      0  0  0         999    30
    7.1229   -0.1054   22.1051 H      0  0  0         999    31
    6.3996   -3.3341   20.6067 H      0  0  0         999    32
    7.1224   -0.4374   22.6739 H      0  0  0         999    33
    7.3660   -2.6126   26.3233 H      0  0  0         999    34
    6.6519   -4.8783   27.1114 H      0  0  0         999    35
    6.3245   -6.5243   26.5613 H      0  0  0         999    36
    8.5130   -6.3883   27.6866 H      0  0  0         999    37
    9.0275   -5.1518   26.5395 H      0  0  0         999    38
    8.7108   -7.9814   25.9913 H      0  0  0         999    39
   10.1899   -7.2914   22.7097 H      0  0  0         999    40
   10.5486   -8.3686   24.0592 H      0  0  0         999    41
    8.9401   -8.3681   23.3350 H      0  0  0         999    42
    6.3737   -6.9712   23.8789 H      0  0  0         999    43
    6.3178   -5.3464   21.8775 H      0  0  0         999    44
    6.2323   -2.1321   18.4688 H      0  0  0         999    45
    6.2785    1.4245   15.4220 H      0  0  0         999    46
    7.4276    1.7021   16.7301 H      0  0  0         999    47
    5.7032    1.9497   17.0041 H      0  0  0         999    48
    6.8715    2.0765   18.4588 H      0  0  0         999    49
  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 23  1  0
  5  6  1  0
  6  7  1  0
  6 32  1  0
  7  8  1  0
  7 22  2  0
  8  9  2  0
  8 33  1  0
  9 11  1  0
  9 10  1  0
 11 12  2  0
 11 34  1  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 19  1  0
 17 18  2  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 23 24  2  0
 23 45  1  0
 24 27  1  0
 24 25  1  0
 25 26  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END
>  <Name>  (53)
GAB-REV-4a4e2ff3-6
 
>  <G-TOT>  (53)
-46.079
 
>  <RESIDUE_1>  (53)
CYS(44)A
 
>  <RESIDUE_2>  (53)
ASN(142)A
 
>  <RESIDUE_3>  (53)
SER(144)A
 
>  <original SMILES>  (53)
COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1
 
>  <ref_mols>  (53)
x0104_0
 
>  <ref_pdb>  (53)
x1093_0
 
$$$$
NIC-UNI-f08e2453-1
  THINK    52020    3D                        NIC-UNI-F08E2453-1(33)
 
 54 57                        999 V2000
    6.4642   -4.4379   21.3435 C      0  0  0         999     1
    5.7092   -3.3634   20.7293 N      0  0  0           1  1335
    5.5965   -3.6276   19.2874 C      0  0  0         999     3
    4.9341   -2.4482   18.5425 C      0  0  0         999     4
    5.5363   -1.1711   18.9450 N      0  0  0         999     5
    6.0132   -0.2830   18.0400 C      0  0  0         999     6
    5.9553   -0.5331   16.8594 O      0  0  0           1  1344
    6.6120    1.0084   18.5036 C      0  0  0         999     8
    5.9676    1.4302   19.7877 C      0  0  0         999     9
    4.6551    1.1622   20.1728 C      0  0  0         999    10
    4.4654    1.7371   21.4320 N      0  0  0         999    11
    5.6463    2.3579   21.8491 C      0  0  0         999    12
    5.9021    3.0289   22.9955 N      0  0  0         999  1823
    7.1393    3.5545   23.1617 C      0  0  0         999    14
    8.1562    3.4177   22.1949 C      0  0  0         999    15
    9.5078    4.0154   22.4324 C      0  0  0         999    16
   10.3470    3.0613   23.0884 N      0  0  0           1  1624
   11.1008    2.2142   22.3466 C      0  0  0         999    18
   11.0610    2.2686   21.1407 O      0  0  0         999    19
   11.9833    1.2108   23.0220 C      0  0  0         999    20
   12.7603    0.3286   22.2511 C      0  0  0         999    21
   13.5894   -0.6162   22.8844 C      0  0  0         999    22
   13.6412   -0.6788   24.2878 C      0  0  0         999    23
   12.8633    0.2042   25.0598 C      0  0  0         999    24
   12.0351    1.1493   24.4269 C      0  0  0         999    25
    7.8918    2.7167   21.0072 C      0  0  0         999    26
    6.6039    2.1806   20.8299 C      0  0  0         999    27
    5.5890   -0.9170   20.3895 C      0  0  0         999    28
    6.3214   -2.0796   21.1024 C      0  0  0         999    29
    6.5587   -4.2634   22.4051 H      0  0  0         999    30
    5.9528   -5.3747   21.1793 H      0  0  0         999    31
    7.4475   -4.4841   20.8996 H      0  0  0         999    32
    5.0080   -4.5202   19.1343 H      0  0  0         999    33
    6.5847   -3.7862   18.8824 H      0  0  0         999    34
    5.0604   -2.5823   17.4783 H      0  0  0         999    35
    3.8794   -2.4307   18.7741 H      0  0  0         999    36
    6.4486    1.7690   17.7540 H      0  0  0         999    37
    7.6726    0.8783   18.6588 H      0  0  0         999    38
    3.9409    0.6275   19.6194 H      0  0  0         999    39
    3.6395    1.7102   21.9403 H      0  0  0         999    40
    7.3491    4.0837   24.0436 H      0  0  0         999    41
    9.9494    4.2906   21.4860 H      0  0  0         999    42
    9.4090    4.8941   23.0524 H      0  0  0         999    43
   10.3764    3.0209   24.0568 H      0  0  0         999    44
   12.7226    0.3744   21.2033 H      0  0  0         999    45
   14.1698   -1.2746   22.3080 H      0  0  0         999    46
   14.2599   -1.3839   24.7597 H      0  0  0         999    47
   12.9007    0.1575   26.1079 H      0  0  0         999    48
   11.4556    1.8089   25.0030 H      0  0  0         999    49
    8.6334    2.5962   20.2735 H      0  0  0         999    50
    6.1198    0.0059   20.5716 H      0  0  0         999    51
    4.5842   -0.8351   20.7764 H      0  0  0         999    52
    6.2501   -1.9460   22.1716 H      0  0  0         999    53
    7.3612   -2.0805   20.8098 H      0  0  0         999    54
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  3 33  1  0
  3 34  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 28  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 37  1  0
  8 38  1  0
  9 10  2  0
  9 27  1  0
 10 11  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 12 27  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 41  1  0
 15 16  1  0
 15 26  2  0
 16 17  1  0
 16 42  1  0
 16 43  1  0
 17 18  1  0
 17 44  1  0
 18 20  1  0
 18 19  2  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 23 24  2  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 49  1  0
 26 27  1  0
 26 50  1  0
 28 29  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
M  END
>  <Name>  (54)
NIC-UNI-f08e2453-1
 
>  <G-TOT>  (54)
-46.067
 
>  <RESIDUE_1>  (54)
GLY(143)A
 
>  <RESIDUE_2>  (54)
SER(144)A
 
>  <RESIDUE_3>  (54)
GLU(166)A
 
>  <original SMILES>  (54)
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1
 
>  <ref_mols>  (54)
x0426_0,x0540_0,x1093_0
 
>  <ref_pdb>  (54)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-3
  THINK    52020    3D                        NIM-NMI-8BB27A2B-3(2)
 
 51 53                        999 V2000
    6.4155    1.6461   20.6452 C      0  0  0         999     1
    6.6908    0.5224   21.3145 C      0  0  0         999     2
    8.1109    0.0795   21.4818 C      0  0  0         999     3
    9.0079    0.7381   21.0130 O      0  0  0           1  1621
    8.3892   -1.0607   22.1585 N      0  0  0         999     5
    9.7469   -1.4789   22.3185 C      0  0  0         999     6
   10.1606   -2.5863   22.9731 N      0  0  0         999     7
   11.4583   -2.6521   22.9195 O      0  0  0         999     8
   11.9664   -1.5854   22.2231 C      0  0  0         999     9
   10.9118   -0.7872   21.8058 C      0  0  0         999    10
   13.4158   -1.3259   21.9569 C      0  0  0         999    11
   14.2451   -2.4381   22.5844 C      0  0  0         999    12
   13.6586   -1.2994   20.4541 C      0  0  0         999    13
   13.8152    0.0128   22.5630 C      0  0  0         999    14
    7.3282   -1.8430   22.7121 C      0  2  0         999    15
    7.7250   -3.2857   22.7340 C      0  0  0         999    16
    8.8907   -3.5801   22.8558 O      0  0  0         999    17
    6.7853   -4.2544   22.6189 N      0  0  0           1  1309
    7.1706   -5.6308   22.6399 C      0  0  0         999    19
    7.4754   -6.1498   21.2384 C      0  0  0         999    20
    6.1558   -6.5086   21.9133 C      0  0  0         999    21
    7.0486   -1.3831   24.1085 C      0  0  0         999    22
    6.5568   -2.2861   25.0650 C      0  0  0         999    23
    6.3041   -1.8019   26.3608 C      0  0  0         999    24
    6.5649   -0.4458   26.6432 C      0  0  0         999    25
    7.0429    0.4230   25.7238 N      0  0  0           1  1823
    7.2769   -0.0402   24.4729 C      0  0  0         999    27
    5.4194    1.9563   20.5280 H      0  0  0         999    28
    7.1952    2.2179   20.2369 H      0  0  0         999    29
    5.9110   -0.0501   21.7229 H      0  0  0         999    30
   10.9487    0.1036   21.2519 H      0  0  0         999    31
   15.2950   -2.2645   22.4009 H      0  0  0         999    32
   13.9580   -3.3859   22.1533 H      0  0  0         999    33
   14.0670   -2.4605   23.6493 H      0  0  0         999    34
   14.7032   -1.1127   20.2519 H      0  0  0         999    35
   13.3764   -2.2508   20.0287 H      0  0  0         999    36
   13.0621   -0.5170   20.0088 H      0  0  0         999    37
   14.8606    0.2066   22.3743 H      0  0  0         999    38
   13.6414   -0.0100   23.6280 H      0  0  0         999    39
   13.2204    0.7982   22.1197 H      0  0  0         999    40
    6.4408   -1.7229   22.1094 H      0  0  0         999    41
    5.8506   -4.0140   22.5208 H      0  0  0         999    42
    7.7111   -6.0247   23.4876 H      0  0  0         999    43
    7.3437   -5.3799   20.4922 H      0  0  0         999    44
    8.2313   -6.9079   21.0991 H      0  0  0         999    45
    5.3369   -5.9261   21.5191 H      0  0  0         999    46
    5.9820   -7.5198   22.2498 H      0  0  0         999    47
    6.3827   -3.2920   24.8207 H      0  0  0         999    48
    5.9271   -2.4396   27.1044 H      0  0  0         999    49
    6.3789   -0.0939   27.6149 H      0  0  0         999    50
    7.6414    0.6253   23.7477 H      0  0  0         999    51
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 31  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 16  1  0
 15 22  1  0
 15 41  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 21  1  0
 19 43  1  0
 20 21  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 27 51  1  0
M  END
>  <Name>  (55)
NIM-NMI-8bb27a2b-3
 
>  <G-TOT>  (55)
-46.03
 
>  <RESIDUE_1>  (55)
ASN(142)A
 
>  <RESIDUE_2>  (55)
GLU(166)A
 
>  <RESIDUE_3>  (55)
GLN(189)A
 
>  <original SMILES>  (55)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1
 
>  <ref_mols>  (55)
x0434_0
 
>  <ref_pdb>  (55)
x1093_0
 
$$$$
NAU-LAT-42d4957e-1
  THINK    52020    3D                        NAU-LAT-42D4957E-1(33)
 
 50 52                        999 V2000
    2.4378    3.7722   22.6189 C      0  0  0         999     1
    2.8977    3.1277   21.3501 C      0  0  0         999     2
    4.2554    3.1777   20.9866 C      0  0  0         999     3
    4.6878    2.5723   19.7920 C      0  0  0         999     4
    3.7636    1.9173   18.9607 C      0  0  0         999     5
    4.1965    1.3122   17.7667 O      0  0  0         999  1621
    5.5807    1.5423   17.6658 C      0  0  0         999     7
    6.3329    0.4386   18.3427 C      0  0  0         999     8
    6.6708   -0.5306   17.7064 O      0  0  0           1  1344
    6.6331    0.5276   19.6617 N      0  0  0         999    10
    7.3512   -0.5292   20.3029 C      0  0  0         999    11
    8.1851    0.0379   21.4455 C      0  2  0         999    12
    8.9341   -1.0827   22.1095 C      0  0  0         999    13
    8.1874   -2.2394   22.3910 C      0  0  0         999    14
    8.7928   -3.3242   23.0514 C      0  0  0         999    15
    7.8269   -4.8176   23.4129 S      0  0  0         999    16
    6.6728   -5.0066   22.2587 N      0  0  0           1  1309
    8.6966   -5.9531   23.3935 O      0  0  0         999    18
    7.2128   -4.6986   24.6975 O      0  0  0         999   312
   10.1440   -3.2513   23.4312 C      0  0  0         999    20
   10.8913   -2.0943   23.1499 C      0  0  0         999    21
   10.2869   -1.0104   22.4883 C      0  0  0         999    22
   11.1193    0.1585   22.1699 C      0  0  0         999    23
   10.3435    1.4268   21.7594 C      0  0  0         999    24
    9.0959    1.1523   20.8974 N      0  0  0           1  1621
    2.4038    1.8660   19.3239 C      0  0  0         999    26
    1.9720    2.4702   20.5180 C      0  0  0         999    27
    1.3734    3.6332   22.7310 H      0  0  0         999    28
    2.6610    4.8280   22.5849 H      0  0  0         999    29
    2.9512    3.3228   23.4558 H      0  0  0         999    30
    4.9470    3.6673   21.6069 H      0  0  0         999    31
    5.7013    2.6101   19.5220 H      0  0  0         999    32
    5.8620    1.5826   16.6245 H      0  0  0         999    33
    5.8236    2.4828   18.1391 H      0  0  0         999    34
    6.3603    1.3072   20.1698 H      0  0  0         999    35
    6.6516   -1.2523   20.6954 H      0  0  0         999    36
    8.0024   -1.0096   19.5871 H      0  0  0         999    37
    7.5141    0.4748   22.1715 H      0  0  0         999    38
    7.1764   -2.2953   22.1068 H      0  0  0         999    39
    6.1324   -5.8267   22.4455 H      0  0  0         999    40
    7.1110   -5.0937   21.3627 H      0  0  0         999    41
   10.5948   -4.0609   23.9234 H      0  0  0         999    42
   11.9006   -2.0387   23.4329 H      0  0  0         999    43
   11.8029   -0.1047   21.3766 H      0  0  0         999    44
   11.7037    0.3982   23.0454 H      0  0  0         999    45
   11.0073    2.0858   21.2185 H      0  0  0         999    46
   10.0254    1.9344   22.6594 H      0  0  0         999    47
    8.5643    1.9953   20.8141 H      0  0  0         999    48
    1.7134    1.3780   18.7011 H      0  0  0         999    49
    0.9585    2.4313   20.7890 H      0  0  0         999    50
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 27  2  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4 32  1  0
  5 26  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 12 38  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 39  1  0
 15 20  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 17 40  1  0
 17 41  1  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 50  1  0
M  END
>  <Name>  (56)
NAU-LAT-42d4957e-1
 
>  <G-TOT>  (56)
-45.848
 
>  <RESIDUE_1>  (56)
ASN(142)A
 
>  <RESIDUE_2>  (56)
SER(144)A
 
>  <RESIDUE_3>  (56)
GLU(166)A
 
>  <original SMILES>  (56)
Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1
 
>  <ref_mols>  (56)
x0195_0,x0387_0,x0395_0
 
>  <ref_pdb>  (56)
x1093_0
 
$$$$
MAR-UNI-c84db004-19
  THINK    52020    3D                        MAR-UNI-C84DB004-19(1)
 
 43 47                        999 V2000
    5.0649    7.7228   22.1119 C      0  0  0         999     1
    6.0034    6.6030   22.5419 C      0  1  0         999     2
    5.9174    6.3031   24.0633 C      0  0  0         999     3
    6.9182    5.2260   24.5077 C      0  0  0         999     4
    8.3083    5.3643   23.8643 C      0  0  0         999     5
    8.4029    5.6486   22.3746 C      0  1  0         999     6
    7.4351    6.7911   22.0049 O      0  0  0         999     7
    7.8173    4.2998   22.3608 C      0  0  0         999     8
    8.6883    3.1965   22.3926 C      0  0  0         999     9
   10.0805    3.3996   22.3895 O      0  0  0           1  1822
    8.1686    1.8895   22.4276 C      0  0  0         999    11
    9.1740    0.7672   22.4614 C      0  0  0         999    12
   10.3691    0.9435   22.4668 O      0  0  0         999    13
    8.5360   -0.5958   22.4876 C      0  0  0         999    14
    9.4089   -1.6978   22.5118 C      0  0  0         999    15
   10.8008   -1.4922   22.5106 O      0  0  0         999    16
    8.8914   -3.0059   22.5371 C      0  0  0         999    17
    7.5008   -3.2131   22.5383 C      0  0  0         999    18
    6.9839   -4.5214   22.5636 O      0  0  0           1  1309
    6.6261   -2.1104   22.5141 C      0  0  0         999    20
    7.1436   -0.8022   22.4898 C      0  0  0         999    21
    6.1994    0.3273   22.4660 C      0  0  0         999    22
    5.0016    0.1710   22.4742 O      0  0  0         999    23
    6.8361    1.6920   22.4307 C      0  0  0         999    24
    5.9048    2.7887   22.3990 C      0  0  0         999    25
    6.4245    4.0958   22.3650 C      0  0  0         999    26
    5.4126    5.2028   22.2839 O      0  0  0           3  1628
    5.1589    7.8956   21.0500 H      0  0  0         999    28
    5.3180    8.6269   22.6457 H      0  0  0         999    29
    4.0468    7.4447   22.3409 H      0  0  0         999    30
    4.9163    5.9775   24.3041 H      0  0  0         999    31
    6.1249    7.2129   24.6070 H      0  0  0         999    32
    7.0222    5.2640   25.5820 H      0  0  0         999    33
    6.5163    4.2598   24.2407 H      0  0  0         999    34
    8.8761    4.4712   24.0795 H      0  0  0         999    35
    8.8058    6.1791   24.3693 H      0  0  0         999    36
    9.3983    5.7100   21.9601 H      0  0  0         999    37
   10.4914    2.5324   22.4140 H      0  0  0         999    38
   11.2132   -2.3589   22.5290 H      0  0  0         999    39
    9.5443   -3.8281   22.5551 H      0  0  0         999    40
    6.0269   -4.4459   22.5600 H      0  0  0         999    41
    5.5875   -2.2642   22.5143 H      0  0  0         999    42
    4.8687    2.6186   22.4011 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  1  0
  2 27  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  1  0
  6  8  1  0
  6 37  1  0
  8  9  1  0
  8 26  2  0
  9 11  2  0
  9 10  1  0
 10 38  1  0
 11 12  1  0
 11 24  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 21  2  0
 15 17  2  0
 15 16  1  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 18 20  2  0
 18 19  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 24 25  2  0
 25 26  1  0
 25 43  1  0
 26 27  1  0
M  END
>  <Name>  (57)
MAR-UNI-c84db004-19
 
>  <G-TOT>  (57)
-45.724
 
>  <RESIDUE_1>  (57)
ASN(142)A
 
>  <RESIDUE_2>  (57)
GLU(166)A
 
>  <RESIDUE_3>  (57)
GLN(189)A
 
>  <original SMILES>  (57)
CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
 
>  <ref_mols>  (57)
x0072_0
 
>  <ref_pdb>  (57)
x1093_0
 
$$$$
CHA-MCP-85291e1d-3
  THINK    52020    3D                        CHA-MCP-85291E1D-3(1)
 
 46 47                        999 V2000
   12.1762    7.2325   24.9223 C      0  0  0         999     1
   13.2691    7.0888   24.0465 O      0  0  0         999     2
   13.0140    5.9574   23.2500 C      0  0  0         999     3
   13.9420    5.5632   22.2675 C      0  0  0         999     4
   13.6865    4.4319   21.4695 C      0  0  0         999     5
   12.5039    3.6941   21.6534 C      0  0  0         999     6
   11.5738    4.0891   22.6368 C      0  0  0         999     7
   10.3697    3.3389   22.8258 N      0  0  0           1  1624
   10.1243    2.2493   22.0591 C      0  0  0         999     9
   10.9227    1.9107   21.2163 O      0  0  0         999    10
    8.8647    1.4644   22.2563 C      0  0  0         999    11
    9.0969    0.3864   23.2707 C      0  0  0         999    12
   10.0290    0.5840   24.3069 C      0  0  0         999    13
   10.2489   -0.4284   25.2601 C      0  0  0         999    14
    9.5369   -1.6390   25.1781 C      0  0  0         999    15
    8.6030   -1.8373   24.1417 C      0  0  0         999    16
    7.8457   -3.1260   24.0530 C      0  0  0         999    17
    7.5205   -3.4293   22.5952 C      0  0  0         999    18
    6.7990   -4.6623   22.5016 N      0  0  0           1  1309
    5.9109   -4.8430   21.4928 C      0  0  0         999    20
    5.7328   -3.9662   20.6800 O      0  0  0           1  1335
    5.1502   -6.1293   21.3860 C      0  0  0         999    22
    8.3831   -0.8247   23.1890 C      0  0  0         999    23
   11.8296    5.2185   23.4352 C      0  0  0         999    24
   12.3240    8.0930   25.5592 H      0  0  0         999    25
   11.2707    7.3653   24.3470 H      0  0  0         999    26
   12.0870    6.3456   25.5332 H      0  0  0         999    27
   14.8260    6.1134   22.1293 H      0  0  0         999    28
   14.3804    4.1386   20.7365 H      0  0  0         999    29
   12.3137    2.8503   21.0578 H      0  0  0         999    30
    9.7295    3.6118   23.5026 H      0  0  0         999    31
    8.5697    1.0167   21.3179 H      0  0  0         999    32
    8.0803    2.1221   22.6038 H      0  0  0         999    33
   10.5614    1.4868   24.3685 H      0  0  0         999    34
   10.9453   -0.2802   26.0329 H      0  0  0         999    35
    9.7012   -2.3942   25.8897 H      0  0  0         999    36
    6.9269   -3.0417   24.6156 H      0  0  0         999    37
    8.4470   -3.9259   24.4624 H      0  0  0         999    38
    6.9178   -2.6305   22.1885 H      0  0  0         999    39
    8.4389   -3.5089   22.0318 H      0  0  0         999    40
    6.9444   -5.3643   23.1566 H      0  0  0         999    41
    4.4946   -6.0937   20.5272 H      0  0  0         999    42
    4.5627   -6.2745   22.2805 H      0  0  0         999    43
    5.8450   -6.9500   21.2740 H      0  0  0         999    44
    7.6855   -0.9722   22.4164 H      0  0  0         999    45
   11.1369    5.5109   24.1692 H      0  0  0         999    46
  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 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 23  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 23  1  0
 17 18  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 20 22  1  0
 20 21  2  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END
>  <Name>  (58)
CHA-MCP-85291e1d-3
 
>  <G-TOT>  (58)
-45.695
 
>  <RESIDUE_1>  (58)
ASN(142)A
 
>  <RESIDUE_2>  (58)
GLY(143)A
 
>  <RESIDUE_3>  (58)
GLU(166)A
 
>  <original SMILES>  (58)
COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1
 
>  <ref_mols>  (58)
x0104_0,x0107_0
 
>  <ref_pdb>  (58)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-2
  THINK    52020    3D                        BEN-VAN-D2B455E2-2(29)
 
 52 54                        999 V2000
    5.4624   -7.0706   23.3496 C      0  0  0         999     1
    6.1839   -7.0037   22.2260 C      0  0  0         999     2
    6.9556   -5.7615   21.9051 C      0  0  0         999     3
    7.5964   -5.6955   20.8830 O      0  0  0           1   312
    6.9358   -4.7111   22.7611 N      0  0  0           1  1309
    7.6344   -3.5870   22.4707 C      0  0  0         999     6
    8.2764   -3.5161   21.4498 O      0  0  0         999  1621
    7.6046   -2.4332   23.4243 C      0  1  0         999     8
    6.2648   -2.4284   24.1898 C      0  0  0         999     9
    5.6902   -0.9970   24.1292 C      0  0  0         999    10
    6.6360   -0.1528   23.2480 C      0  0  0         999    11
    7.6788   -1.1091   22.6370 C      0  2  0         999    12
    9.0465   -0.5170   22.7789 C      0  0  0         999    13
   10.1984   -1.2518   22.9289 C      0  0  0         999    14
   11.5551   -0.2707   23.0598 S      0  0  0         999    15
   10.6722    1.1512   22.9239 C      0  0  0         999    16
    9.3269    0.9078   22.7761 C      0  0  0         999    17
    8.3324    1.9261   22.6371 N      0  0  0         999    18
    8.7165    3.3035   22.6457 C      0  0  0         999    19
    7.7576    4.3236   22.5158 C      0  0  0         999    20
    6.3075    3.9888   22.3521 C      0  0  0         999    21
    5.0970    3.7092   22.2154 N      0  0  0         999  1335
    8.1844    5.6672   22.5423 C      0  0  0         999    23
    9.4807    6.0284   22.6804 N      0  0  0         999    24
   10.4061    5.0457   22.7948 C      0  0  0         999    25
   11.7826    5.4091   22.9321 N      0  0  0           3  1624
   12.7824    4.3931   23.0466 C      0  0  0         999    27
   14.0933    4.8950   22.4553 C      0  0  0         999    28
   10.0629    3.6780   22.7838 C      0  0  0         999    29
   11.0432    2.7145   22.9076 F      0  0  0         999    30
    4.9209   -7.9417   23.5749 H      0  0  0         999    31
    5.4369   -6.2521   24.0071 H      0  0  0         999    32
    6.2095   -7.8222   21.5689 H      0  0  0         999    33
    6.4213   -4.7640   23.5819 H      0  0  0         999    34
    8.4298   -2.5014   24.1177 H      0  0  0         999    35
    6.4359   -2.7057   25.2194 H      0  0  0         999    36
    5.5757   -3.1220   23.7307 H      0  0  0         999    37
    4.7062   -1.0208   23.6842 H      0  0  0         999    38
    5.6369   -0.5773   25.1229 H      0  0  0         999    39
    6.0701    0.3181   22.4576 H      0  0  0         999    40
    7.1290    0.5980   23.8480 H      0  0  0         999    41
    7.4560   -1.2838   21.5948 H      0  0  0         999    42
   10.2266   -2.3012   22.9577 H      0  0  0         999    43
   11.0967    2.1115   22.9488 H      0  0  0         999    44
    7.3983    1.6828   22.5375 H      0  0  0         999    45
    7.4615    6.4233   22.4509 H      0  0  0         999    46
   12.0380    6.3449   22.9480 H      0  0  0         999    47
   12.9288    4.1497   24.0888 H      0  0  0         999    48
   12.4614    3.5106   22.5127 H      0  0  0         999    49
   14.8527    4.1313   22.5391 H      0  0  0         999    50
   14.4125    5.7776   22.9898 H      0  0  0         999    51
   13.9458    5.1407   21.4142 H      0  0  0         999    52
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 34  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 11 41  1  0
 12 13  1  0
 12 42  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 43  1  0
 15 16  1  0
 16 17  2  0
 16 44  1  0
 17 18  1  0
 18 19  1  0
 18 45  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 20 23  1  0
 21 22  3  0
 23 24  2  0
 23 46  1  0
 24 25  1  0
 25 29  2  0
 25 26  1  0
 26 27  1  0
 26 47  1  0
 27 28  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 30  1  0
M  END
>  <Name>  (59)
BEN-VAN-d2b455e2-2
 
>  <G-TOT>  (59)
-45.694
 
>  <RESIDUE_1>  (59)
HIS(41)A
 
>  <RESIDUE_2>  (59)
ASN(142)A
 
>  <RESIDUE_3>  (59)
GLU(166)A
 
>  <original SMILES>  (59)
C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F
 
>  <ref_mols>  (59)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (59)
x1093_0
 
$$$$
CHR-SOS-e960e883-5
  THINK    52020    3D                        CHR-SOS-E960E883-5(25)
 
 49 51                        999 V2000
    9.9988    5.8421   22.9571 C      0  0  0         999     1
   11.3049    5.3054   22.4601 C      0  0  0         999     2
   12.3575    6.1698   22.1117 C      0  0  0         999     3
   13.5729    5.6160   21.6605 C      0  0  0         999     4
   13.7779    4.2845   21.5375 N      0  0  0         999     5
   12.7604    3.4516   21.8629 C      0  0  0         999     6
   11.5156    3.9233   22.3277 C      0  0  0         999     7
   10.4751    3.0009   22.6619 N      0  0  0           1  1624
   10.6817    1.6686   22.5269 C      0  0  0         999     9
   11.7448    1.2599   22.1242 O      0  0  0         999  1823
    9.5925    0.7030   22.8767 C      0  0  0         999    11
   10.2032   -0.5928   23.3939 C      0  0  0         999    12
    9.1232   -1.5521   23.7870 C      0  0  0         999    13
    8.5887   -1.5144   25.0868 C      0  0  0         999    14
    7.5743   -2.4161   25.4579 C      0  0  0         999    15
    7.0937   -3.3561   24.5293 C      0  0  0         999    16
    7.6283   -3.3945   23.2276 C      0  0  0         999    17
    7.0099   -4.6083   22.0282 S      0  0  0         999    18
    6.4689   -5.9342   22.8338 N      0  0  0           1  1309
    5.9260   -4.0315   21.2950 O      0  0  0         999   312
    8.0588   -4.9808   21.1304 O      0  0  0           1   312
    8.6419   -2.4922   22.8563 C      0  0  0         999    22
   11.1125   -0.2902   24.6028 C      0  0  0         999    23
   12.4579   -1.0115   24.3753 C      0  0  0         999    24
   12.3993   -1.6775   22.9839 C      0  0  0         999    25
   11.0968   -1.2155   22.3024 C      0  0  0         999    26
    9.3276    5.0228   23.1685 H      0  0  0         999    27
    9.5616    6.4783   22.2018 H      0  0  0         999    28
   10.1640    6.4140   23.8583 H      0  0  0         999    29
   12.2403    7.2106   22.1864 H      0  0  0         999    30
   14.3561    6.2681   21.4078 H      0  0  0         999    31
   12.9041    2.4161   21.7654 H      0  0  0         999    32
    9.6215    3.3291   22.9852 H      0  0  0         999    33
    8.9637    1.1336   23.6419 H      0  0  0         999    34
    8.9995    0.4958   21.9982 H      0  0  0         999    35
    8.9468   -0.8129   25.7812 H      0  0  0         999    36
    7.1760   -2.3870   26.4289 H      0  0  0         999    37
    6.3368   -4.0289   24.8066 H      0  0  0         999    38
    6.1248   -6.6121   22.1843 H      0  0  0         999    39
    5.7327   -5.6669   23.4555 H      0  0  0         999    40
    9.0395   -2.5201   21.8848 H      0  0  0         999    41
   10.6505   -0.6636   25.5048 H      0  0  0         999    42
   11.2743    0.7745   24.6851 H      0  0  0         999    43
   13.2626   -0.2915   24.3981 H      0  0  0         999    44
   12.6098   -1.7607   25.1382 H      0  0  0         999    45
   13.2476   -1.3606   22.3952 H      0  0  0         999    46
   12.4016   -2.7525   23.0876 H      0  0  0         999    47
   10.5952   -2.0665   21.8658 H      0  0  0         999    48
   11.3164   -0.4829   21.5399 H      0  0  0         999    49
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 30  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 23  1  0
 12 26  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 16 17  2  0
 16 38  1  0
 17 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 23 43  1  0
 24 25  1  0
 24 44  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
>  <Name>  (60)
CHR-SOS-e960e883-5
 
>  <G-TOT>  (60)
-45.65
 
>  <RESIDUE_1>  (60)
HIS(41)A
 
>  <RESIDUE_2>  (60)
ASN(142)A
 
>  <RESIDUE_3>  (60)
GLU(166)A
 
>  <original SMILES>  (60)
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1
 
>  <ref_mols>  (60)
x0678_0,x0946_0
 
>  <ref_pdb>  (60)
x1093_0
 
$$$$
TAM-UNI-c140e31a-14
  THINK    52020    3D                        TAM-UNI-C140E31A-14(1)
 
 45 47                        999 V2000
    8.6556   -6.7362   25.7115 N      0  0  0           1   331
    7.6430   -5.4452   25.6291 S      0  0  0         999     2
    6.5090   -5.7898   24.8288 O      0  0  0         999     3
    7.2157   -5.0792   26.9438 O      0  0  0         999     4
    8.5147   -4.0536   24.8557 C      0  0  0         999     5
    9.5164   -4.2954   23.8991 C      0  0  0         999     6
   10.1929   -3.2172   23.2996 C      0  0  0         999     7
    9.8682   -1.8964   23.6564 C      0  0  0         999     8
   10.5093   -0.8109   22.8329 N      0  0  0         999     9
   10.6496   -0.8638   21.4107 C      0  0  0         999    10
    9.4400   -0.2573   20.7708 C      0  0  0         999    11
    8.8409    0.6209   21.3447 O      0  0  0           1  1621
    9.0202   -0.6898   19.5572 N      0  0  0         999    13
    7.8640   -0.1064   18.9508 C      0  0  0         999    14
    7.1605    0.9170   19.6068 C      0  0  0         999    15
    6.0258    1.4505   18.9710 C      0  0  0         999    16
    5.6535    0.9478   17.7073 C      0  0  0         999    17
    6.3336   -0.0347   17.0732 N      0  0  0           1  1344
    7.4209   -0.5561   17.6901 C      0  0  0         999    19
   10.9827    0.3305   23.6786 C      0  0  0         999    20
    9.9264    1.3810   23.8013 C      0  0  0         999    21
    8.5742    0.7671   24.0398 C      0  0  0         999    22
    8.6531   -0.3003   25.1248 C      0  0  0         999    23
    8.9147   -1.6655   24.5670 C      0  0  0         999    24
    8.1883   -2.7319   25.2127 C      0  0  0         999    25
    8.1877   -7.5113   26.1360 H      0  0  0         999    26
    8.9461   -6.9893   24.7887 H      0  0  0         999    27
    9.7598   -5.2813   23.6319 H      0  0  0         999    28
   10.9408   -3.3989   22.5855 H      0  0  0         999    29
   11.5282   -0.3096   21.1155 H      0  0  0         999    30
   10.7481   -1.8922   21.0956 H      0  0  0         999    31
    9.5040   -1.3951   19.0997 H      0  0  0         999    32
    7.4729    1.2732   20.5439 H      0  0  0         999    33
    5.4648    2.2104   19.4295 H      0  0  0         999    34
    4.8083    1.3555   17.2365 H      0  0  0         999    35
    7.9537   -1.3241   17.2117 H      0  0  0         999    36
   11.8657    0.7631   23.2320 H      0  0  0         999    37
   11.2298   -0.0383   24.6632 H      0  0  0         999    38
   10.1702    2.0369   24.6240 H      0  0  0         999    39
    9.8953    1.9574   22.8885 H      0  0  0         999    40
    7.8814    1.5370   24.3460 H      0  0  0         999    41
    8.2222    0.3165   23.1236 H      0  0  0         999    42
    7.7243   -0.3148   25.6759 H      0  0  0         999    43
    9.4536   -0.0450   25.8035 H      0  0  0         999    44
    7.4428   -2.5289   25.9236 H      0  0  0         999    45
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8 24  2  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 33  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  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
 24 25  1  0
 25 45  1  0
M  END
>  <Name>  (61)
TAM-UNI-c140e31a-14
 
>  <G-TOT>  (61)
-45.643
 
>  <RESIDUE_1>  (61)
CYS(44)A
 
>  <RESIDUE_2>  (61)
SER(144)A
 
>  <RESIDUE_3>  (61)
GLU(166)A
 
>  <original SMILES>  (61)
NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1
 
>  <ref_mols>  (61)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (61)
x1093_0
 
$$$$
CON-WAB-0566ad60-1
  THINK    52020    3D                        CON-WAB-0566AD60-1(1)
 
 60 63                        999 V2000
    7.9488   -6.0770   21.4681 O      0  0  0           1   312
    8.2242   -5.2114   22.2647 C      0  0  0         999     2
    8.1246   -5.3947   23.7905 C      0  0  0         999     3
    7.4800   -4.2033   24.5273 C      0  0  0         999     4
    8.0582   -2.9248   24.0909 N      0  0  0         999     5
    7.3702   -1.8442   24.7711 C      0  0  0         999     6
    7.9393   -0.5267   24.3452 C      0  0  0         999     7
    9.2895   -0.4346   23.9636 C      0  0  0         999     8
    9.8259    0.8035   23.5639 C      0  0  0         999     9
    9.0124    1.9501   23.5452 C      0  0  0         999    10
    9.6608    3.2169   23.0569 C      0  0  0         999    11
    8.8405    4.4845   23.3724 C      0  0  0         999    12
    9.3490    5.5356   23.6819 O      0  0  0         999    13
    7.3156    4.2933   23.2578 C      0  0  0         999    14
    6.7831    3.0353   23.9723 C      0  2  0         999    15
    5.4494    2.6391   23.3519 C      0  0  0         999    16
    5.6292    2.3456   21.8950 C      0  0  0         999    17
    5.5066    3.2366   21.0881 O      0  0  0           3  1628
    5.9275    1.0890   21.4839 N      0  0  0         999    19
    6.0981    0.8142   20.0911 C      0  2  0         999    20
    5.6880   -0.6247   19.8035 C      0  0  0         999    21
    5.8299   -0.9194   18.3162 C      0  0  0         999    22
    4.9388    0.0185   17.5122 C      0  0  0         999    23
    5.3387    1.4654   17.7694 C      0  0  0         999    24
    5.7176    2.2404   16.9237 O      0  0  0           1  1344
    5.1909    1.7913   19.2501 C      0  0  0         999    26
    7.7199    1.8629   23.9099 C      0  0  0         999    27
    7.1238    0.6208   24.3258 C      0  0  0         999    28
    8.0309   -2.6681   22.6460 C      0  0  0         999    29
    8.7107   -3.8094   21.8627 C      0  0  0         999    30
    7.5554   -6.2881   24.0008 H      0  0  0         999    31
    9.1231   -5.5316   24.1792 H      0  0  0         999    32
    7.6313   -4.3181   25.5906 H      0  0  0         999    33
    6.4193   -4.1965   24.3225 H      0  0  0         999    34
    6.3189   -1.8771   24.5237 H      0  0  0         999    35
    7.4905   -1.9586   25.8385 H      0  0  0         999    36
    9.8983   -1.2902   23.9772 H      0  0  0         999    37
   10.8344    0.8709   23.2792 H      0  0  0         999    38
    9.8091    3.1487   21.9891 H      0  0  0         999    39
   10.6273    3.3095   23.5302 H      0  0  0         999    40
    6.8207    5.1638   23.6630 H      0  0  0         999    41
    7.0626    4.2188   22.2105 H      0  0  0         999    42
    6.6148    3.2803   25.0108 H      0  0  0         999    43
    5.0699    1.7593   23.8505 H      0  0  0         999    44
    4.7449    3.4496   23.4696 H      0  0  0         999    45
    6.0252    0.3761   22.1347 H      0  0  0         999    46
    7.1335    0.9568   19.8182 H      0  0  0         999    47
    6.3222   -1.2961   20.3640 H      0  0  0         999    48
    4.6600   -0.7704   20.1014 H      0  0  0         999    49
    5.5392   -1.9422   18.1244 H      0  0  0         999    50
    6.8588   -0.7781   18.0193 H      0  0  0         999    51
    5.0453   -0.2009   16.4597 H      0  0  0         999    52
    3.9094   -0.1265   17.8055 H      0  0  0         999    53
    5.5010    2.8107   19.4261 H      0  0  0         999    54
    4.1587    1.6711   19.5453 H      0  0  0         999    55
    6.1127    0.5718   24.6057 H      0  0  0         999    56
    8.5436   -1.7399   22.4395 H      0  0  0         999    57
    7.0039   -2.5823   22.3228 H      0  0  0         999    58
    8.5353   -3.6648   20.8067 H      0  0  0         999    59
    9.7748   -3.7559   22.0403 H      0  0  0         999    60
  1  2  2  0
  2  3  1  0
  2 30  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 29  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  1  0
  7 28  2  0
  8  9  2  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 27  2  0
 11 12  1  0
 11 39  1  0
 11 40  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 41  1  0
 14 42  1  0
 15 16  1  0
 15 27  1  0
 15 43  1  0
 16 17  1  0
 16 44  1  0
 16 45  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 46  1  0
 20 21  1  0
 20 26  1  0
 20 47  1  0
 21 22  1  0
 21 48  1  0
 21 49  1  0
 22 23  1  0
 22 50  1  0
 22 51  1  0
 23 24  1  0
 23 52  1  0
 23 53  1  0
 24 26  1  0
 24 25  2  0
 26 54  1  0
 26 55  1  0
 27 28  1  0
 28 56  1  0
 29 30  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END
>  <Name>  (62)
CON-WAB-0566ad60-1
 
>  <G-TOT>  (62)
-45.602
 
>  <RESIDUE_1>  (62)
HIS(41)A
 
>  <RESIDUE_2>  (62)
SER(144)A
 
>  <RESIDUE_3>  (62)
GLU(166)A
 
>  <original SMILES>  (62)
O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCC(=O)C2)CC(=O)C3)CC1
 
>  <ref_mols>  (62)
x0387_0,x0678_0
 
>  <ref_pdb>  (62)
x1093_0
 
$$$$
TRY-UNI-bbd40bb4-6
  THINK    52020    3D                        TRY-UNI-BBD40BB4-6(18)
 
 36 38                        999 V2000
   11.3911    5.4271   23.9851 C      0  0  0         999     1
   10.1724    5.5558   23.1253 C      0  0  0         999     2
    9.6994    6.8173   22.7237 C      0  0  0         999     3
    8.5547    6.8863   21.9036 C      0  0  0         999     4
    7.8780    5.7921   21.4853 N      0  0  0         999     5
    8.3273    4.5768   21.8808 C      0  0  0         999     6
    9.4673    4.4199   22.6955 C      0  0  0         999     7
    9.9023    3.1134   23.0815 N      0  0  0           1  1624
    9.2287    2.0199   22.6495 C      0  0  0         999     9
    8.2799    2.1470   21.9127 O      0  0  0         999    10
    9.6193    0.7839   23.0441 N      0  0  0         999    11
    8.9096   -0.3702   22.5867 C      0  0  0         999    12
    7.5896   -0.3126   21.5506 S      0  0  0         999    13
    7.3919   -1.9803   21.5365 C      0  0  0         999    14
    6.3896   -2.6486   20.8096 O      0  0  0           1  1335
    5.6476   -1.6579   20.1404 C      0  1  0         999    16
    5.0806   -2.2085   18.8059 C      0  0  0         999    17
    5.9611   -1.1506   18.0906 C      0  0  0         999    18
    6.1071   -0.8012   16.9435 O      0  0  0           1  1344
    6.5519   -0.7420   19.3912 N      0  0  0         999  1309
    8.3265   -2.6142   22.3201 C      0  0  0         999    21
    9.2263   -1.6602   22.9429 C      0  0  0         999    22
   11.5876    4.3834   24.1810 H      0  0  0         999    23
   11.2268    5.9428   24.9198 H      0  0  0         999    24
   12.2381    5.8639   23.4769 H      0  0  0         999    25
   10.1903    7.6936   23.0295 H      0  0  0         999    26
    8.2111    7.8319   21.6031 H      0  0  0         999    27
    7.8071    3.7197   21.5689 H      0  0  0         999    28
   10.6796    3.0100   23.6525 H      0  0  0         999    29
   10.3804    0.6819   23.6368 H      0  0  0         999    30
    4.9189   -1.1550   20.7589 H      0  0  0         999    31
    4.0331   -1.9658   18.7058 H      0  0  0         999    32
    5.3346   -3.2359   18.5905 H      0  0  0         999    33
    7.2517   -0.1223   19.6504 H      0  0  0         999    34
    8.3824   -3.6544   22.4514 H      0  0  0         999    35
   10.0169   -1.9215   23.5826 H      0  0  0         999    36
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 30  1  0
 12 22  2  0
 12 13  1  0
 13 14  1  0
 14 21  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 20  1  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 17 33  1  0
 18 19  2  0
 18 20  1  0
 20 34  1  0
 21 22  1  0
 21 35  1  0
 22 36  1  0
M  END
>  <Name>  (63)
TRY-UNI-bbd40bb4-6
 
>  <G-TOT>  (63)
-45.364
 
>  <RESIDUE_1>  (63)
GLY(143)A
 
>  <RESIDUE_2>  (63)
SER(144)A
 
>  <RESIDUE_3>  (63)
GLU(166)A
 
>  <original SMILES>  (63)
Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1
 
>  <ref_mols>  (63)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (63)
x1093_0
 
$$$$
CHR-SOS-54d5cf3e-3
  THINK    52020    3D                        CHR-SOS-54D5CF3E-3(1)
 
 51 53                        999 V2000
    8.7568    1.2089   20.4054 O      0  0  0           1  1621
    8.3855    0.4189   21.2404 C      0  0  0         999     2
    7.4625   -0.5204   20.9212 N      0  0  0         999     3
    6.9280   -0.5764   19.5960 C      0  0  0         999     4
    5.9718   -1.5483   19.2595 C      0  0  0         999     5
    5.4833   -1.5649   17.9413 C      0  0  0         999     6
    5.9609   -0.6054   17.0256 C      0  0  0         999     7
    6.8784    0.3342   17.3507 N      0  0  0           1  1344
    7.3573    0.3439   18.6178 C      0  0  0         999     9
    8.9450    0.4775   22.6276 C      0  0  0         999    10
    7.9094   -0.0349   23.6199 C      0  0  0         999    11
    7.5592   -1.4529   23.2918 C      0  0  0         999    12
    7.2756   -2.6009   23.0262 C      0  0  0         999    13
    6.9254   -4.0189   22.6981 C      0  1  0         999    14
    8.2083   -4.8656   22.7011 C      0  0  0         999    15
    8.0103   -6.2521   22.0614 C      0  0  0         999    16
    7.2013   -6.2303   20.7489 C      0  0  0         999    17
    5.9781   -5.4281   20.8846 N      0  0  0           1  1309
    6.1630   -4.0514   21.3582 C      0  0  0         999    19
    8.4804    0.0364   25.0301 C      0  0  0         999    20
    7.4416   -0.4391   26.0372 C      0  0  0         999    21
    6.2012    0.4412   25.9611 C      0  0  0         999    22
    5.6006    0.3753   24.5632 C      0  0  0         999    23
    6.6154    0.8614   23.5368 C      0  0  0         999    24
    7.1643   -1.1549   21.5916 H      0  0  0         999    25
    5.6320   -2.2417   19.9710 H      0  0  0         999    26
    4.7743   -2.2800   17.6439 H      0  0  0         999    27
    5.5868   -0.6206   16.0446 H      0  0  0         999    28
    8.0750    1.0635   18.8813 H      0  0  0         999    29
    9.8305   -0.1383   22.6835 H      0  0  0         999    30
    9.2009    1.4985   22.8696 H      0  0  0         999    31
    6.2699   -4.3936   23.4704 H      0  0  0         999    32
    8.5471   -4.9908   23.7189 H      0  0  0         999    33
    8.9703   -4.3372   22.1476 H      0  0  0         999    34
    8.9777   -6.6928   21.8709 H      0  0  0         999    35
    7.4878   -6.8786   22.7692 H      0  0  0         999    36
    6.9356   -7.2413   20.4778 H      0  0  0         999    37
    7.8136   -5.8067   19.9666 H      0  0  0         999    38
    5.5078   -5.4054   20.0024 H      0  0  0         999    39
    5.1968   -3.5862   21.4867 H      0  0  0         999    40
    6.7247   -3.4979   20.6203 H      0  0  0         999    41
    9.3557   -0.5929   25.0942 H      0  0  0         999    42
    8.7555    1.0566   25.2539 H      0  0  0         999    43
    7.8576   -0.3866   27.0325 H      0  0  0         999    44
    7.1699   -1.4607   25.8161 H      0  0  0         999    45
    5.4729    0.0967   26.6804 H      0  0  0         999    46
    6.4722    1.4621   26.1866 H      0  0  0         999    47
    4.7212    1.0008   24.5213 H      0  0  0         999    48
    5.3254   -0.6448   24.3394 H      0  0  0         999    49
    6.1895    0.7864   22.5472 H      0  0  0         999    50
    6.8738    1.8896   23.7425 H      0  0  0         999    51
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 15 34  1  0
 16 17  1  0
 16 35  1  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END
>  <Name>  (64)
CHR-SOS-54d5cf3e-3
 
>  <G-TOT>  (64)
-45.204
 
>  <RESIDUE_1>  (64)
ASN(142)A
 
>  <RESIDUE_2>  (64)
SER(144)A
 
>  <RESIDUE_3>  (64)
GLU(166)A
 
>  <original SMILES>  (64)
O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (64)
x0678_0,x0946_0
 
>  <ref_pdb>  (64)
x1093_0
 
$$$$
ROB-UNI-b2e39629-8
  THINK    52020    3D                        ROB-UNI-B2E39629-8(2)
 
 49 50                        999 V2000
    8.6130    2.8382   23.5204 C      0  0  0         999     1
    9.2374    1.4543   23.6407 C      0  0  0         999     2
   10.5542    1.4829   23.0840 N      0  0  0         999     3
   11.3943    2.5996   23.0624 C      0  0  0         999     4
   12.5795    2.2241   22.4293 C      0  0  0         999     5
   13.7666    3.1009   22.1777 C      0  0  0         999     6
   13.8516    4.1506   23.2778 C      0  0  0         999     7
   12.6643    4.9478   23.2863 N      0  0  0           3  1822
   12.2306    5.4873   24.4514 C      0  0  0         999     9
   12.8451    5.2932   25.4729 O      0  0  0         999  1344
   10.9890    6.3238   24.4722 C      0  0  0         999    11
   12.4514    0.8395   22.0633 C      0  0  0         999    12
   13.3268   -0.0487   21.4134 C      0  0  0         999    13
   12.9353   -1.3800   21.1812 C      0  0  0         999    14
   13.8687   -2.3241   20.4890 C      0  0  0         999    15
   14.6480   -3.1123   19.9111 N      0  0  0           1   309
   11.6685   -1.8243   21.5988 C      0  0  0         999    17
   10.7915   -0.9360   22.2495 C      0  0  0         999    18
    9.4419   -1.4075   22.6934 C      0  1  0         999    19
    9.5020   -2.8929   23.0258 C      0  0  0         999    20
    8.4948   -1.1940   21.6435 N      0  0  0         999  1822
    8.6740   -0.1618   20.7836 C      0  0  0         999    22
    9.6277    0.5690   20.9080 O      0  0  0           1  1621
    7.6899    0.0724   19.6802 C      0  0  0         999    24
   11.1831    0.3951   22.4824 C      0  0  0         999    25
    7.6169    2.8312   23.9381 H      0  0  0         999    26
    9.2205    3.5528   24.0560 H      0  0  0         999    27
    8.5632    3.1197   22.4794 H      0  0  0         999    28
    9.2936    1.1746   24.6824 H      0  0  0         999    29
    8.6333    0.7368   23.1055 H      0  0  0         999    30
   11.1739    3.5491   23.4521 H      0  0  0         999    31
   14.6647    2.5005   22.1835 H      0  0  0         999    32
   13.6618    3.5875   21.2192 H      0  0  0         999    33
   14.7079    4.7850   23.1024 H      0  0  0         999    34
   13.9601    3.6595   24.2338 H      0  0  0         999    35
   12.1733    5.1014   22.4639 H      0  0  0         999    36
   10.7985    6.6661   25.4785 H      0  0  0         999    37
   11.1200    7.1762   23.8222 H      0  0  0         999    38
   10.1521    5.7341   24.1281 H      0  0  0         999    39
   14.2731    0.2822   21.1012 H      0  0  0         999    40
   11.3768   -2.8182   21.4252 H      0  0  0         999    41
    9.1382   -0.8549   23.5702 H      0  0  0         999    42
    8.5306   -3.2391   23.3469 H      0  0  0         999    43
    9.8064   -3.4444   22.1485 H      0  0  0         999    44
   10.2195   -3.0544   23.8169 H      0  0  0         999    45
    7.7304   -1.7833   21.5472 H      0  0  0         999    46
    7.9924    0.9316   19.1001 H      0  0  0         999    47
    7.6545   -0.7975   19.0408 H      0  0  0         999    48
    6.7114    0.2489   20.1021 H      0  0  0         999    49
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  2 30  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  9 11  1  0
  9 10  2  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 13  2  0
 12 25  1  0
 13 14  1  0
 13 40  1  0
 14 15  1  0
 14 17  2  0
 15 16  3  0
 17 18  1  0
 17 41  1  0
 18 19  1  0
 18 25  2  0
 19 20  1  0
 19 21  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 22  1  0
 21 46  1  0
 22 24  1  0
 22 23  2  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
M  END
>  <Name>  (65)
ROB-UNI-b2e39629-8
 
>  <G-TOT>  (65)
-45.2
 
>  <RESIDUE_1>  (65)
HIS(41)A
 
>  <RESIDUE_2>  (65)
GLU(166)A
 
>  <RESIDUE_3>  (65)
GLN(189)A
 
>  <original SMILES>  (65)
CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21
 
>  <ref_mols>  (65)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (65)
x1093_0
 
$$$$
JAN-GHE-76def03c-3
  THINK    52020    3D                        JAN-GHE-76DEF03C-3(1)
 
 55 57                        999 V2000
    6.4891   -0.0268   27.7646 C      0  0  0         999     1
    6.6771    0.6313   26.5352 O      0  0  0           1  1823
    6.5315   -0.3356   25.5242 C      0  0  0         999     3
    6.2548   -1.6711   25.8634 C      0  0  0         999     4
    6.1098   -2.6389   24.8539 C      0  0  0         999     5
    6.2410   -2.2713   23.5039 C      0  0  0         999     6
    6.5175   -0.9347   23.1627 C      0  0  0         999     7
    6.6520   -0.5594   21.7894 N      0  0  0         999     8
    6.5129   -1.4919   20.8168 C      0  0  0         999     9
    6.2782   -2.6387   21.1116 O      0  0  0           1  1335
    6.6511   -1.1017   19.3800 C      0  0  0         999    11
    5.6335   -2.1614   18.3699 Cl     0  0  0         999    12
    6.9344    0.7984   21.4441 C      0  2  0         999    13
    8.4150    1.0023   21.3710 C      0  0  0         999    14
    8.9866    0.8373   20.3204 O      0  0  0           1  1621
    9.1086    1.3683   22.4754 N      0  0  0         999    16
   10.5223    1.5607   22.3994 C      0  0  0         999    17
   10.8170    3.0122   22.0460 C      0  0  0         999    18
   12.3207    3.2406   21.9982 C      0  0  0         999    19
   12.9387    2.9263   23.3532 C      0  0  0         999    20
   12.6715    1.4753   23.7238 C      0  0  0         999    21
   11.1728    1.2229   23.7945 C      0  0  0         999    22
    6.3226    1.1105   20.1145 C      0  0  0         999    23
    5.0138    1.6103   20.0370 C      0  0  0         999    24
    4.4845    1.8800   18.7631 C      0  0  0         999    25
    5.2890    1.6509   17.6291 C      0  0  0         999    26
    6.5519    1.1733   17.7034 N      0  0  0         999    27
    7.0588    0.9039   18.9301 C      0  0  0         999    28
    6.6615    0.0333   24.1728 C      0  0  0         999    29
    6.5920    0.6749   28.5783 H      0  0  0         999    30
    5.5014   -0.4632   27.7894 H      0  0  0         999    31
    7.2284   -0.8068   27.8700 H      0  0  0         999    32
    6.1574   -1.9470   26.8716 H      0  0  0         999    33
    5.9031   -3.6360   25.1082 H      0  0  0         999    34
    6.1323   -2.9940   22.7503 H      0  0  0         999    35
    7.6839   -1.2025   19.0774 H      0  0  0         999    36
    6.3384   -0.0758   19.2538 H      0  0  0         999    37
    6.5172    1.4532   22.1947 H      0  0  0         999    38
    8.6450    1.4994   23.3172 H      0  0  0         999    39
   10.9355    0.9129   21.6410 H      0  0  0         999    40
   10.3893    3.2398   21.0819 H      0  0  0         999    41
   10.3799    3.6585   22.7932 H      0  0  0         999    42
   12.5172    4.2710   21.7446 H      0  0  0         999    43
   12.7563    2.5979   21.2489 H      0  0  0         999    44
   14.0034    3.0944   23.3082 H      0  0  0         999    45
   12.5058    3.5726   24.1029 H      0  0  0         999    46
   13.1155    1.2626   24.6838 H      0  0  0         999    47
   13.1075    0.8284   22.9768 H      0  0  0         999    48
   10.9928    0.1850   24.0318 H      0  0  0         999    49
   10.7359    1.8495   24.5575 H      0  0  0         999    50
    4.4464    1.7785   20.9040 H      0  0  0         999    51
    3.5075    2.2465   18.6579 H      0  0  0         999    52
    4.8889    1.8599   16.6819 H      0  0  0         999    53
    8.0352    0.5252   19.0014 H      0  0  0         999    54
    6.8673    1.0306   23.9192 H      0  0  0         999    55
  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  7  2  0
  6 35  1  0
  7 29  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 36  1  0
 11 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  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 20 45  1  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 53  1  0
 27 28  1  0
 28 54  1  0
 29 55  1  0
M  END
>  <Name>  (66)
JAN-GHE-76def03c-3
 
>  <G-TOT>  (66)
-45.094
 
>  <RESIDUE_1>  (66)
GLY(143)A
 
>  <RESIDUE_2>  (66)
GLU(166)A
 
>  <RESIDUE_3>  (66)
GLN(189)A
 
>  <original SMILES>  (66)
COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1
 
>  <ref_mols>  (66)
x0072_0
 
>  <ref_pdb>  (66)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-3
  THINK    52020    3D                        GAB-REV-70CC3CA5-3(3)
 
 41 42                        999 V2000
    7.7896    2.1782   20.4449 C      0  0  0         999     1
    7.2684    1.3362   19.3221 C      0  0  0         999     2
    6.1947    1.7737   18.5267 C      0  0  0         999     3
    5.7476    0.9511   17.4729 C      0  0  0         999     4
    6.2987   -0.2516   17.1894 N      0  0  0           1  1344
    7.3264   -0.6786   17.9620 C      0  0  0         999     6
    7.8376    0.0854   19.0311 C      0  0  0         999     7
    8.9272   -0.4093   19.8135 N      0  0  0         999     8
    9.4156    0.3299   20.8389 C      0  0  0         999     9
    8.9299    1.4068   21.0921 O      0  0  0           1  1621
   10.5564   -0.1880   21.6580 C      0  0  0         999    11
   10.4540    0.3517   23.0787 C      0  0  0         999    12
    9.2208   -0.0635   23.6719 N      0  0  0         999    13
    8.6240   -1.2979   23.2669 C      0  0  0         999    14
    9.2518   -2.0967   22.2944 C      0  0  0         999    15
    8.6648   -3.3116   21.8943 C      0  0  0         999    16
    7.4497   -3.7283   22.4660 C      0  0  0         999    17
    6.6930   -5.2951   21.9496 S      0  0  0         999    18
    5.6850   -5.0152   20.6823 N      0  0  0           1  1309
    7.7219   -6.1992   21.5386 O      0  0  0         999    20
    5.9577   -5.8600   23.0385 O      0  0  0         999    21
    6.8207   -2.9293   23.4397 C      0  0  0         999    22
    7.4080   -1.7154   23.8406 C      0  0  0         999    23
    8.6094    1.6683   20.9292 H      0  0  0         999    24
    6.9998    2.3490   21.1616 H      0  0  0         999    25
    8.1340    3.1248   20.0555 H      0  0  0         999    26
    5.7335    2.6982   18.7147 H      0  0  0         999    27
    4.9492    1.2874   16.8802 H      0  0  0         999    28
    7.7587   -1.6134   17.7570 H      0  0  0         999    29
    9.3174   -1.2740   19.6102 H      0  0  0         999    30
   10.5210   -1.2674   21.6809 H      0  0  0         999    31
   11.4900    0.1320   21.2181 H      0  0  0         999    32
   10.4951    1.4308   23.0557 H      0  0  0         999    33
   11.2787   -0.0257   23.6655 H      0  0  0         999    34
    8.7917    0.4891   24.3441 H      0  0  0         999    35
   10.1592   -1.7865   21.8665 H      0  0  0         999    36
    9.1346   -3.9068   21.1681 H      0  0  0         999    37
    5.2606   -5.8713   20.3873 H      0  0  0         999    38
    6.2067   -4.6251   19.9235 H      0  0  0         999    39
    5.9128   -3.2395   23.8668 H      0  0  0         999    40
    6.9391   -1.1203   24.5678 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  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
 14 15  1  0
 14 23  2  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 17 22  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 38  1  0
 19 39  1  0
 22 23  1  0
 22 40  1  0
 23 41  1  0
M  END
>  <Name>  (67)
GAB-REV-70cc3ca5-3
 
>  <G-TOT>  (67)
-45.008
 
>  <RESIDUE_1>  (67)
ASN(142)A
 
>  <RESIDUE_2>  (67)
SER(144)A
 
>  <RESIDUE_3>  (67)
GLU(166)A
 
>  <original SMILES>  (67)
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1
 
>  <ref_mols>  (67)
x0107_0
 
>  <ref_pdb>  (67)
x1093_0
 
$$$$
CHA-MCP-85291e1d-1
  THINK    52020    3D                        CHA-MCP-85291E1D-1(1)
 
 41 42                        999 V2000
    6.0798   -7.1244   21.6836 C      0  0  0         999     1
    6.9356   -5.9010   21.5729 C      0  0  0         999     2
    7.8796   -5.8901   20.8193 O      0  0  0           1   312
    6.6511   -4.8057   22.3183 N      0  0  0           1  1309
    7.4750   -3.6421   22.2052 C      0  0  0         999     5
    8.6240   -3.7182   23.2019 C      0  0  0         999     6
    9.4830   -2.4990   23.0738 C      0  0  0         999     7
   10.8584   -2.5743   23.3559 C      0  0  0         999     8
   11.6663   -1.4286   23.2363 C      0  0  0         999     9
   11.0992   -0.2065   22.8347 C      0  0  0         999    10
    9.7221   -0.1298   22.5519 C      0  0  0         999    11
    9.1171    1.1712   22.1252 C      0  0  0         999    12
    7.9405    0.9120   21.2366 C      0  0  0         999    13
    6.8415    0.7941   21.7239 O      0  0  0         999    14
    8.1068    0.8110   19.8953 N      0  0  0         999    15
    6.9785    0.5642   19.0515 C      0  0  0         999    16
    5.6969    0.4191   19.6069 C      0  0  0         999    17
    4.6236    0.1703   18.7335 C      0  0  0         999    18
    4.8763    0.0906   17.3489 C      0  0  0         999    19
    6.1104    0.2353   16.8126 N      0  0  0           1  1344
    7.1464    0.4642   17.6551 C      0  0  0         999    21
    8.9146   -1.2759   22.6705 C      0  0  0         999    22
    5.2901   -6.9519   22.3999 H      0  0  0         999    23
    6.6854   -7.9570   22.0107 H      0  0  0         999    24
    5.6482   -7.3503   20.7196 H      0  0  0         999    25
    5.8941   -4.8108   22.9246 H      0  0  0         999    26
    6.8822   -2.7623   22.4082 H      0  0  0         999    27
    7.8735   -3.5817   21.2032 H      0  0  0         999    28
    8.2261   -3.7728   24.2047 H      0  0  0         999    29
    9.2164   -4.5989   23.0013 H      0  0  0         999    30
   11.2833   -3.4868   23.6562 H      0  0  0         999    31
   12.6936   -1.4863   23.4476 H      0  0  0         999    32
   11.7026    0.6485   22.7455 H      0  0  0         999    33
    9.8534    1.7493   21.5856 H      0  0  0         999    34
    8.7957    1.7221   22.9968 H      0  0  0         999    35
    8.9910    0.9068   19.5076 H      0  0  0         999    36
    5.5447    0.4941   20.6431 H      0  0  0         999    37
    3.6499    0.0462   19.1065 H      0  0  0         999    38
    4.0687   -0.0898   16.7027 H      0  0  0         999    39
    8.1105    0.5714   17.2528 H      0  0  0         999    40
    7.8876   -1.2190   22.4584 H      0  0  0         999    41
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 22  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
 11 22  1  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 36  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  2  0
 19 39  1  0
 20 21  1  0
 21 40  1  0
 22 41  1  0
M  END
>  <Name>  (68)
CHA-MCP-85291e1d-1
 
>  <G-TOT>  (68)
-44.98
 
>  <RESIDUE_1>  (68)
HIS(41)A
 
>  <RESIDUE_2>  (68)
ASN(142)A
 
>  <RESIDUE_3>  (68)
SER(144)A
 
>  <original SMILES>  (68)
CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (68)
x0104_0,x0107_0
 
>  <ref_pdb>  (68)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-10
  THINK    52020    3D                        NIM-NMI-8BB27A2B-10(37)
 
 57 59                        999 V2000
    5.9104    1.1869   20.7173 C      0  0  0         999     1
    7.1089    1.7362   20.4987 C      0  0  0         999     2
    8.3495    1.0218   20.9322 C      0  0  0         999     3
    9.4328    1.5203   20.7396 O      0  0  0           1  1621
    8.2591   -0.1850   21.5418 N      0  0  0         999     5
    9.4484   -0.8629   21.9546 C      0  0  0         999     6
    9.4992   -2.0686   22.5632 N      0  0  0         999  1335
   10.7422   -2.3770   22.7931 O      0  0  0         999     8
   11.5745   -1.3837   22.3448 C      0  0  0         999     9
   10.8013   -0.3746   21.7913 C      0  0  0         999    10
   13.0683   -1.3868   22.4374 C      0  0  0         999    11
   13.5217   -2.6748   23.1112 C      0  0  0         999    12
   13.6633   -1.3110   21.0380 C      0  0  0         999    13
   13.5338   -0.1906   23.2564 C      0  0  0         999    14
    6.9794   -0.7790   21.7708 C      0  2  0         999    15
    7.1069   -2.2702   21.7490 C      0  0  0         999    16
    6.1754   -2.9407   21.3733 O      0  0  0           1  1335
    8.2569   -2.8612   22.1477 N      0  0  0         999    18
    8.3728   -4.2871   22.1247 C      0  0  0         999    19
    7.0289   -4.9053   22.3487 C      0  0  0         999    20
    6.5983   -5.1961   23.6546 C      0  0  0         999    21
    5.3363   -5.7780   23.8661 C      0  0  0         999    22
    4.5031   -6.0678   22.7724 C      0  0  0         999    23
    4.9323   -5.7768   21.4643 C      0  0  0         999    24
    6.1950   -5.1943   21.2526 C      0  0  0         999    25
    6.4603   -0.3437   23.1050 C      0  0  0         999    26
    5.0787   -0.2172   23.3195 C      0  0  0         999    27
    4.6440    0.2020   24.5882 C      0  0  0         999    28
    5.6045    0.4640   25.5855 C      0  0  0         999    29
    6.9357    0.3374   25.3821 N      0  0  0           1  1823
    7.3560   -0.0562   24.1553 C      0  0  0         999    31
    5.0399    1.6883   20.4127 H      0  0  0         999    32
    5.8389    0.2549   21.1937 H      0  0  0         999    33
    7.1803    2.6692   20.0219 H      0  0  0         999    34
   11.1197    0.5276   21.3575 H      0  0  0         999    35
   14.5991   -2.6926   23.1854 H      0  0  0         999    36
   13.1896   -3.5207   22.5290 H      0  0  0         999    37
   13.0942   -2.7313   24.1009 H      0  0  0         999    38
   14.7413   -1.3136   21.0952 H      0  0  0         999    39
   13.3323   -2.1619   20.4615 H      0  0  0         999    40
   13.3316   -0.4021   20.5579 H      0  0  0         999    41
   14.6101   -0.1868   23.3270 H      0  0  0         999    42
   13.1088   -0.2488   24.2473 H      0  0  0         999    43
   13.2029    0.7193   22.7792 H      0  0  0         999    44
    6.2934   -0.4654   20.9981 H      0  0  0         999    45
    9.0027   -2.3192   22.4480 H      0  0  0         999    46
    8.7562   -4.5996   21.1644 H      0  0  0         999    47
    9.0503   -4.6054   22.9035 H      0  0  0         999    48
    7.2203   -4.9794   24.4724 H      0  0  0         999    49
    5.0152   -5.9958   24.8417 H      0  0  0         999    50
    3.5603   -6.5024   22.9308 H      0  0  0         999    51
    4.3116   -5.9942   20.6465 H      0  0  0         999    52
    6.5161   -4.9759   20.2769 H      0  0  0         999    53
    4.3920   -0.4298   22.5548 H      0  0  0         999    54
    3.6202    0.3186   24.7893 H      0  0  0         999    55
    5.2710    0.7709   26.5331 H      0  0  0         999    56
    8.3872   -0.1510   23.9810 H      0  0  0         999    57
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 35  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 16  1  0
 15 26  1  0
 15 45  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 46  1  0
 19 20  1  0
 19 47  1  0
 19 48  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 49  1  0
 22 23  1  0
 22 50  1  0
 23 24  2  0
 23 51  1  0
 24 25  1  0
 24 52  1  0
 25 53  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 54  1  0
 28 29  1  0
 28 55  1  0
 29 30  2  0
 29 56  1  0
 30 31  1  0
 31 57  1  0
M  END
>  <Name>  (69)
NIM-NMI-8bb27a2b-10
 
>  <G-TOT>  (69)
-44.95
 
>  <RESIDUE_1>  (69)
GLY(143)A
 
>  <RESIDUE_2>  (69)
GLU(166)A
 
>  <RESIDUE_3>  (69)
GLN(189)A
 
>  <original SMILES>  (69)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1
 
>  <ref_mols>  (69)
x0434_0
 
>  <ref_pdb>  (69)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-7
  THINK    52020    3D                        CHR-SOS-70E4C98A-7(3)
 
 41 43                        999 V2000
   10.9402    4.1744   22.6967 N      0  0  0           1  1822
   12.0639    3.0174   22.3829 S      0  0  0         999     2
   12.4029    3.0586   20.9943 O      0  0  0         999   312
   13.2320    3.2488   23.1745 O      0  0  0         999     4
   11.3666    1.3885   22.7763 C      0  0  0         999     5
   12.2109    0.3432   23.1899 C      0  0  0         999     6
   11.6709   -0.9199   23.4945 C      0  0  0         999     7
   10.2864   -1.1385   23.3859 C      0  0  0         999     8
    9.4403   -0.0924   22.9718 C      0  0  0         999     9
    8.0545   -0.3102   22.8616 O      0  0  0         999    10
    7.8183   -1.6507   23.2179 C      0  0  0         999    11
    6.6386   -2.3991   22.6114 C      0  0  0         999    12
    6.4232   -1.9426   21.2019 C      0  0  0         999    13
    5.9604   -2.7102   20.3919 O      0  0  0           1  1335
    6.7449   -0.6777   20.8375 N      0  0  0         999    15
    6.5369   -0.2473   19.4899 C      0  0  0         999    16
    6.8724    1.0610   19.1054 C      0  0  0         999    17
    6.6417    1.4364   17.7704 C      0  0  0         999    18
    6.0999    0.4873   16.8797 C      0  0  0         999    19
    5.7812   -0.7748   17.2484 N      0  0  0           1  1344
    5.9933   -1.1335   18.5372 C      0  0  0         999    21
    8.2343   -1.9302   24.6591 C      0  0  0         999    22
    9.1203   -2.3929   23.5065 C      0  0  0         999    23
    9.9800    1.1710   22.6681 C      0  0  0         999    24
   11.3115    5.0783   22.4842 H      0  0  0         999    25
   10.1286    4.0090   22.1363 H      0  0  0         999    26
   13.2450    0.5052   23.2715 H      0  0  0         999    27
   12.3025   -1.6999   23.8033 H      0  0  0         999    28
    9.8836   -2.0812   23.6131 H      0  0  0         999    29
    5.7503   -2.1998   23.1925 H      0  0  0         999    30
    6.8430   -3.4595   22.6186 H      0  0  0         999    31
    7.1163   -0.0646   21.4908 H      0  0  0         999    32
    7.2831    1.7387   19.7944 H      0  0  0         999    33
    6.8691    2.4074   17.4420 H      0  0  0         999    34
    5.9360    0.7735   15.8829 H      0  0  0         999    35
    5.7439   -2.1081   18.8382 H      0  0  0         999    36
    8.6320   -1.0468   25.1363 H      0  0  0         999    37
    7.6904   -2.6575   25.2436 H      0  0  0         999    38
    9.0207   -3.4535   23.3297 H      0  0  0         999    39
   10.0673   -1.9051   23.3281 H      0  0  0         999    40
    9.3485    1.9516   22.3607 H      0  0  0         999    41
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8  9  2  0
  8 29  1  0
  9 24  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 11 23  1  0
 12 13  1  0
 12 30  1  0
 12 31  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
 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>  (70)
CHR-SOS-70e4c98a-7
 
>  <G-TOT>  (70)
-44.948
 
>  <RESIDUE_1>  (70)
GLY(143)A
 
>  <RESIDUE_2>  (70)
SER(144)A
 
>  <RESIDUE_3>  (70)
GLN(189)A
 
>  <original SMILES>  (70)
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1
 
>  <ref_mols>  (70)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (70)
x1093_0
 
$$$$
RUT-UNI-630c5802-14
  THINK    52020    3D                        RUT-UNI-630C5802-14(25)
 
 52 55                        999 V2000
   11.8216    1.9815   22.7897 O      0  0  0         999     1
   11.0987    2.9481   22.7594 C      0  0  0         999     2
    9.7829    2.8012   22.4775 N      0  0  0           1  1624
    9.2483    1.4998   22.2176 C      0  0  0         999     4
   10.0831    0.3709   22.2875 C      0  0  0         999     5
    9.5586   -0.9089   22.0312 C      0  0  0         999     6
    8.1994   -1.0600   21.7056 C      0  0  0         999     7
    7.6660   -2.3608   21.4452 N      0  0  0         999     8
    8.5103   -3.5116   21.5329 C      0  0  0         999     9
    7.6969   -4.7041   21.9325 C      0  0  0         999    10
    7.9740   -5.9916   21.5705 O      0  0  0         999  1823
    7.0165   -6.7958   22.1198 C      0  0  0         999    12
    6.1074   -6.0320   22.8451 C      0  0  0         999    13
    5.0057   -6.4872   23.5405 F      0  0  0         999    14
    6.5536   -4.6637   22.7202 C      0  0  0         999    15
    6.3591   -2.5032   21.1141 C      0  0  0         999    16
    5.9066   -3.6034   20.9038 O      0  0  0           1  1335
    5.4784   -1.2975   21.0104 C      0  0  0         999    18
    5.5343   -0.7521   19.6173 C      0  0  0         999    19
    4.4331   -0.0648   19.0813 C      0  0  0         999    20
    4.5344    0.4219   17.7660 C      0  0  0         999    21
    5.7328    0.2117   17.0528 C      0  0  0         999    22
    6.7953   -0.4460   17.5705 N      0  0  0           1  1344
    6.6938   -0.9241   18.8340 C      0  0  0         999    24
    7.3627    0.0696   21.6353 C      0  0  0         999    25
    7.8870    1.3497   21.8920 C      0  0  0         999    26
   11.6541    4.3072   23.0314 C      0  0  0         999    27
   10.8077    5.4279   23.0097 C      0  0  0         999    28
   11.3281    6.7099   23.2643 C      0  0  0         999    29
   12.6977    6.8707   23.5406 C      0  0  0         999    30
   13.5463    5.7482   23.5621 C      0  0  0         999    31
   13.0242    4.4667   23.3084 C      0  0  0         999    32
    9.2019    3.5773   22.4536 H      0  0  0         999    33
   11.0978    0.4818   22.5304 H      0  0  0         999    34
   10.1819   -1.7516   22.0840 H      0  0  0         999    35
    8.9671   -3.6956   20.5715 H      0  0  0         999    36
    9.2806   -3.3385   22.2698 H      0  0  0         999    37
    6.9723   -7.8397   22.0113 H      0  0  0         999    38
    6.1039   -3.8117   23.1399 H      0  0  0         999    39
    4.4618   -1.5742   21.2461 H      0  0  0         999    40
    5.8172   -0.5443   21.7061 H      0  0  0         999    41
    3.5604    0.0814   19.6465 H      0  0  0         999    42
    3.7320    0.9335   17.3231 H      0  0  0         999    43
    5.8023    0.5829   16.0732 H      0  0  0         999    44
    7.5091   -1.4429   19.2450 H      0  0  0         999    45
    6.3481   -0.0420   21.3921 H      0  0  0         999    46
    7.2629    2.1923   21.8418 H      0  0  0         999    47
    9.7864    5.3098   22.8034 H      0  0  0         999    48
   10.6953    7.5467   23.2487 H      0  0  0         999    49
   13.0863    7.8277   23.7313 H      0  0  0         999    50
   14.5688    5.8676   23.7677 H      0  0  0         999    51
   13.6567    3.6306   23.3256 H      0  0  0         999    52
  1  2  2  0
  2 27  1  0
  2  3  1  0
  3  4  1  0
  3 33  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  7 25  2  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 15  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 38  1  0
 13 15  1  0
 13 14  1  0
 15 39  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 26 47  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 48  1  0
 29 30  1  0
 29 49  1  0
 30 31  2  0
 30 50  1  0
 31 32  1  0
 31 51  1  0
 32 52  1  0
M  END
>  <Name>  (71)
RUT-UNI-630c5802-14
 
>  <G-TOT>  (71)
-44.92
 
>  <RESIDUE_1>  (71)
GLY(143)A
 
>  <RESIDUE_2>  (71)
SER(144)A
 
>  <RESIDUE_3>  (71)
GLU(166)A
 
>  <original SMILES>  (71)
O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1
 
>  <ref_mols>  (71)
x0434_0,x0678_0
 
>  <ref_pdb>  (71)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-2
  THINK    52020    3D                        NIM-NMI-8BB27A2B-2(29)
 
 56 57                        999 V2000
    5.7343   -0.4185   21.7924 C      0  0  0         999     1
    6.7203    0.3042   21.2557 C      0  0  0         999     2
    8.1394   -0.1360   21.4095 C      0  0  0         999     3
    9.0310    0.5228   20.9313 O      0  0  0           1  1621
    8.4271   -1.2725   22.0862 N      0  0  0         999     5
    9.7864   -1.6855   22.2357 C      0  0  0         999     6
   10.2068   -2.7890   22.8915 N      0  0  0         999     7
   11.5026   -2.8496   22.8273 O      0  0  0         999  1335
   12.0011   -1.7845   22.1231 C      0  0  0         999     9
   10.9425   -0.9926   21.7131 C      0  0  0         999    10
   13.4471   -1.5222   21.8447 C      0  0  0         999    11
   14.2848   -2.6280   22.4680 C      0  0  0         999    12
   13.6772   -1.4994   20.3402 C      0  0  0         999    13
   13.8467   -0.1811   22.4431 C      0  0  0         999    14
    7.3746   -2.0548   22.6522 C      0  2  0         999    15
    7.7790   -3.4944   22.6841 C      0  0  0         999    16
    8.9455   -3.7819   22.8029 O      0  0  0         999  1621
    6.8446   -4.4653   22.5823 N      0  0  0           1  1309
    7.2369   -5.8388   22.6130 C      0  0  0         999    19
    6.2623   -6.6674   21.7888 C      0  0  0         999    20
    6.2542   -6.1781   20.3488 C      0  0  0         999    21
    5.8117   -4.7248   20.2938 C      0  0  0         999    22
    7.0994   -1.5857   24.0441 C      0  0  0         999    23
    6.6205   -2.4814   25.0124 C      0  0  0         999    24
    6.3724   -1.9897   26.3008 C      0  0  0         999    25
    6.6249   -0.6316   26.5675 C      0  0  0         999    26
    7.0911    0.2342   25.6405 N      0  0  0           1  1823
    7.3196   -0.2378   24.3934 C      0  0  0         999    28
    4.7375   -0.1088   21.6844 H      0  0  0         999    29
    5.9562   -1.2957   22.3221 H      0  0  0         999    30
    6.4978    1.1814   20.7246 H      0  0  0         999    31
   10.9719   -0.1037   21.1559 H      0  0  0         999    32
   15.3308   -2.4516   22.2766 H      0  0  0         999    33
   13.9960   -3.5792   22.0436 H      0  0  0         999    34
   14.1144   -2.6482   23.5355 H      0  0  0         999    35
   14.7185   -1.3104   20.1293 H      0  0  0         999    36
   13.3946   -2.4543   19.9211 H      0  0  0         999    37
   13.0755   -0.7222   19.8971 H      0  0  0         999    38
   14.8882    0.0157   22.2448 H      0  0  0         999    39
   13.6818   -0.2003   23.5083 H      0  0  0         999    40
   13.2463    0.5999   22.0025 H      0  0  0         999    41
    6.4834   -1.9455   22.0528 H      0  0  0         999    42
    5.9101   -4.2316   22.4871 H      0  0  0         999    43
    8.2296   -5.9373   22.2002 H      0  0  0         999    44
    7.2357   -6.1896   23.6328 H      0  0  0         999    45
    5.2726   -6.5720   22.2039 H      0  0  0         999    46
    6.5634   -7.7034   21.8135 H      0  0  0         999    47
    7.2455   -6.2658   19.9354 H      0  0  0         999    48
    5.5709   -6.7826   19.7711 H      0  0  0         999    49
    5.8054   -4.3785   19.2747 H      0  0  0         999    50
    6.4938   -4.1201   20.8725 H      0  0  0         999    51
    4.8204   -4.6365   20.7078 H      0  0  0         999    52
    6.4542   -3.4905   24.7771 H      0  0  0         999    53
    6.0060   -2.6233   27.0511 H      0  0  0         999    54
    6.4430   -0.2717   27.5367 H      0  0  0         999    55
    7.6756    0.4222   23.6612 H      0  0  0         999    56
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  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 46  1  0
 20 47  1  0
 21 22  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 53  1  0
 25 26  1  0
 25 54  1  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 28 56  1  0
M  END
>  <Name>  (72)
NIM-NMI-8bb27a2b-2
 
>  <G-TOT>  (72)
-44.906
 
>  <RESIDUE_1>  (72)
ASN(142)A
 
>  <RESIDUE_2>  (72)
GLU(166)A
 
>  <RESIDUE_3>  (72)
GLN(189)A
 
>  <original SMILES>  (72)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCCC)c1cccnc1
 
>  <ref_mols>  (72)
x0434_0
 
>  <ref_pdb>  (72)
x1093_0
 
$$$$
BAR-COM-ebf5acce-13
  THINK    52020    3D                        BAR-COM-EBF5ACCE-13(69)
 
 43 45                        999 V2000
    4.9451   -0.0654   21.6080 C      0  0  0         999     1
    5.6608    0.0552   22.9173 C      0  0  0         999     2
    5.0089   -0.2364   24.1284 C      0  0  0         999     3
    5.7288   -0.1201   25.3348 C      0  0  0         999     4
    7.0238    0.2679   25.3884 N      0  0  0           1  1823
    7.6492    0.5592   24.2226 C      0  0  0         999     6
    7.0034    0.4629   22.9729 C      0  0  0         999     7
    7.7107    0.7780   21.7706 N      0  0  0         999     8
    7.0507    0.6789   20.5059 C      0  0  0         999     9
    7.2708   -0.7097   19.9205 C      0  0  0         999    10
    6.7597   -1.8499   20.7451 C      0  0  0         999    11
    6.3328   -2.8018   21.4336 N      0  0  0           1  1335
    6.8878   -0.7433   18.4110 C      0  0  0         999    13
    8.2558   -0.8811   18.0422 O      0  0  0         999    14
    8.7241   -0.8626   19.3860 C      0  0  0         999    15
    9.0062    1.1705   21.8298 C      0  0  0         999    16
    9.6064    1.4278   20.8135 O      0  0  0           1  1621
    9.6939    1.2853   23.1546 C      0  0  0         999    18
   11.1495    0.9740   22.9951 C      0  0  0         999    19
   12.0966    1.5974   23.8265 C      0  0  0         999    20
   13.4651    1.3065   23.6770 C      0  0  0         999    21
   13.8874    0.3919   22.6962 C      0  0  0         999    22
   12.9399   -0.2327   21.8634 C      0  0  0         999    23
   13.4739   -1.3917   20.6182 Cl     0  0  0         999    24
   11.5713    0.0575   22.0135 C      0  0  0         999    25
    5.6147    0.2008   20.8036 H      0  0  0         999    26
    4.0944    0.5999   21.6017 H      0  0  0         999    27
    4.6078   -1.0826   21.4742 H      0  0  0         999    28
    4.0025   -0.5358   24.1343 H      0  0  0         999    29
    5.2367   -0.3451   26.2346 H      0  0  0         999    30
    8.6523    0.8682   24.2507 H      0  0  0         999    31
    5.9924    0.8482   20.6394 H      0  0  0         999    32
    7.4516    1.4213   19.8318 H      0  0  0         999    33
    6.3392   -1.6441   18.1785 H      0  0  0         999    34
    6.4222    0.1629   18.0527 H      0  0  0         999    35
    9.2950    0.0342   19.5767 H      0  0  0         999    36
    9.2153   -1.7732   19.6955 H      0  0  0         999    37
    9.5815    2.2913   23.5310 H      0  0  0         999    38
    9.2513    0.5889   23.8513 H      0  0  0         999    39
   11.7825    2.2805   24.5594 H      0  0  0         999    40
   14.1714    1.7727   24.2985 H      0  0  0         999    41
   14.9087    0.1751   22.5850 H      0  0  0         999    42
   10.8644   -0.4096   21.3932 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  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 13  1  0
 10 15  1  0
 11 12  3  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 15  1  0
 15 36  1  0
 15 37  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
 23 25  1  0
 23 24  1  0
 25 43  1  0
M  END
>  <Name>  (73)
BAR-COM-ebf5acce-13
 
>  <G-TOT>  (73)
-44.905
 
>  <RESIDUE_1>  (73)
GLY(143)A
 
>  <RESIDUE_2>  (73)
GLU(166)A
 
>  <RESIDUE_3>  (73)
GLN(189)A
 
>  <original SMILES>  (73)
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (73)
x0072_0
 
>  <ref_pdb>  (73)
x1093_0
 
$$$$
GAB-REV-df64cf17-6
  THINK    52020    3D                        GAB-REV-DF64CF17-6(5)
 
 41 43                        999 V2000
    6.9702   -7.0586   21.5774 C      0  0  0         999     1
    6.1537   -6.1177   22.4539 C      0  0  0         999     2
    6.8138   -4.8528   22.5476 N      0  0  0           1  1309
    6.5317   -3.8264   21.5925 C      0  0  0         999     4
    5.6370   -4.0804   20.6075 N      0  0  0           1  1335
    5.3750   -3.0955   19.7181 C      0  0  0         999     6
    5.9896   -1.8276   19.7691 C      0  0  0         999     7
    5.6507   -0.7760   18.7587 C      0  0  0         999     8
    5.3675    0.1020   17.9153 N      0  0  0         999     9
    6.9264   -1.5671   20.7848 C      0  0  0         999    10
    7.1948   -2.5876   21.7115 C      0  0  0         999    11
    8.1340   -2.3722   22.7682 N      0  0  0         999    12
    8.7996   -1.1120   22.8872 C      0  0  0         999    13
   10.1067   -1.1475   22.1058 C      0  0  0         999    14
   10.8156    0.1648   22.2343 C      0  0  0         999    15
   12.2199    0.2136   22.1767 C      0  0  0         999    16
   12.8872    1.4464   22.2984 C      0  0  0         999    17
   12.1511    2.6307   22.4776 C      0  0  0         999    18
   12.4892    4.0216   22.6300 C      0  0  0         999    19
   11.3650    4.7653   22.7680 N      0  0  0           1  1822
   10.3462    3.9054   22.7210 N      0  0  0         999    21
   10.7586    2.5833   22.5348 C      0  0  0         999    22
   10.0777    1.3503   22.4129 C      0  0  0         999    23
    6.4764   -8.0162   21.5028 H      0  0  0         999    24
    7.9497   -7.1935   22.0124 H      0  0  0         999    25
    7.0726   -6.6305   20.5910 H      0  0  0         999    26
    6.0535   -6.5440   23.4411 H      0  0  0         999    27
    5.1740   -5.9812   22.0199 H      0  0  0         999    28
    7.4532   -4.6908   23.2592 H      0  0  0         999    29
    4.6809   -3.2841   18.9529 H      0  0  0         999    30
    7.4107   -0.6377   20.8485 H      0  0  0         999    31
    8.3195   -3.0808   23.4043 H      0  0  0         999    32
    8.1657   -0.3327   22.4906 H      0  0  0         999    33
    9.0080   -0.9117   23.9279 H      0  0  0         999    34
    9.8961   -1.3403   21.0641 H      0  0  0         999    35
   10.7358   -1.9343   22.4956 H      0  0  0         999    36
   12.7706   -0.6703   22.0430 H      0  0  0         999    37
   13.9360    1.4815   22.2552 H      0  0  0         999    38
   13.4669    4.4048   22.6337 H      0  0  0         999    39
   11.3118    5.7276   22.8782 H      0  0  0         999    40
    9.0289    1.3190   22.4549 H      0  0  0         999    41
  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 29  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 23  2  0
 16 17  2  0
 16 37  1  0
 17 18  1  0
 17 38  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 22 23  1  0
 23 41  1  0
M  END
>  <Name>  (74)
GAB-REV-df64cf17-6
 
>  <G-TOT>  (74)
-44.892
 
>  <RESIDUE_1>  (74)
ASN(142)A
 
>  <RESIDUE_2>  (74)
GLY(143)A
 
>  <RESIDUE_3>  (74)
GLN(189)A
 
>  <original SMILES>  (74)
CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1
 
>  <ref_mols>  (74)
x0305_0
 
>  <ref_pdb>  (74)
x1093_0
 
$$$$
TAM-UNI-c140e31a-12
  THINK    52020    3D                        TAM-UNI-C140E31A-12(23)
 
 42 44                        999 V2000
    8.6130   -6.7020   26.0566 N      0  0  0           1   331
    7.4942   -5.7377   25.3369 S      0  0  0         999     2
    6.8158   -6.4839   24.3233 O      0  0  0         999   312
    6.5540   -5.2759   26.3105 O      0  0  0         999   312
    8.3331   -4.3221   24.5714 C      0  0  0         999     5
    8.7413   -4.3889   23.2275 C      0  0  0         999     6
    9.3921   -3.2920   22.6337 C      0  0  0         999     7
    9.6353   -2.1275   23.3832 C      0  0  0         999     8
   10.2923   -0.9904   22.6497 N      0  0  0         999     9
   10.4060   -0.9360   21.2252 C      0  0  0         999    10
    9.2057   -0.2453   20.6569 C      0  0  0         999    11
    8.6470    0.6071   21.3053 O      0  0  0           1  1621
    8.7500   -0.5736   19.4237 N      0  0  0         999  1624
    7.6034    0.0899   18.8853 C      0  0  0         999    14
    6.9488    1.0859   19.6281 C      0  0  0         999    15
    5.8222    1.7024   19.0563 C      0  0  0         999    16
    5.4093    1.3067   17.7677 C      0  0  0         999    17
    6.0426    0.3508   17.0499 N      0  0  0           1  1344
    7.1218   -0.2512   17.6048 C      0  0  0         999    19
   10.8313    0.1108   23.5854 C      0  0  0         999    20
    9.9433    0.3839   24.8146 C      0  0  0         999    21
    9.5019   -0.8866   25.5676 C      0  0  0         999    22
    9.2451   -2.0628   24.6692 C      0  0  0         999    23
    8.5752   -3.1563   25.3223 C      0  0  0         999    24
    8.1642   -7.4872   26.4830 H      0  0  0         999    25
    9.2638   -7.0251   25.3692 H      0  0  0         999    26
    8.5602   -5.2578   22.6668 H      0  0  0         999    27
    9.6966   -3.3430   21.6302 H      0  0  0         999    28
   11.2966   -0.3871   20.9570 H      0  0  0         999    29
   10.4669   -1.9388   20.8292 H      0  0  0         999    30
    9.2016   -1.2585   18.9062 H      0  0  0         999    31
    7.2906    1.3617   20.5818 H      0  0  0         999    32
    5.2970    2.4455   19.5802 H      0  0  0         999    33
    4.5705    1.7760   17.3453 H      0  0  0         999    34
    7.6183   -0.9998   17.0609 H      0  0  0         999    35
   10.9438    1.0260   23.0230 H      0  0  0         999    36
   11.8071   -0.1920   23.9351 H      0  0  0         999    37
   10.4762    1.0296   25.4968 H      0  0  0         999    38
    9.0570    0.9034   24.4815 H      0  0  0         999    39
    8.6051   -0.6697   26.1288 H      0  0  0         999    40
   10.2816   -1.1560   26.2646 H      0  0  0         999    41
    8.2769   -3.0869   26.3266 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8 23  2  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 31  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 24 42  1  0
M  END
>  <Name>  (75)
TAM-UNI-c140e31a-12
 
>  <G-TOT>  (75)
-44.888
 
>  <RESIDUE_1>  (75)
CYS(44)A
 
>  <RESIDUE_2>  (75)
SER(144)A
 
>  <RESIDUE_3>  (75)
GLU(166)A
 
>  <original SMILES>  (75)
NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1
 
>  <ref_mols>  (75)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (75)
x1093_0
 
$$$$
SIM-DEM-5935bd74-2
  THINK    52020    3D                        SIM-DEM-5935BD74-2(59)
 
 37 38                        999 V2000
    5.8018   -6.9256   21.7916 C      0  0  0         999     1
    6.5296   -5.2721   21.6180 S      0  0  0         999     2
    7.7165   -5.3646   20.8258 O      0  0  0           1   312
    5.5934   -4.3968   20.9840 O      0  0  0           1  1335
    6.9190   -4.6855   23.1024 N      0  0  0         999  1309
    7.4804   -3.3542   22.9781 C      0  0  0         999     6
    8.7399   -3.3977   22.1227 C      0  0  0         999     7
    9.3181   -2.0217   22.0068 C      0  0  0         999     8
    8.9185   -1.1769   20.9563 C      0  0  0         999     9
    9.4620    0.1164   20.8468 C      0  0  0         999    10
   10.4057    0.5655   21.7874 C      0  0  0         999    11
   10.9494    1.8578   21.6793 C      0  0  0         999    12
   11.8941    2.3056   22.6211 C      0  0  0         999    13
   12.5945    3.9742   22.4800 S      0  0  0         999    14
   11.6559    5.0257   23.3247 N      0  0  0           3  1624
   12.6092    4.3616   21.1034 O      0  0  0         999    16
   13.9262    3.9864   23.0015 O      0  0  0         999    17
   12.2955    1.4617   23.6718 C      0  0  0         999    18
   11.7518    0.1679   23.7805 C      0  0  0         999    19
   10.8064   -0.2798   22.8394 C      0  0  0         999    20
   10.2621   -1.5726   22.9496 C      0  0  0         999    21
    4.9030   -6.8727   22.3885 H      0  0  0         999    22
    5.5600   -7.3151   20.8137 H      0  0  0         999    23
    6.5127   -7.5814   22.2726 H      0  0  0         999    24
    6.0966   -4.6468   23.6702 H      0  0  0         999    25
    7.7271   -2.9764   23.9596 H      0  0  0         999    26
    6.7553   -2.7014   22.5148 H      0  0  0         999    27
    9.4640   -4.0533   22.5836 H      0  0  0         999    28
    8.4938   -3.7686   21.1385 H      0  0  0         999    29
    8.2138   -1.5110   20.2534 H      0  0  0         999    30
    9.1628    0.7466   20.0618 H      0  0  0         999    31
   10.6504    2.4889   20.8953 H      0  0  0         999    32
   12.0311    5.9501   23.2560 H      0  0  0         999    33
   10.7282    5.0155   22.9513 H      0  0  0         999    34
   13.0006    1.7964   24.3742 H      0  0  0         999    35
   12.0517   -0.4635   24.5644 H      0  0  0         999    36
   10.5602   -2.2025   23.7353 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 12 32  1  0
 13 18  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 15 33  1  0
 15 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 21 37  1  0
M  END
>  <Name>  (76)
SIM-DEM-5935bd74-2
 
>  <G-TOT>  (76)
-44.878
 
>  <RESIDUE_1>  (76)
HIS(41)A
 
>  <RESIDUE_2>  (76)
GLY(143)A
 
>  <RESIDUE_3>  (76)
GLU(166)A
 
>  <original SMILES>  (76)
CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1
 
>  <ref_mols>  (76)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (76)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-31
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-31(1)
 
 54 56                        999 V2000
    6.4845    2.0100   21.1175 C      0  0  0         999     1
    6.8013    0.8382   21.6789 C      0  0  0         999     2
    8.1843    0.2892   21.5328 C      0  0  0         999     3
    9.0151    0.9039   20.9062 O      0  0  0           1  1621
    8.5068   -0.8949   22.1060 N      0  0  0         999     5
    9.8308   -1.4157   21.9646 C      0  0  0         999     6
   10.2797   -2.5787   22.4824 N      0  0  0         999     7
   11.5293   -2.7342   22.1566 O      0  0  0         999     8
   11.9656   -1.6738   21.4035 C      0  0  0         999     9
   10.9144   -0.7844   21.2424 C      0  0  0         999    10
   13.3443   -1.5066   20.8488 C      0  0  0         999    11
   14.2038   -0.7628   21.8613 C      0  0  0         999    12
   14.3001   -1.5227   23.1816 C      0  0  0         999    13
   13.3853   -0.3077   23.0656 C      0  0  0         999    14
    7.5258   -1.6224   22.8482 C      0  2  0         999    15
    7.8061   -3.0893   22.7507 C      0  0  0         999    16
    8.9449   -3.4694   22.6190 O      0  0  0         999    17
    6.7908   -3.9823   22.8116 N      0  0  0           1  1309
    7.0646   -5.3825   22.7186 C      0  0  0         999    19
    5.7635   -6.1669   22.8134 C      0  0  0         999    20
    7.7373   -5.6781   21.3853 C      0  0  0         999    21
    7.9898   -5.7955   23.8554 C      0  0  0         999    22
    7.5744   -1.2022   24.2830 C      0  0  0         999    23
    8.4117   -1.8743   25.1890 C      0  0  0         999    24
    8.4159   -1.4457   26.5253 C      0  0  0         999    25
    7.5971   -0.3614   26.8956 C      0  0  0         999    26
    6.7940    0.2915   26.0232 N      0  0  0           1  1823
    6.7825   -0.1290   24.7361 C      0  0  0         999    28
    5.5147    2.3952   21.2190 H      0  0  0         999    29
    7.2077    2.5438   20.5742 H      0  0  0         999    30
    6.0788    0.3052   22.2216 H      0  0  0         999    31
   10.9073    0.1270   20.7225 H      0  0  0         999    32
   13.7752   -2.4782   20.6563 H      0  0  0         999    33
   13.2989   -0.9429   19.9284 H      0  0  0         999    34
   15.0378   -0.1664   21.5233 H      0  0  0         999    35
   13.7401   -2.4456   23.1488 H      0  0  0         999    36
   15.2023   -1.4615   23.7719 H      0  0  0         999    37
   12.3489   -0.5984   22.9752 H      0  0  0         999    38
   13.6435    0.6086   23.5754 H      0  0  0         999    39
    6.5453   -1.4164   22.4453 H      0  0  0         999    40
    5.8789   -3.6735   22.9188 H      0  0  0         999    41
    5.2779   -5.9644   23.7564 H      0  0  0         999    42
    5.9758   -7.2220   22.7401 H      0  0  0         999    43
    5.1099   -5.8758   22.0046 H      0  0  0         999    44
    8.6621   -5.1271   21.3073 H      0  0  0         999    45
    7.9440   -6.7357   21.3152 H      0  0  0         999    46
    7.0786   -5.3881   20.5799 H      0  0  0         999    47
    8.9162   -5.2440   23.7960 H      0  0  0         999    48
    8.1970   -6.8524   23.7822 H      0  0  0         999    49
    7.5094   -5.5889   24.7998 H      0  0  0         999    50
    9.0156   -2.6735   24.8751 H      0  0  0         999    51
    9.0192   -1.9254   27.2380 H      0  0  0         999    52
    7.6098   -0.0420   27.8948 H      0  0  0         999    53
    6.1581    0.3640   24.0502 H      0  0  0         999    54
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 13  1  0
 12 14  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 15 23  1  0
 15 40  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 41  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 53  1  0
 27 28  1  0
 28 54  1  0
M  END
>  <Name>  (77)
ERI-UCB-fbdd3ea1-31
 
>  <G-TOT>  (77)
-44.79
 
>  <RESIDUE_1>  (77)
ASN(142)A
 
>  <RESIDUE_2>  (77)
GLU(166)A
 
>  <RESIDUE_3>  (77)
GLN(189)A
 
>  <original SMILES>  (77)
C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (77)
x0072_0
 
>  <ref_pdb>  (77)
x1093_0
 
$$$$
ADA-UNI-f8e79267-9
  THINK    52020    3D                        ADA-UNI-F8E79267-9(17)
 
 43 45                        999 V2000
    6.9862   -1.7678   26.4985 C      0  0  0         999     1
    7.3585   -0.1924   25.6771 S      0  0  0         999     2
    6.6154   -0.1140   24.4578 O      0  0  0         999     3
    6.9980    0.8950   26.5329 O      0  0  0           1  1823
    8.9636   -0.1191   25.3335 N      0  0  0         999  1823
    9.3308   -1.2051   24.4453 C      0  0  0         999     6
    8.5061   -1.1336   23.1669 C      0  1  0         999     7
    8.8578   -2.2672   22.2078 C      0  0  0         999     8
    9.3824   -0.8583   21.9481 C      0  2  0         999     9
    8.6134   -0.1762   20.8597 C      0  0  0         999    10
    8.4923    1.0256   20.8756 O      0  0  0           1  1621
    8.0559   -0.9036   19.8613 N      0  0  0         999    12
    7.3219   -0.2485   18.8233 C      0  0  0         999    13
    7.1730    1.1480   18.8356 C      0  0  0         999    14
    6.4363    1.7422   17.7959 C      0  0  0         999    15
    5.8944    0.9188   16.7880 C      0  0  0         999    16
    6.0420   -0.4260   16.7730 N      0  0  0           1  1344
    6.7426   -1.0001   17.7803 C      0  0  0         999    18
   10.8383   -0.5608   22.1297 C      0  0  0         999    19
   11.7940   -1.5698   21.9147 C      0  0  0         999    20
   13.1627   -1.2917   22.0861 C      0  0  0         999    21
   13.5768   -0.0047   22.4726 C      0  0  0         999    22
   12.6209    1.0059   22.6880 C      0  0  0         999    23
   13.1445    2.6382   23.1793 Cl     0  0  0         999    24
   11.2520    0.7283   22.5157 C      0  0  0         999    25
    7.5405   -1.8425   27.4224 H      0  0  0         999    26
    5.9284   -1.8200   26.7102 H      0  0  0         999    27
    7.2622   -2.5849   25.8481 H      0  0  0         999    28
    9.1686    0.7544   24.8916 H      0  0  0         999    29
    9.1467   -2.1484   24.9381 H      0  0  0         999    30
   10.3797   -1.1278   24.1998 H      0  0  0         999    31
    7.4962   -0.7517   23.1996 H      0  0  0         999    32
    8.0297   -2.5090   21.5579 H      0  0  0         999    33
    9.5387   -3.0445   22.5217 H      0  0  0         999    34
    8.1545   -1.8685   19.8509 H      0  0  0         999    35
    7.5987    1.7307   19.5983 H      0  0  0         999    36
    6.2920    2.7822   17.7707 H      0  0  0         999    37
    5.3505    1.3708   16.0117 H      0  0  0         999    38
    6.8586   -2.0438   17.7845 H      0  0  0         999    39
   11.4859   -2.5312   21.6262 H      0  0  0         999    40
   13.8754   -2.0461   21.9253 H      0  0  0         999    41
   14.5983    0.2023   22.6004 H      0  0  0         999    42
   10.5393    1.4827   22.6750 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  2  0
  2  5  1  0
  5  6  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7  9  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 19  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 35  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 16 17  2  0
 16 38  1  0
 17 18  1  0
 18 39  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
 23 25  1  0
 23 24  1  0
 25 43  1  0
M  END
>  <Name>  (78)
ADA-UNI-f8e79267-9
 
>  <G-TOT>  (78)
-44.777
 
>  <RESIDUE_1>  (78)
SER(144)A
 
>  <RESIDUE_2>  (78)
GLU(166)A
 
>  <RESIDUE_3>  (78)
GLN(189)A
 
>  <original SMILES>  (78)
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (78)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (78)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-27
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-27(27)
 
 62 64                        999 V2000
    5.3558   -2.3733   19.8121 C      0  0  0         999     1
    5.5469   -1.0519   19.7400 C      0  0  0         999     2
    6.3804   -0.3589   20.7724 C      0  0  0         999     3
    6.5467    0.8360   20.7118 O      0  0  0         999  1621
    6.9484   -1.0719   21.7749 N      0  0  0         999     5
    6.7524   -2.4869   21.8407 C      0  0  0         999     6
    6.0293   -3.2254   20.9702 N      0  0  0           1  1335
    6.0677   -4.4733   21.3362 O      0  0  0         999     8
    6.8228   -4.6181   22.4726 C      0  0  0         999     9
    7.2955   -3.3705   22.8516 C      0  0  0         999    10
    7.0916   -5.9073   23.1845 C      0  0  0         999    11
    6.3918   -7.0407   22.4461 C      0  0  0         999    12
    8.5917   -6.1691   23.2098 C      0  0  0         999    13
    6.5634   -5.8235   24.6105 C      0  0  0         999    14
    7.7417   -0.4114   22.7645 C      0  2  0         999    15
    8.3821    0.8031   22.1679 C      0  0  0         999    16
    8.6561    0.8137   20.9914 O      0  0  0           1  1621
    8.6527    1.8821   22.9416 N      0  0  0         999  1309
    9.2646    3.0393   22.3660 C      0  0  0         999    19
    9.4601    4.1026   23.4387 C      0  0  0         999    20
   10.6175    2.6573   21.7800 C      0  0  0         999    21
    8.3710    3.5900   21.2626 C      0  0  0         999    22
    6.8684   -0.0013   23.9090 C      0  0  0         999    23
    7.3901    0.0767   25.2165 C      0  0  0         999    24
    6.6469    0.4340   26.2888 N      0  0  0           1  1823
    5.3394    0.7261   26.0877 C      0  0  0         999    26
    4.7411    0.6785   24.8119 C      0  0  0         999    27
    3.3818    0.9983   24.6481 C      0  0  0         999    28
    2.7959    0.9508   23.3697 C      0  0  0         999    29
    3.5689    0.5835   22.2542 C      0  0  0         999    30
    4.9299    0.2632   22.4173 C      0  0  0         999    31
    5.5160    0.3116   23.6955 C      0  0  0         999    32
    4.7711   -2.8593   19.0879 H      0  0  0         999    33
    5.7902   -2.9248   20.5927 H      0  0  0         999    34
    5.1124   -0.5004   18.9593 H      0  0  0         999    35
    7.9012   -3.1256   23.6735 H      0  0  0         999    36
    6.5767   -7.9786   22.9485 H      0  0  0         999    37
    6.7680   -7.0957   21.4353 H      0  0  0         999    38
    5.3289   -6.8504   22.4227 H      0  0  0         999    39
    8.7960   -7.0978   23.7217 H      0  0  0         999    40
    8.9618   -6.2295   22.1970 H      0  0  0         999    41
    9.0878   -5.3597   23.7247 H      0  0  0         999    42
    6.7540   -6.7508   25.1301 H      0  0  0         999    43
    5.4997   -5.6377   24.5880 H      0  0  0         999    44
    7.0573   -5.0146   25.1284 H      0  0  0         999    45
    8.5079   -1.0845   23.1196 H      0  0  0         999    46
    8.4311    1.8695   23.8859 H      0  0  0         999    47
    8.5059    4.3809   23.8612 H      0  0  0         999    48
    9.9248    4.9730   22.9996 H      0  0  0         999    49
   10.0967    3.7118   24.2186 H      0  0  0         999    50
   10.4901    1.9031   21.0176 H      0  0  0         999    51
   11.0792    3.5316   21.3454 H      0  0  0         999    52
   11.2510    2.2703   22.5644 H      0  0  0         999    53
    8.2265    2.8424   20.4966 H      0  0  0         999    54
    8.8353    4.4628   20.8279 H      0  0  0         999    55
    7.4136    3.8642   21.6804 H      0  0  0         999    56
    8.4037   -0.1536   25.3648 H      0  0  0         999    57
    4.7497    0.9982   26.9127 H      0  0  0         999    58
    2.8034    1.2728   25.4804 H      0  0  0         999    59
    1.7807    1.1898   23.2488 H      0  0  0         999    60
    3.1313    0.5481   21.3004 H      0  0  0         999    61
    5.5078   -0.0119   21.5849 H      0  0  0         999    62
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 23  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 24  1  0
 23 32  2  0
 24 25  2  0
 24 57  1  0
 25 26  1  0
 26 27  2  0
 26 58  1  0
 27 28  1  0
 27 32  1  0
 28 29  2  0
 28 59  1  0
 29 30  1  0
 29 60  1  0
 30 31  2  0
 30 61  1  0
 31 32  1  0
 31 62  1  0
M  END
>  <Name>  (79)
ERI-UCB-fbdd3ea1-27
 
>  <G-TOT>  (79)
-44.764
 
>  <RESIDUE_1>  (79)
GLY(143)A
 
>  <RESIDUE_2>  (79)
GLU(166)A
 
>  <RESIDUE_3>  (79)
GLN(189)A
 
>  <original SMILES>  (79)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12
 
>  <ref_mols>  (79)
x0072_0
 
>  <ref_pdb>  (79)
x1093_0
 
$$$$
CHR-SOS-54d5cf3e-8
  THINK    52020    3D                        CHR-SOS-54D5CF3E-8(19)
 
 46 48                        999 V2000
    5.1766   -6.1164   20.4595 C      0  0  0         999     1
    6.1686   -5.4763   21.3801 C      0  0  0         999     2
    6.5563   -5.9213   22.6465 N      0  0  0           1  1309
    7.4524   -5.1211   23.2263 N      0  0  0         999  1823
    7.6945   -4.1260   22.3394 C      0  0  0         999     5
    6.8997   -4.3107   21.1537 C      0  0  0         999     6
    8.6514   -2.9963   22.5608 C      0  0  0         999     7
    9.4262   -2.0817   22.7401 C      0  0  0         999     8
   10.3831   -0.9519   22.9615 C      0  0  0         999     9
   10.9041   -0.4543   21.6197 C      0  0  0         999    10
    9.7682    0.0478   20.7838 C      0  0  0         999    11
    9.4457    1.2098   20.8532 O      0  0  0           1  1621
    9.1064   -0.7955   19.9549 N      0  0  0         999    13
    8.0221   -0.3107   19.1586 C      0  0  0         999    14
    7.6350    1.0370   19.2362 C      0  0  0         999    15
    6.5585    1.4615   18.4377 C      0  0  0         999    16
    5.9277    0.5268   17.5916 C      0  0  0         999    17
    6.3035   -0.7705   17.5130 N      0  0  0           1  1344
    7.3338   -1.1824   18.2900 C      0  0  0         999    19
    9.6688    0.1827   23.6840 C      0  0  0         999    20
   10.6406    1.3251   23.9485 C      0  0  0         999    21
   11.7950    0.8372   24.8139 C      0  0  0         999    22
   12.5368   -0.2888   24.1062 C      0  0  0         999    23
   11.5897   -1.4522   23.8437 C      0  0  0         999    24
    4.7859   -7.0068   20.9295 H      0  0  0         999    25
    4.3679   -5.4270   20.2668 H      0  0  0         999    26
    5.6600   -6.3784   19.5300 H      0  0  0         999    27
    6.2102   -6.7273   23.0607 H      0  0  0         999    28
    6.8756   -3.6987   20.3009 H      0  0  0         999    29
   11.6092    0.3471   21.7842 H      0  0  0         999    30
   11.3972   -1.2650   21.1040 H      0  0  0         999    31
    9.3682   -1.7280   19.9018 H      0  0  0         999    32
    8.1345    1.7075   19.8714 H      0  0  0         999    33
    6.2298    2.4581   18.4710 H      0  0  0         999    34
    5.1283    0.8530   16.9941 H      0  0  0         999    35
    7.6310   -2.1884   18.2437 H      0  0  0         999    36
    8.8539    0.5401   23.0720 H      0  0  0         999    37
    9.2788   -0.1803   24.6234 H      0  0  0         999    38
   10.1235    2.1243   24.4586 H      0  0  0         999    39
   11.0273    1.6911   23.0088 H      0  0  0         999    40
   12.4760    1.6553   24.9968 H      0  0  0         999    41
   11.4087    0.4754   25.7553 H      0  0  0         999    42
   13.3539   -0.6252   24.7272 H      0  0  0         999    43
   12.9270    0.0743   23.1668 H      0  0  0         999    44
   12.1183   -2.2344   23.3190 H      0  0  0         999    45
   11.2173   -1.8344   24.7827 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  6  2  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  6 29  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
  9 24  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 33  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  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
 24 45  1  0
 24 46  1  0
M  END
>  <Name>  (80)
CHR-SOS-54d5cf3e-8
 
>  <G-TOT>  (80)
-44.741
 
>  <RESIDUE_1>  (80)
ASN(142)A
 
>  <RESIDUE_2>  (80)
SER(144)A
 
>  <RESIDUE_3>  (80)
GLU(166)A
 
>  <original SMILES>  (80)
Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1
 
>  <ref_mols>  (80)
x0678_0,x0946_0
 
>  <ref_pdb>  (80)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-13
  THINK    52020    3D                        BEN-VAN-D2B455E2-13(22)
 
 52 54                        999 V2000
    5.4560   -7.0854   23.3267 C      0  0  0         999     1
    6.1750   -7.0126   22.2017 C      0  0  0         999     2
    6.9445   -5.7679   21.8843 C      0  0  0         999     3
    7.5833   -5.6971   20.8615 O      0  0  0           1   312
    6.9239   -4.7211   22.7445 N      0  0  0           1  1309
    7.6204   -3.5947   22.4573 C      0  0  0         999     6
    8.2608   -3.5187   21.4357 O      0  0  0         999  1621
    7.5903   -2.4447   23.4155 C      0  1  0         999     8
    6.2502   -2.4428   24.1805 C      0  0  0         999     9
    5.6757   -1.0114   24.1254 C      0  0  0         999    10
    6.6217   -0.1637   23.2478 C      0  0  0         999    11
    7.6644   -1.1175   22.6335 C      0  2  0         999    12
    9.0323   -0.5261   22.7779 C      0  0  0         999    13
   10.1846   -1.2617   22.9213 C      0  0  0         999    14
   11.5413   -0.2811   23.0576 S      0  0  0         999    15
   10.6578    1.1416   22.9324 C      0  0  0         999    16
   11.2154    2.4032   22.9732 F      0  0  0         999    17
    9.3122    0.8985   22.7844 C      0  0  0         999    18
    8.3173    1.9177   22.6536 N      0  0  0         999    19
    8.6989    3.2958   22.6717 C      0  0  0         999    20
   10.0460    3.6725   22.8119 C      0  0  0         999    21
   10.3737    5.0437   22.8113 C      0  0  0         999    22
   11.7480    5.4157   22.9468 N      0  0  0           3  1624
   12.7529    4.4058   23.0711 C      0  0  0         999    24
   13.2579    4.0127   21.6888 C      0  0  0         999    25
    9.4497    6.0247   22.6889 N      0  0  0         999    26
    8.1501    5.6624   22.5646 C      0  0  0         999    27
    7.7387    4.3137   22.5496 C      0  0  0         999    28
    6.2889    3.9693   22.4049 C      0  0  0         999    29
    5.0780    3.6820   22.2841 N      0  0  0         999  1335
    4.9164   -7.9584   23.5493 H      0  0  0         999    31
    5.4310   -6.2696   23.9873 H      0  0  0         999    32
    6.2001   -7.8282   21.5409 H      0  0  0         999    33
    6.4111   -4.7782   23.5660 H      0  0  0         999    34
    8.4154   -2.5155   24.1090 H      0  0  0         999    35
    6.4213   -2.7242   25.2093 H      0  0  0         999    36
    5.5611   -3.1348   23.7187 H      0  0  0         999    37
    4.6919   -1.0334   23.6800 H      0  0  0         999    38
    5.6219   -0.5956   25.1209 H      0  0  0         999    39
    6.0557    0.3102   22.4591 H      0  0  0         999    40
    7.1143    0.5847   23.8507 H      0  0  0         999    41
    7.4422   -1.2885   21.5904 H      0  0  0         999    42
   10.2133   -2.3112   22.9433 H      0  0  0         999    43
    7.3836    1.6741   22.5527 H      0  0  0         999    44
   10.7959    2.9447   22.9153 H      0  0  0         999    45
   11.9984    6.3528   22.9548 H      0  0  0         999    46
   12.3318    3.5390   23.5590 H      0  0  0         999    47
   13.5748    4.7864   23.6596 H      0  0  0         999    48
   14.0175    3.2498   21.7761 H      0  0  0         999    49
   12.4349    3.6329   21.1015 H      0  0  0         999    50
   13.6763    4.8803   21.2001 H      0  0  0         999    51
    7.4222    6.4139   22.4756 H      0  0  0         999    52
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 34  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 11 41  1  0
 12 13  1  0
 12 42  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 14 43  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  2  0
 20 28  1  0
 21 22  1  0
 21 45  1  0
 22 23  1  0
 22 26  2  0
 23 24  1  0
 23 46  1  0
 24 25  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 27  1  0
 27 28  2  0
 27 52  1  0
 28 29  1  0
 29 30  3  0
M  END
>  <Name>  (81)
BEN-VAN-d2b455e2-13
 
>  <G-TOT>  (81)
-44.735
 
>  <RESIDUE_1>  (81)
HIS(41)A
 
>  <RESIDUE_2>  (81)
ASN(142)A
 
>  <RESIDUE_3>  (81)
GLU(166)A
 
>  <original SMILES>  (81)
C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N
 
>  <ref_mols>  (81)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (81)
x1093_0
 
$$$$
NIM-NMI-8bb27a2b-1
  THINK    52020    3D                        NIM-NMI-8BB27A2B-1(82)
 
 60 62                        999 V2000
    6.2933    1.3223   18.4049 C      0  0  0         999     1
    6.9869    0.9153   19.4730 C      0  0  0         999     2
    6.3140    0.1096   20.5400 C      0  0  0         999     3
    5.1450   -0.1760   20.4338 O      0  0  0         999  1621
    7.0155   -0.2992   21.6248 N      0  0  0         999     5
    8.3975    0.0464   21.7492 C      0  0  0         999     6
    9.1102    0.7807   20.8671 N      0  0  0           1  1621
   10.3319    0.8966   21.2991 O      0  0  0         999  1335
   10.4835    0.2402   22.4940 C      0  0  0         999     9
    9.2695   -0.3323   22.8414 C      0  0  0         999    10
   11.7493    0.1555   23.2894 C      0  0  0         999    11
   12.8484    0.9168   22.5612 C      0  0  0         999    12
   11.5270    0.7763   24.6625 C      0  0  0         999    13
   12.1562   -1.3035   23.4481 C      0  0  0         999    14
    6.3763   -1.0738   22.6426 C      0  2  0         999    15
    6.5421   -2.5313   22.3443 C      0  0  0         999    16
    6.6274   -2.8975   21.1965 O      0  0  0           1  1335
    6.5965   -3.4326   23.3545 N      0  0  0         999    18
    6.7547   -4.8237   23.0637 C      0  0  0         999    19
    5.3835   -5.4678   22.9088 C      0  0  0         999    20
    5.5372   -6.9428   22.5632 C      0  0  0         999    21
    6.3048   -7.0940   21.2570 C      0  0  0         999    22
    7.6880   -6.4713   21.3903 C      0  0  0         999    23
    7.5625   -4.9900   21.7205 C      0  0  0         999    24
    6.9990   -0.7637   23.9679 C      0  0  0         999    25
    8.1023   -1.5038   24.4217 C      0  0  0         999    26
    8.6455   -1.1774   25.6763 C      0  0  0         999    27
    8.0716   -0.1212   26.4128 C      0  0  0         999    28
    7.0115    0.5951   25.9741 N      0  0  0           1  1823
    6.4810    0.2737   24.7700 C      0  0  0         999    30
    6.7659    1.8875   17.6567 H      0  0  0         999    31
    5.2770    1.0768   18.3143 H      0  0  0         999    32
    8.0037    1.1606   19.5636 H      0  0  0         999    33
    9.0383   -0.9024   23.6926 H      0  0  0         999    34
   13.7688    0.8645   23.1238 H      0  0  0         999    35
   12.5552    1.9501   22.4494 H      0  0  0         999    36
   13.0003    0.4799   21.5851 H      0  0  0         999    37
   12.4349    0.7201   25.2445 H      0  0  0         999    38
   11.2401    1.8107   24.5455 H      0  0  0         999    39
   10.7399    0.2418   25.1736 H      0  0  0         999    40
   13.0689   -1.3718   24.0214 H      0  0  0         999    41
   12.3126   -1.7397   22.4723 H      0  0  0         999    42
   11.3713   -1.8411   23.9590 H      0  0  0         999    43
    5.3249   -0.8301   22.6728 H      0  0  0         999    44
    6.5275   -3.1345   24.2749 H      0  0  0         999    45
    7.2907   -5.3029   23.8699 H      0  0  0         999    46
    4.8362   -5.3723   23.8350 H      0  0  0         999    47
    4.8410   -4.9697   22.1193 H      0  0  0         999    48
    4.5599   -7.3895   22.4581 H      0  0  0         999    49
    6.0759   -7.4417   23.3550 H      0  0  0         999    50
    6.4059   -8.1427   21.0202 H      0  0  0         999    51
    5.7644   -6.5990   20.4641 H      0  0  0         999    52
    8.2238   -6.5861   20.4596 H      0  0  0         999    53
    8.2305   -6.9696   22.1798 H      0  0  0         999    54
    8.5476   -4.5636   21.8387 H      0  0  0         999    55
    7.0423   -4.4840   20.9209 H      0  0  0         999    56
    8.5101   -2.2781   23.8412 H      0  0  0         999    57
    9.4648   -1.7108   26.0586 H      0  0  0         999    58
    8.4862    0.1201   27.3468 H      0  0  0         999    59
    5.6534    0.8177   24.4208 H      0  0  0         999    60
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 34  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 16  1  0
 15 25  1  0
 15 44  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 45  1  0
 19 20  1  0
 19 24  1  0
 19 46  1  0
 20 21  1  0
 20 47  1  0
 20 48  1  0
 21 22  1  0
 21 49  1  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 57  1  0
 27 28  1  0
 27 58  1  0
 28 29  2  0
 28 59  1  0
 29 30  1  0
 30 60  1  0
M  END
>  <Name>  (82)
NIM-NMI-8bb27a2b-1
 
>  <G-TOT>  (82)
-44.696
 
>  <RESIDUE_1>  (82)
GLY(143)A
 
>  <RESIDUE_2>  (82)
GLU(166)A
 
>  <RESIDUE_3>  (82)
GLN(189)A
 
>  <original SMILES>  (82)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1
 
>  <ref_mols>  (82)
x0434_0
 
>  <ref_pdb>  (82)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-5
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-5(82)
 
 60 62                        999 V2000
    6.2933    1.3223   18.4049 C      0  0  0         999     1
    6.9869    0.9153   19.4730 C      0  0  0         999     2
    6.3140    0.1096   20.5400 C      0  0  0         999     3
    5.1450   -0.1760   20.4338 O      0  0  0         999  1621
    7.0155   -0.2992   21.6248 N      0  0  0         999     5
    8.3975    0.0464   21.7492 C      0  0  0         999     6
    9.1102    0.7807   20.8671 N      0  0  0           1  1621
   10.3319    0.8966   21.2991 O      0  0  0         999  1335
   10.4835    0.2402   22.4940 C      0  0  0         999     9
    9.2695   -0.3323   22.8414 C      0  0  0         999    10
   11.7493    0.1555   23.2894 C      0  0  0         999    11
   12.8484    0.9168   22.5612 C      0  0  0         999    12
   11.5270    0.7763   24.6625 C      0  0  0         999    13
   12.1562   -1.3035   23.4481 C      0  0  0         999    14
    6.3763   -1.0738   22.6426 C      0  2  0         999    15
    6.5421   -2.5313   22.3443 C      0  0  0         999    16
    6.6274   -2.8975   21.1965 O      0  0  0           1  1335
    6.5965   -3.4326   23.3545 N      0  0  0         999    18
    6.7547   -4.8237   23.0637 C      0  0  0         999    19
    5.3835   -5.4678   22.9088 C      0  0  0         999    20
    5.5372   -6.9428   22.5632 C      0  0  0         999    21
    6.3048   -7.0940   21.2570 C      0  0  0         999    22
    7.6880   -6.4713   21.3903 C      0  0  0         999    23
    7.5625   -4.9900   21.7205 C      0  0  0         999    24
    6.9990   -0.7637   23.9679 C      0  0  0         999    25
    8.1023   -1.5038   24.4217 C      0  0  0         999    26
    8.6455   -1.1774   25.6763 C      0  0  0         999    27
    8.0716   -0.1212   26.4128 C      0  0  0         999    28
    7.0115    0.5951   25.9741 N      0  0  0           1  1823
    6.4810    0.2737   24.7700 C      0  0  0         999    30
    6.7659    1.8875   17.6567 H      0  0  0         999    31
    5.2770    1.0768   18.3143 H      0  0  0         999    32
    8.0037    1.1606   19.5636 H      0  0  0         999    33
    9.0383   -0.9024   23.6926 H      0  0  0         999    34
   13.7688    0.8645   23.1238 H      0  0  0         999    35
   12.5552    1.9501   22.4494 H      0  0  0         999    36
   13.0003    0.4799   21.5851 H      0  0  0         999    37
   12.4349    0.7201   25.2445 H      0  0  0         999    38
   11.2401    1.8107   24.5455 H      0  0  0         999    39
   10.7399    0.2418   25.1736 H      0  0  0         999    40
   13.0689   -1.3718   24.0214 H      0  0  0         999    41
   12.3126   -1.7397   22.4723 H      0  0  0         999    42
   11.3713   -1.8411   23.9590 H      0  0  0         999    43
    5.3249   -0.8301   22.6728 H      0  0  0         999    44
    6.5275   -3.1345   24.2749 H      0  0  0         999    45
    7.2907   -5.3029   23.8699 H      0  0  0         999    46
    4.8362   -5.3723   23.8350 H      0  0  0         999    47
    4.8410   -4.9697   22.1193 H      0  0  0         999    48
    4.5599   -7.3895   22.4581 H      0  0  0         999    49
    6.0759   -7.4417   23.3550 H      0  0  0         999    50
    6.4059   -8.1427   21.0202 H      0  0  0         999    51
    5.7644   -6.5990   20.4641 H      0  0  0         999    52
    8.2238   -6.5861   20.4596 H      0  0  0         999    53
    8.2305   -6.9696   22.1798 H      0  0  0         999    54
    8.5476   -4.5636   21.8387 H      0  0  0         999    55
    7.0423   -4.4840   20.9209 H      0  0  0         999    56
    8.5101   -2.2781   23.8412 H      0  0  0         999    57
    9.4648   -1.7108   26.0586 H      0  0  0         999    58
    8.4862    0.1201   27.3468 H      0  0  0         999    59
    5.6534    0.8177   24.4208 H      0  0  0         999    60
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 34  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 16  1  0
 15 25  1  0
 15 44  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 45  1  0
 19 20  1  0
 19 24  1  0
 19 46  1  0
 20 21  1  0
 20 47  1  0
 20 48  1  0
 21 22  1  0
 21 49  1  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 57  1  0
 27 28  1  0
 27 58  1  0
 28 29  2  0
 28 59  1  0
 29 30  1  0
 30 60  1  0
M  END
>  <Name>  (83)
ERI-UCB-fbdd3ea1-5
 
>  <G-TOT>  (83)
-44.696
 
>  <RESIDUE_1>  (83)
GLY(143)A
 
>  <RESIDUE_2>  (83)
GLU(166)A
 
>  <RESIDUE_3>  (83)
GLN(189)A
 
>  <original SMILES>  (83)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1
 
>  <ref_mols>  (83)
x0072_0
 
>  <ref_pdb>  (83)
x1093_0
 
$$$$
PHI-UNK-c3ab17cb-1
  THINK    52020    3D                        PHI-UNK-C3AB17CB-1(1)
 
 38 39                        999 V2000
    7.9506   -5.9945   21.1343 N      0  0  0           1   312
    7.8966   -4.9960   21.8847 C      0  0  0         999     2
    7.8318   -3.8005   22.7832 C      0  0  0         999     3
    8.5973   -3.7638   23.9620 C      0  0  0         999     4
    8.5362   -2.6407   24.8075 C      0  0  0         999     5
    7.7092   -1.5534   24.4749 C      0  0  0         999     6
    7.6442   -0.3586   25.3745 C      0  0  0         999     7
    8.3823   -0.3243   26.5101 N      0  0  0         999     8
    6.9334    0.5755   25.0875 O      0  0  0           1  1823
    6.9421   -1.5889   23.2946 C      0  0  0         999    10
    6.0604   -0.4323   22.9398 C      0  0  0         999    11
    5.9480   -0.3318   21.5176 N      0  0  0         999    12
    4.8147    0.1725   20.9718 C      0  0  0         999    13
    3.9089    0.5330   21.6854 O      0  0  0         999    14
    4.6851    0.2826   19.4844 C      0  0  0         999    15
    5.5095   -0.8367   18.8252 C      0  0  0         999    16
    5.8011   -0.5806   17.3230 C      0  0  0         999    17
    6.1770    0.7391   17.0372 O      0  0  0           1  1344
    5.3883    1.7895   17.5268 C      0  0  0         999    19
    5.0974    1.6968   19.0495 C      0  0  0         999    20
    7.0043   -2.7117   22.4488 C      0  0  0         999    21
    9.2155   -4.5752   24.2117 H      0  0  0         999    22
    9.1082   -2.6145   25.6873 H      0  0  0         999    23
    8.3403    0.4500   27.0929 H      0  0  0         999    24
    8.9531   -1.0741   26.7403 H      0  0  0         999    25
    6.4885    0.4785   23.3311 H      0  0  0         999    26
    5.0802   -0.5823   23.3684 H      0  0  0         999    27
    6.6772   -0.6224   20.9482 H      0  0  0         999    28
    3.6472    0.1370   19.2232 H      0  0  0         999    29
    4.9796   -1.7723   18.9276 H      0  0  0         999    30
    6.4517   -0.9190   19.3469 H      0  0  0         999    31
    6.5857   -1.2484   16.9977 H      0  0  0         999    32
    4.9076   -0.8081   16.7607 H      0  0  0         999    33
    5.8824    2.7273   17.3192 H      0  0  0         999    34
    4.4454    1.7793   17.0001 H      0  0  0         999    35
    4.3077    2.3894   19.3019 H      0  0  0         999    36
    5.9894    1.9783   19.5894 H      0  0  0         999    37
    6.4333   -2.7376   21.5680 H      0  0  0         999    38
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7  9  2  0
  8 24  1  0
  8 25  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 20  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 17 33  1  0
 18 19  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
M  END
>  <Name>  (84)
PHI-UNK-c3ab17cb-1
 
>  <G-TOT>  (84)
-44.687
 
>  <RESIDUE_1>  (84)
HIS(41)A
 
>  <RESIDUE_2>  (84)
SER(144)A
 
>  <RESIDUE_3>  (84)
GLN(189)A
 
>  <original SMILES>  (84)
N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1
 
>  <ref_mols>  (84)
x0104_0,x1093_0,x1249_0
 
>  <ref_pdb>  (84)
x1093_0
 
$$$$
CHR-SOS-b301fc01-2
  THINK    52020    3D                        CHR-SOS-B301FC01-2(3)
 
 45 47                        999 V2000
    8.6072    1.2505   20.5297 O      0  0  0           1  1621
    8.3328    0.3548   21.2924 C      0  0  0         999     2
    7.4808   -0.6258   20.9073 N      0  0  0         999     3
    6.9063   -0.6005   19.5980 C      0  0  0         999     4
    6.0102   -1.6055   19.1993 C      0  0  0         999     5
    5.4790   -1.5383   17.8993 C      0  0  0         999     6
    5.8559   -0.4672   17.0638 C      0  0  0         999     7
    6.7153    0.5039   17.4493 N      0  0  0           1  1344
    7.2357    0.4337   18.6980 C      0  0  0         999     9
    8.9342    0.3283   22.6631 C      0  0  0         999    10
    7.9670   -0.3357   23.6342 C      0  0  0         999    11
    7.7093   -1.7451   23.2003 C      0  0  0         999    12
    7.5008   -2.8862   22.8489 C      0  0  0         999    13
    7.2431   -4.2955   22.4150 C      0  0  0         999    14
    6.2176   -5.0440   23.0151 C      0  0  0         999    15
    6.0213   -6.3652   22.5762 C      0  0  0         999    16
    6.8471   -6.8729   21.5527 C      0  0  0         999    17
    7.8319   -6.1505   20.9709 N      0  0  0           1   312
    8.0284   -4.8810   21.4008 C      0  0  0         999    19
    8.5721   -0.3348   25.0319 C      0  0  0         999    20
    7.5995   -0.9637   26.0209 C      0  0  0         999    21
    6.2978   -0.1735   26.0453 C      0  0  0         999    22
    5.6631   -0.1723   24.6610 C      0  0  0         999    23
    6.6105    0.4669   23.6542 C      0  0  0         999    24
    7.2605   -1.3451   21.5198 H      0  0  0         999    25
    5.7448   -2.3837   19.8524 H      0  0  0         999    26
    4.8125   -2.2737   17.5564 H      0  0  0         999    27
    5.4503   -0.4209   16.0965 H      0  0  0         999    28
    7.9094    1.1773   19.0073 H      0  0  0         999    29
    9.8580   -0.2305   22.6386 H      0  0  0         999    30
    9.1334    1.3388   22.9882 H      0  0  0         999    31
    5.6155   -4.6295   23.7689 H      0  0  0         999    32
    5.2720   -6.9638   23.0037 H      0  0  0         999    33
    6.6904   -7.8585   21.2264 H      0  0  0         999    34
    8.7941   -4.3118   20.9624 H      0  0  0         999    35
    9.4916   -0.9013   25.0244 H      0  0  0         999    36
    8.7802    0.6818   25.3314 H      0  0  0         999    37
    8.0394   -0.9599   27.0073 H      0  0  0         999    38
    7.3950   -1.9817   25.7239 H      0  0  0         999    39
    5.6171   -0.6264   26.7509 H      0  0  0         999    40
    6.5017    0.8434   26.3467 H      0  0  0         999    41
    4.7405    0.3884   24.6905 H      0  0  0         999    42
    5.4550   -1.1888   24.3615 H      0  0  0         999    43
    6.1625    0.4396   22.6719 H      0  0  0         999    44
    6.8008    1.4918   23.9367 H      0  0  0         999    45
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
M  END
>  <Name>  (85)
CHR-SOS-b301fc01-2
 
>  <G-TOT>  (85)
-44.67
 
>  <RESIDUE_1>  (85)
HIS(41)A
 
>  <RESIDUE_2>  (85)
SER(144)A
 
>  <RESIDUE_3>  (85)
GLU(166)A
 
>  <original SMILES>  (85)
O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (85)
x0678_0,x0946_0
 
>  <ref_pdb>  (85)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-6
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-6(1)
 
 57 59                        999 V2000
    5.3714   -1.2006   19.8626 C      0  0  0         999     1
    5.8732    0.0180   20.0877 C      0  0  0         999     2
    7.0014    0.1959   21.0555 C      0  0  0         999     3
    7.4547    1.2969   21.2588 O      0  0  0         999     4
    7.5140   -0.8780   21.7033 N      0  0  0         999     5
    6.9726   -2.1792   21.4618 C      0  0  0         999     6
    5.9560   -2.4679   20.6195 N      0  0  0         999     7
    5.7282   -3.7484   20.6503 O      0  0  0           1  1335
    6.5889   -4.3693   21.5202 C      0  0  0         999     9
    7.4208   -3.4106   22.0789 C      0  0  0         999    10
    6.6239   -5.8359   21.8163 C      0  0  0         999    11
    5.5489   -6.5370   20.9965 C      0  0  0         999    12
    7.9907   -6.3957   21.4437 C      0  0  0         999    13
    6.3656   -6.0643   23.2999 C      0  0  0         999    14
    8.5938   -0.7108   22.6257 C      0  2  0         999    15
    9.4393    0.4509   22.2062 C      0  0  0         999    16
    8.9308    1.3737   21.6153 O      0  0  0           1  1621
   10.7649    0.4671   22.4871 N      0  0  0         999    18
   11.5675    1.5798   22.0835 C      0  0  0         999    19
   12.7346    1.7627   23.0757 C      0  0  0         999    20
   12.7869    3.2527   23.4752 C      0  0  0         999    21
   11.5932    3.9585   22.7968 C      0  0  0         999    22
   10.7254    2.8703   22.1351 C      0  0  0         999    23
    8.0435   -0.4567   23.9946 C      0  0  0         999    24
    7.7804   -1.5298   24.8614 C      0  0  0         999    25
    7.2576   -1.2375   26.1334 C      0  0  0         999    26
    7.0340    0.1090   26.4852 C      0  0  0         999    27
    7.2919    1.1434   25.6522 N      0  0  0           1  1823
    7.7857    0.8618   24.4226 C      0  0  0         999    29
    4.5801   -1.3252   19.1841 H      0  0  0         999    30
    5.7686   -2.0328   20.3645 H      0  0  0         999    31
    5.4762    0.8502   19.5857 H      0  0  0         999    32
    8.1901   -3.5449   22.7807 H      0  0  0         999    33
    5.5620   -7.5974   21.1998 H      0  0  0         999    34
    5.7349   -6.3713   19.9456 H      0  0  0         999    35
    4.5807   -6.1344   21.2565 H      0  0  0         999    36
    8.0259   -7.4546   21.6540 H      0  0  0         999    37
    8.1692   -6.2334   20.3911 H      0  0  0         999    38
    8.7530   -5.8909   22.0182 H      0  0  0         999    39
    6.3895   -7.1213   23.5207 H      0  0  0         999    40
    5.3959   -5.6660   23.5598 H      0  0  0         999    41
    7.1263   -5.5604   23.8777 H      0  0  0         999    42
    9.1961   -1.6074   22.6409 H      0  0  0         999    43
   11.1691   -0.2758   22.9616 H      0  0  0         999    44
   11.9477    1.4222   21.0851 H      0  0  0         999    45
   13.6623    1.4844   22.5975 H      0  0  0         999    46
   12.5736    1.1517   23.9513 H      0  0  0         999    47
   12.6983    3.3429   24.5477 H      0  0  0         999    48
   13.7152    3.6928   23.1420 H      0  0  0         999    49
   11.0116    4.4815   23.5413 H      0  0  0         999    50
   11.9491    4.6528   22.0502 H      0  0  0         999    51
   10.4673    3.1743   21.1313 H      0  0  0         999    52
    9.8297    2.7065   22.7152 H      0  0  0         999    53
    7.9684   -2.5202   24.5686 H      0  0  0         999    54
    7.0374   -2.0096   26.8102 H      0  0  0         999    55
    6.6488    0.3194   27.4392 H      0  0  0         999    56
    7.9838    1.6548   23.7637 H      0  0  0         999    57
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 33  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 16  1  0
 15 24  1  0
 15 43  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 44  1  0
 19 20  1  0
 19 23  1  0
 19 45  1  0
 20 21  1  0
 20 46  1  0
 20 47  1  0
 21 22  1  0
 21 48  1  0
 21 49  1  0
 22 23  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 54  1  0
 26 27  1  0
 26 55  1  0
 27 28  2  0
 27 56  1  0
 28 29  1  0
 29 57  1  0
M  END
>  <Name>  (86)
ERI-UCB-fbdd3ea1-6
 
>  <G-TOT>  (86)
-44.644
 
>  <RESIDUE_1>  (86)
GLY(143)A
 
>  <RESIDUE_2>  (86)
GLU(166)A
 
>  <RESIDUE_3>  (86)
GLN(189)A
 
>  <original SMILES>  (86)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCC1)c1cccnc1
 
>  <ref_mols>  (86)
x0072_0
 
>  <ref_pdb>  (86)
x1093_0
 
$$$$
TRY-UNI-9f475305-4
  THINK    52020    3D                        TRY-UNI-9F475305-4(1)
 
 42 44                        999 V2000
    6.8596   -1.6967   25.2685 C      0  0  0         999     1
    7.1521   -0.2770   24.8946 C      0  0  0         999     2
    7.0174    0.8234   25.7457 N      0  0  0           1  1823
    7.3769    1.9618   25.0240 N      0  0  0         999     4
    7.7437    1.5344   23.7011 C      0  0  0         999     5
    8.1984    2.4211   22.5840 C      0  2  0         999     6
    7.7925    1.8113   21.2785 C      0  0  0         999     7
    8.5480    1.0555   20.7154 O      0  0  0           1  1621
    6.5874    2.1049   20.7329 N      0  0  0         999     9
    6.2055    1.5192   19.4855 C      0  0  0         999    10
    7.0727    0.6328   18.8147 C      0  0  0         999    11
    6.7676    0.0553   17.6300 N      0  0  0           1  1344
    5.5712    0.3509   17.0678 C      0  0  0         999    13
    4.6441    1.2223   17.6754 C      0  0  0         999    14
    4.9590    1.8177   18.9077 C      0  0  0         999    15
    3.9965    2.7423   19.5856 C      0  0  0         999    16
    7.5796    3.7253   22.7206 N      0  0  0         999    17
    8.0025    4.3423   24.0676 C      0  0  0         999    18
    7.6147    5.8252   24.2307 C      0  0  0         999    19
    7.6949    6.6144   22.9553 C      0  0  0         999    20
    7.7962    6.0617   21.7329 C      0  0  0         999    21
    7.7685    6.7898   20.7793 F      0  0  0         999    22
    7.9419    4.5839   21.4918 C      0  0  0         999    23
    7.6012    0.1486   23.6420 S      0  0  0         999    24
    7.0508   -2.3345   24.4182 H      0  0  0         999    25
    7.4973   -1.9908   26.0889 H      0  0  0         999    26
    5.8247   -1.7874   25.5637 H      0  0  0         999    27
    9.2730    2.5243   22.6174 H      0  0  0         999    28
    5.9838    2.7124   21.1885 H      0  0  0         999    29
    7.9993    0.4104   19.2556 H      0  0  0         999    30
    5.3249   -0.0852   16.1448 H      0  0  0         999    31
    3.7249    1.4247   17.2099 H      0  0  0         999    32
    4.4231    3.0916   20.5144 H      0  0  0         999    33
    3.0760    2.2155   19.7893 H      0  0  0         999    34
    3.7939    3.5860   18.9426 H      0  0  0         999    35
    7.5582    3.7723   24.8702 H      0  0  0         999    36
    9.0763    4.2633   24.1523 H      0  0  0         999    37
    8.2612    6.2794   24.9672 H      0  0  0         999    38
    6.5993    5.8722   24.5955 H      0  0  0         999    39
    7.6705    7.6621   23.0218 H      0  0  0         999    40
    7.3113    4.2978   20.6631 H      0  0  0         999    41
    8.9686    4.3815   21.2249 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 17  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  2  0
 20 40  1  0
 21 23  1  0
 21 22  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <Name>  (87)
TRY-UNI-9f475305-4
 
>  <G-TOT>  (87)
-44.603
 
>  <RESIDUE_1>  (87)
SER(144)A
 
>  <RESIDUE_2>  (87)
GLU(166)A
 
>  <RESIDUE_3>  (87)
GLN(189)A
 
>  <original SMILES>  (87)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1
 
>  <ref_mols>  (87)
x0104_0,x0161_0
 
>  <ref_pdb>  (87)
x1093_0
 
$$$$
ROB-UNI-b2e39629-6
  THINK    52020    3D                        ROB-UNI-B2E39629-6(51)
 
 42 43                        999 V2000
    6.5858   -7.2405   21.6781 C      0  0  0         999     1
    7.0029   -5.8026   21.6922 C      0  0  0         999     2
    7.6888   -5.3639   20.7998 O      0  0  0           1   312
    6.6111   -4.9938   22.7062 N      0  0  0           1  1309
    7.0151   -3.6219   22.7100 C      0  0  0         999     5
    8.3684   -3.4756   22.0267 C      0  0  0         999     6
    8.7642   -2.0317   22.0280 C      0  0  0         999     7
    7.8939   -0.9429   21.9919 C      0  0  0         999     8
    8.6759    0.2148   22.0029 N      0  0  0         999     9
   10.0292   -0.1309   22.0535 C      0  0  0         999    10
   11.2054    0.6387   22.0882 C      0  0  0         999    11
   11.1222    2.1332   22.0750 C      0  1  0         999    12
   12.2989    2.7188   22.8446 C      0  0  0         999    13
    9.8992    2.5461   22.6907 N      0  0  0           1  1624
    9.3525    1.7814   23.6668 C      0  0  0         999    15
    9.8982    0.7599   24.0107 O      0  0  0         999   312
    8.0725    2.2027   24.3192 C      0  0  0         999    17
   12.4607    0.0046   22.1351 C      0  0  0         999    18
   12.5409   -1.3990   22.1477 C      0  0  0         999    19
   14.1321   -2.2018   22.2073 Cl     0  0  0         999    20
   11.3635   -2.1702   22.1131 C      0  0  0         999    21
   10.1082   -1.5364   22.0668 C      0  0  0         999    22
    5.9815   -7.4523   22.5479 H      0  0  0         999    23
    6.0112   -7.4385   20.7852 H      0  0  0         999    24
    7.4635   -7.8699   21.6880 H      0  0  0         999    25
    6.0604   -5.3426   23.4245 H      0  0  0         999    26
    6.2813   -3.0311   22.1817 H      0  0  0         999    27
    7.0891   -3.2730   23.7296 H      0  0  0         999    28
    8.2969   -3.8278   21.0082 H      0  0  0         999    29
    9.1081   -4.0548   22.5595 H      0  0  0         999    30
    6.8451   -0.9853   21.9620 H      0  0  0         999    31
    8.3317    1.1215   21.9788 H      0  0  0         999    32
   11.1482    2.4860   21.0545 H      0  0  0         999    33
   12.2441    3.7974   22.8384 H      0  0  0         999    34
   12.2716    2.3646   23.8647 H      0  0  0         999    35
   13.2223    2.4044   22.3808 H      0  0  0         999    36
    9.4643    3.3670   22.4117 H      0  0  0         999    37
    7.7902    1.4771   25.0677 H      0  0  0         999    38
    7.2947    2.2692   23.5728 H      0  0  0         999    39
    8.2070    3.1674   24.7857 H      0  0  0         999    40
   13.3388    0.5804   22.1611 H      0  0  0         999    41
   11.4225   -3.2187   22.1215 H      0  0  0         999    42
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 22  2  0
 11 12  1  0
 11 18  2  0
 12 13  1  0
 12 14  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 17  1  0
 15 16  2  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 19 21  2  0
 19 20  1  0
 21 22  1  0
 21 42  1  0
M  END
>  <Name>  (88)
ROB-UNI-b2e39629-6
 
>  <G-TOT>  (88)
-44.592
 
>  <RESIDUE_1>  (88)
HIS(41)A
 
>  <RESIDUE_2>  (88)
ASN(142)A
 
>  <RESIDUE_3>  (88)
GLU(166)A
 
>  <original SMILES>  (88)
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12
 
>  <ref_mols>  (88)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (88)
x1093_0
 
$$$$
NAU-LAT-81109c57-3
  THINK    52020    3D                        NAU-LAT-81109C57-3(1)
 
 44 46                        999 V2000
    9.7568    6.1936   23.3167 C      0  0  0         999     1
    9.6404    4.7013   23.2690 C      0  0  0         999     2
    8.6933    4.1526   23.7812 O      0  0  0         999     3
   10.5977    3.9663   22.6516 N      0  0  0           1  1822
   10.4766    2.5414   22.6121 C      0  0  0         999     5
    9.0061    2.1433   22.6106 C      0  0  0         999     6
    8.9028    0.6498   22.5688 C      0  0  0         999     7
    9.8245   -0.2511   23.1014 C      0  0  0         999     8
    9.3470   -1.5385   22.8396 N      0  0  0         999     9
    8.1302   -1.4594   22.1548 C      0  0  0         999    10
    7.2471   -2.4409   21.6696 C      0  0  0         999    11
    7.5476   -3.8270   21.8567 N      0  0  0           1  1309
    6.2860   -5.2312   21.1634 S      0  0  0         999    13
    5.6021   -4.7204   20.0150 O      0  0  0         999    14
    7.0177   -6.4083   20.8086 O      0  0  0           1   312
    5.0699   -5.6272   22.4523 C      0  0  0         999    16
    5.4223   -5.5163   23.8096 C      0  0  0         999    17
    4.4808   -5.8238   24.8101 C      0  0  0         999    18
    3.1859   -6.2421   24.4539 C      0  0  0         999    19
    2.8317   -6.3532   23.0950 C      0  0  0         999    20
    3.7733   -6.0451   22.0951 C      0  0  0         999    21
    6.0690   -2.0606   21.0006 C      0  0  0         999    22
    5.7723   -0.6984   20.8160 C      0  0  0         999    23
    4.6163   -0.3252   20.1593 F      0  0  0         999    24
    6.6557    0.2854   21.3013 C      0  0  0         999    25
    7.8336   -0.0950   21.9715 C      0  0  0         999    26
   10.6606    6.5041   22.8119 H      0  0  0         999    27
    8.9017    6.6359   22.8263 H      0  0  0         999    28
    9.7895    6.5194   24.3461 H      0  0  0         999    29
   11.3597    4.4036   22.2396 H      0  0  0         999    30
   10.9501    2.1662   21.7163 H      0  0  0         999    31
   10.9620    2.1166   23.4789 H      0  0  0         999    32
    8.5208    2.5618   21.7407 H      0  0  0         999    33
    8.5287    2.5146   23.5061 H      0  0  0         999    34
   10.7134   -0.0078   23.6056 H      0  0  0         999    35
    9.7925   -2.3622   23.0942 H      0  0  0         999    36
    8.3599   -4.0900   22.3181 H      0  0  0         999    37
    6.3892   -5.2041   24.0771 H      0  0  0         999    38
    4.7453   -5.7406   25.8233 H      0  0  0         999    39
    2.4836   -6.4715   25.2004 H      0  0  0         999    40
    1.8655   -6.6661   22.8281 H      0  0  0         999    41
    3.5086   -6.1259   21.0816 H      0  0  0         999    42
    5.4108   -2.7944   20.6386 H      0  0  0         999    43
    6.4352    1.3032   21.1632 H      0  0  0         999    44
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 26  2  0
 11 22  2  0
 11 12  1  0
 12 13  1  0
 12 37  1  0
 13 16  1  0
 13 14  2  0
 13 15  2  0
 16 17  1  0
 16 21  2  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 42  1  0
 22 23  1  0
 22 43  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 44  1  0
M  END
>  <Name>  (89)
NAU-LAT-81109c57-3
 
>  <G-TOT>  (89)
-44.59
 
>  <RESIDUE_1>  (89)
HIS(41)A
 
>  <RESIDUE_2>  (89)
ASN(142)A
 
>  <RESIDUE_3>  (89)
GLN(189)A
 
>  <original SMILES>  (89)
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12
 
>  <ref_mols>  (89)
x0104_0
 
>  <ref_pdb>  (89)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-18
  THINK    52020    3D                        BEN-VAN-D2B455E2-18(1)
 
 45 47                        999 V2000
   12.2394    4.9165   23.4477 C      0  0  0         999     1
   12.6415    3.7967   22.8381 C      0  0  0         999     2
   11.6329    2.8691   22.2351 C      0  0  0         999     3
   11.9963    1.8575   21.6840 O      0  0  0         999     4
   10.3125    3.1644   22.3075 N      0  0  0           1  1822
    9.3996    2.3248   21.7618 C      0  0  0         999     6
    9.7581    1.3119   21.2096 O      0  0  0         999     7
    7.9436    2.6618   21.8481 C      0  1  0         999     8
    7.6757    3.4751   23.1314 C      0  0  0         999     9
    6.4655    2.8413   23.8495 C      0  0  0         999    10
    6.0550    1.5862   23.0498 C      0  0  0         999    11
    7.1177    1.3641   21.9564 C      0  2  0         999    12
    6.4424    1.0888   20.6490 C      0  0  0         999    13
    6.0668    2.1112   19.6892 C      0  0  0         999    14
    5.4644    1.5602   18.5834 C      0  0  0         999    15
    5.3565   -0.1119   18.6965 S      0  0  0         999    16
    6.0978   -0.1654   20.2021 C      0  0  0         999    17
    6.3530   -1.4270   20.9664 C      0  0  0         999    18
    6.9626   -1.3189   22.1744 N      0  0  0         999    19
    7.1862   -2.4605   22.8632 C      0  0  0         999    20
    6.8044   -3.7186   22.3544 C      0  0  0         999    21
    7.0394   -4.9233   23.0882 N      0  0  0           1  1309
    6.6390   -6.1827   22.5418 C      0  0  0         999    23
    6.1806   -3.7368   21.0901 C      0  0  0         999    24
    5.7898   -4.9432   20.5456 F      0  0  0         999    25
    5.9581   -2.5961   20.4013 N      0  0  0           1  1335
   12.9467    5.5671   23.8706 H      0  0  0         999    27
   11.2161    5.1455   23.5036 H      0  0  0         999    28
   13.6647    3.5677   22.7822 H      0  0  0         999    29
   10.0207    3.9768   22.7501 H      0  0  0         999    30
    7.6393    3.2260   20.9789 H      0  0  0         999    31
    7.4457    4.4974   22.8697 H      0  0  0         999    32
    8.5430    3.4455   23.7744 H      0  0  0         999    33
    6.7489    2.5549   24.8516 H      0  0  0         999    34
    5.6456    3.5434   23.8830 H      0  0  0         999    35
    6.0291    0.7304   23.7081 H      0  0  0         999    36
    5.0852    1.7356   22.5986 H      0  0  0         999    37
    7.7589    0.5374   22.2243 H      0  0  0         999    38
    6.2338    3.1392   19.8226 H      0  0  0         999    39
    5.1137    2.1180   17.7658 H      0  0  0         999    40
    7.6561   -2.4089   23.8008 H      0  0  0         999    41
    7.4704   -4.8862   23.9564 H      0  0  0         999    42
    6.8946   -6.9750   23.2298 H      0  0  0         999    43
    5.5714   -6.1798   22.3788 H      0  0  0         999    44
    7.1460   -6.3447   21.6020 H      0  0  0         999    45
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 30  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 26  1  0
 19 20  1  0
 20 21  2  0
 20 41  1  0
 21 24  1  0
 21 22  1  0
 22 23  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 26  2  0
M  END
>  <Name>  (90)
BEN-VAN-d2b455e2-18
 
>  <G-TOT>  (90)
-44.561
 
>  <RESIDUE_1>  (90)
ASN(142)A
 
>  <RESIDUE_2>  (90)
GLY(143)A
 
>  <RESIDUE_3>  (90)
GLN(189)A
 
>  <original SMILES>  (90)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (90)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (90)
x1093_0
 
$$$$
ELE-IMP-dfb36048-1
  THINK    52020    3D                        ELE-IMP-DFB36048-1(81)
 
 43 44                        999 V2000
    6.7246   -7.6163   21.8468 C      0  0  0         999     1
    7.0316   -6.1665   21.6326 C      0  0  0         999     2
    7.6022   -5.8111   20.6273 O      0  0  0           1   312
    6.6696   -5.2527   22.5660 N      0  0  0           1  1309
    6.9679   -3.8697   22.3514 C      0  0  0         999     5
    8.3472   -3.5410   22.9091 C      0  0  0         999     6
    8.6255   -2.0863   22.6967 C      0  0  0         999     7
    7.6726   -1.0674   22.6422 C      0  0  0         999     8
    8.3571    0.1299   22.4245 N      0  0  0         999     9
    9.7321   -0.1194   22.3495 C      0  0  0         999    10
   10.8425    0.7221   22.1523 C      0  0  0         999    11
   10.6401    2.1953   21.9775 C      0  0  0         999    12
   11.8644    2.9440   22.4902 C      0  0  0         999    13
   11.6740    4.3742   22.3315 N      0  0  0           1  1822
   12.9845    5.1824   22.9060 S      0  0  0         999    15
   12.7588    6.5889   22.7653 O      0  0  0         999   312
   14.1524    4.8050   22.1691 O      0  0  0         999    17
   13.2169    4.7912   24.6650 C      0  0  0         999    18
   12.1430    0.1801   22.1182 C      0  0  0         999    19
   12.3347   -1.2036   22.2820 C      0  0  0         999    20
   13.6109   -1.7341   22.2483 F      0  0  0         999    21
   11.2241   -2.0468   22.4794 C      0  0  0         999    22
    9.9235   -1.5046   22.5145 C      0  0  0         999    23
    6.2162   -7.7452   22.7918 H      0  0  0         999    24
    6.0902   -7.9714   21.0466 H      0  0  0         999    25
    7.6462   -8.1819   21.8531 H      0  0  0         999    26
    6.2122   -5.5341   23.3741 H      0  0  0         999    27
    6.9509   -3.6597   21.2910 H      0  0  0         999    28
    6.2254   -3.2618   22.8488 H      0  0  0         999    29
    9.0945   -4.1297   22.3944 H      0  0  0         999    30
    8.3745   -3.7647   23.9674 H      0  0  0         999    31
    6.6322   -1.1799   22.7458 H      0  0  0         999    32
    7.9414    1.0036   22.3389 H      0  0  0         999    33
    9.7674    2.5071   22.5357 H      0  0  0         999    34
   10.4945    2.4174   20.9287 H      0  0  0         999    35
   12.0115    2.7160   23.5373 H      0  0  0         999    36
   12.7358    2.6335   21.9311 H      0  0  0         999    37
   10.8585    4.6578   22.8389 H      0  0  0         999    38
   14.0746    5.3229   25.0527 H      0  0  0         999    39
   12.3346    5.0844   25.2171 H      0  0  0         999    40
   13.3730    3.7276   24.7780 H      0  0  0         999    41
   12.9707    0.8091   21.9710 H      0  0  0         999    42
   11.3668   -3.0806   22.6010 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (91)
ELE-IMP-dfb36048-1
 
>  <G-TOT>  (91)
-44.556
 
>  <RESIDUE_1>  (91)
HIS(41)A
 
>  <RESIDUE_2>  (91)
ASN(142)A
 
>  <RESIDUE_3>  (91)
GLN(189)A
 
>  <original SMILES>  (91)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (91)
x0072_0,x0104_0,x0161_0
 
>  <ref_pdb>  (91)
x1093_0
 
$$$$
PET-SGC-f818f65b-1
  THINK    52020    3D                        PET-SGC-F818F65B-1(81)
 
 43 44                        999 V2000
    6.7246   -7.6163   21.8468 C      0  0  0         999     1
    7.0316   -6.1665   21.6326 C      0  0  0         999     2
    7.6022   -5.8111   20.6273 O      0  0  0           1   312
    6.6696   -5.2527   22.5660 N      0  0  0           1  1309
    6.9679   -3.8697   22.3514 C      0  0  0         999     5
    8.3472   -3.5410   22.9091 C      0  0  0         999     6
    8.6255   -2.0863   22.6967 C      0  0  0         999     7
    7.6726   -1.0674   22.6422 C      0  0  0         999     8
    8.3571    0.1299   22.4245 N      0  0  0         999     9
    9.7321   -0.1194   22.3495 C      0  0  0         999    10
   10.8425    0.7221   22.1523 C      0  0  0         999    11
   10.6401    2.1953   21.9775 C      0  0  0         999    12
   11.8644    2.9440   22.4902 C      0  0  0         999    13
   11.6740    4.3742   22.3315 N      0  0  0           1  1822
   12.9845    5.1824   22.9060 S      0  0  0         999    15
   12.7588    6.5889   22.7653 O      0  0  0         999   312
   14.1524    4.8050   22.1691 O      0  0  0         999    17
   13.2169    4.7912   24.6650 C      0  0  0         999    18
   12.1430    0.1801   22.1182 C      0  0  0         999    19
   12.3347   -1.2036   22.2820 C      0  0  0         999    20
   13.6109   -1.7341   22.2483 F      0  0  0         999    21
   11.2241   -2.0468   22.4794 C      0  0  0         999    22
    9.9235   -1.5046   22.5145 C      0  0  0         999    23
    6.2162   -7.7452   22.7918 H      0  0  0         999    24
    6.0902   -7.9714   21.0466 H      0  0  0         999    25
    7.6462   -8.1819   21.8531 H      0  0  0         999    26
    6.2122   -5.5341   23.3741 H      0  0  0         999    27
    6.9509   -3.6597   21.2910 H      0  0  0         999    28
    6.2254   -3.2618   22.8488 H      0  0  0         999    29
    9.0945   -4.1297   22.3944 H      0  0  0         999    30
    8.3745   -3.7647   23.9674 H      0  0  0         999    31
    6.6322   -1.1799   22.7458 H      0  0  0         999    32
    7.9414    1.0036   22.3389 H      0  0  0         999    33
    9.7674    2.5071   22.5357 H      0  0  0         999    34
   10.4945    2.4174   20.9287 H      0  0  0         999    35
   12.0115    2.7160   23.5373 H      0  0  0         999    36
   12.7358    2.6335   21.9311 H      0  0  0         999    37
   10.8585    4.6578   22.8389 H      0  0  0         999    38
   14.0746    5.3229   25.0527 H      0  0  0         999    39
   12.3346    5.0844   25.2171 H      0  0  0         999    40
   13.3730    3.7276   24.7780 H      0  0  0         999    41
   12.9707    0.8091   21.9710 H      0  0  0         999    42
   11.3668   -3.0806   22.6010 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (92)
PET-SGC-f818f65b-1
 
>  <G-TOT>  (92)
-44.556
 
>  <RESIDUE_1>  (92)
HIS(41)A
 
>  <RESIDUE_2>  (92)
ASN(142)A
 
>  <RESIDUE_3>  (92)
GLN(189)A
 
>  <original SMILES>  (92)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (92)
x0072_0,x0104_0
 
>  <ref_pdb>  (92)
x1093_0
 
$$$$
TAM-UNI-c140e31a-15
  THINK    52020    3D                        TAM-UNI-C140E31A-15(81)
 
 43 44                        999 V2000
    6.7246   -7.6163   21.8468 C      0  0  0         999     1
    7.0316   -6.1665   21.6326 C      0  0  0         999     2
    7.6022   -5.8111   20.6273 O      0  0  0           1   312
    6.6696   -5.2527   22.5660 N      0  0  0           1  1309
    6.9679   -3.8697   22.3514 C      0  0  0         999     5
    8.3472   -3.5410   22.9091 C      0  0  0         999     6
    8.6255   -2.0863   22.6967 C      0  0  0         999     7
    7.6726   -1.0674   22.6422 C      0  0  0         999     8
    8.3571    0.1299   22.4245 N      0  0  0         999     9
    9.7321   -0.1194   22.3495 C      0  0  0         999    10
   10.8425    0.7221   22.1523 C      0  0  0         999    11
   10.6401    2.1953   21.9775 C      0  0  0         999    12
   11.8644    2.9440   22.4902 C      0  0  0         999    13
   11.6740    4.3742   22.3315 N      0  0  0           1  1822
   12.9845    5.1824   22.9060 S      0  0  0         999    15
   12.7588    6.5889   22.7653 O      0  0  0         999   312
   14.1524    4.8050   22.1691 O      0  0  0         999    17
   13.2169    4.7912   24.6650 C      0  0  0         999    18
   12.1430    0.1801   22.1182 C      0  0  0         999    19
   12.3347   -1.2036   22.2820 C      0  0  0         999    20
   13.6109   -1.7341   22.2483 F      0  0  0         999    21
   11.2241   -2.0468   22.4794 C      0  0  0         999    22
    9.9235   -1.5046   22.5145 C      0  0  0         999    23
    6.2162   -7.7452   22.7918 H      0  0  0         999    24
    6.0902   -7.9714   21.0466 H      0  0  0         999    25
    7.6462   -8.1819   21.8531 H      0  0  0         999    26
    6.2122   -5.5341   23.3741 H      0  0  0         999    27
    6.9509   -3.6597   21.2910 H      0  0  0         999    28
    6.2254   -3.2618   22.8488 H      0  0  0         999    29
    9.0945   -4.1297   22.3944 H      0  0  0         999    30
    8.3745   -3.7647   23.9674 H      0  0  0         999    31
    6.6322   -1.1799   22.7458 H      0  0  0         999    32
    7.9414    1.0036   22.3389 H      0  0  0         999    33
    9.7674    2.5071   22.5357 H      0  0  0         999    34
   10.4945    2.4174   20.9287 H      0  0  0         999    35
   12.0115    2.7160   23.5373 H      0  0  0         999    36
   12.7358    2.6335   21.9311 H      0  0  0         999    37
   10.8585    4.6578   22.8389 H      0  0  0         999    38
   14.0746    5.3229   25.0527 H      0  0  0         999    39
   12.3346    5.0844   25.2171 H      0  0  0         999    40
   13.3730    3.7276   24.7780 H      0  0  0         999    41
   12.9707    0.8091   21.9710 H      0  0  0         999    42
   11.3668   -3.0806   22.6010 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (93)
TAM-UNI-c140e31a-15
 
>  <G-TOT>  (93)
-44.556
 
>  <RESIDUE_1>  (93)
HIS(41)A
 
>  <RESIDUE_2>  (93)
ASN(142)A
 
>  <RESIDUE_3>  (93)
GLN(189)A
 
>  <original SMILES>  (93)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (93)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (93)
x1093_0
 
$$$$
SIM-DEM-265738e1-1
  THINK    52020    3D                        SIM-DEM-265738E1-1(81)
 
 43 44                        999 V2000
    6.7246   -7.6163   21.8468 C      0  0  0         999     1
    7.0316   -6.1665   21.6326 C      0  0  0         999     2
    7.6022   -5.8111   20.6273 O      0  0  0           1   312
    6.6696   -5.2527   22.5660 N      0  0  0           1  1309
    6.9679   -3.8697   22.3514 C      0  0  0         999     5
    8.3472   -3.5410   22.9091 C      0  0  0         999     6
    8.6255   -2.0863   22.6967 C      0  0  0         999     7
    7.6726   -1.0674   22.6422 C      0  0  0         999     8
    8.3571    0.1299   22.4245 N      0  0  0         999     9
    9.7321   -0.1194   22.3495 C      0  0  0         999    10
   10.8425    0.7221   22.1523 C      0  0  0         999    11
   10.6401    2.1953   21.9775 C      0  0  0         999    12
   11.8644    2.9440   22.4902 C      0  0  0         999    13
   11.6740    4.3742   22.3315 N      0  0  0           1  1822
   12.9845    5.1824   22.9060 S      0  0  0         999    15
   12.7588    6.5889   22.7653 O      0  0  0         999   312
   14.1524    4.8050   22.1691 O      0  0  0         999    17
   13.2169    4.7912   24.6650 C      0  0  0         999    18
   12.1430    0.1801   22.1182 C      0  0  0         999    19
   12.3347   -1.2036   22.2820 C      0  0  0         999    20
   13.6109   -1.7341   22.2483 F      0  0  0         999    21
   11.2241   -2.0468   22.4794 C      0  0  0         999    22
    9.9235   -1.5046   22.5145 C      0  0  0         999    23
    6.2162   -7.7452   22.7918 H      0  0  0         999    24
    6.0902   -7.9714   21.0466 H      0  0  0         999    25
    7.6462   -8.1819   21.8531 H      0  0  0         999    26
    6.2122   -5.5341   23.3741 H      0  0  0         999    27
    6.9509   -3.6597   21.2910 H      0  0  0         999    28
    6.2254   -3.2618   22.8488 H      0  0  0         999    29
    9.0945   -4.1297   22.3944 H      0  0  0         999    30
    8.3745   -3.7647   23.9674 H      0  0  0         999    31
    6.6322   -1.1799   22.7458 H      0  0  0         999    32
    7.9414    1.0036   22.3389 H      0  0  0         999    33
    9.7674    2.5071   22.5357 H      0  0  0         999    34
   10.4945    2.4174   20.9287 H      0  0  0         999    35
   12.0115    2.7160   23.5373 H      0  0  0         999    36
   12.7358    2.6335   21.9311 H      0  0  0         999    37
   10.8585    4.6578   22.8389 H      0  0  0         999    38
   14.0746    5.3229   25.0527 H      0  0  0         999    39
   12.3346    5.0844   25.2171 H      0  0  0         999    40
   13.3730    3.7276   24.7780 H      0  0  0         999    41
   12.9707    0.8091   21.9710 H      0  0  0         999    42
   11.3668   -3.0806   22.6010 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (94)
SIM-DEM-265738e1-1
 
>  <G-TOT>  (94)
-44.556
 
>  <RESIDUE_1>  (94)
HIS(41)A
 
>  <RESIDUE_2>  (94)
ASN(142)A
 
>  <RESIDUE_3>  (94)
GLN(189)A
 
>  <original SMILES>  (94)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (94)
x0072_0,x0104_0
 
>  <ref_pdb>  (94)
x1093_0
 
$$$$
SAM-UNK-903735bd-2
  THINK    52020    3D                        SAM-UNK-903735BD-2(81)
 
 43 44                        999 V2000
    6.7246   -7.6163   21.8468 C      0  0  0         999     1
    7.0316   -6.1665   21.6326 C      0  0  0         999     2
    7.6022   -5.8111   20.6273 O      0  0  0           1   312
    6.6696   -5.2527   22.5660 N      0  0  0           1  1309
    6.9679   -3.8697   22.3514 C      0  0  0         999     5
    8.3472   -3.5410   22.9091 C      0  0  0         999     6
    8.6255   -2.0863   22.6967 C      0  0  0         999     7
    7.6726   -1.0674   22.6422 C      0  0  0         999     8
    8.3571    0.1299   22.4245 N      0  0  0         999     9
    9.7321   -0.1194   22.3495 C      0  0  0         999    10
   10.8425    0.7221   22.1523 C      0  0  0         999    11
   10.6401    2.1953   21.9775 C      0  0  0         999    12
   11.8644    2.9440   22.4902 C      0  0  0         999    13
   11.6740    4.3742   22.3315 N      0  0  0           1  1822
   12.9845    5.1824   22.9060 S      0  0  0         999    15
   12.7588    6.5889   22.7653 O      0  0  0         999   312
   14.1524    4.8050   22.1691 O      0  0  0         999    17
   13.2169    4.7912   24.6650 C      0  0  0         999    18
   12.1430    0.1801   22.1182 C      0  0  0         999    19
   12.3347   -1.2036   22.2820 C      0  0  0         999    20
   13.6109   -1.7341   22.2483 F      0  0  0         999    21
   11.2241   -2.0468   22.4794 C      0  0  0         999    22
    9.9235   -1.5046   22.5145 C      0  0  0         999    23
    6.2162   -7.7452   22.7918 H      0  0  0         999    24
    6.0902   -7.9714   21.0466 H      0  0  0         999    25
    7.6462   -8.1819   21.8531 H      0  0  0         999    26
    6.2122   -5.5341   23.3741 H      0  0  0         999    27
    6.9509   -3.6597   21.2910 H      0  0  0         999    28
    6.2254   -3.2618   22.8488 H      0  0  0         999    29
    9.0945   -4.1297   22.3944 H      0  0  0         999    30
    8.3745   -3.7647   23.9674 H      0  0  0         999    31
    6.6322   -1.1799   22.7458 H      0  0  0         999    32
    7.9414    1.0036   22.3389 H      0  0  0         999    33
    9.7674    2.5071   22.5357 H      0  0  0         999    34
   10.4945    2.4174   20.9287 H      0  0  0         999    35
   12.0115    2.7160   23.5373 H      0  0  0         999    36
   12.7358    2.6335   21.9311 H      0  0  0         999    37
   10.8585    4.6578   22.8389 H      0  0  0         999    38
   14.0746    5.3229   25.0527 H      0  0  0         999    39
   12.3346    5.0844   25.2171 H      0  0  0         999    40
   13.3730    3.7276   24.7780 H      0  0  0         999    41
   12.9707    0.8091   21.9710 H      0  0  0         999    42
   11.3668   -3.0806   22.6010 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (95)
SAM-UNK-903735bd-2
 
>  <G-TOT>  (95)
-44.556
 
>  <RESIDUE_1>  (95)
HIS(41)A
 
>  <RESIDUE_2>  (95)
ASN(142)A
 
>  <RESIDUE_3>  (95)
GLN(189)A
 
>  <original SMILES>  (95)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (95)
x0072_0,x0104_0,x0387_0
 
>  <ref_pdb>  (95)
x1093_0
 
$$$$
MUS-SCH-c2f96c06-2
  THINK    52020    3D                        MUS-SCH-C2F96C06-2(31)
 
 41 43                        999 V2000
    6.2316   -0.7013   21.4919 O      0  0  0         999     1
    6.1115   -1.4547   20.5551 C      0  0  0         999     2
    6.0638   -2.8443   20.7694 O      0  0  0           1  1335
    6.0143   -0.9055   19.1661 C      0  0  0         999     4
    5.8768   -1.6521   17.9968 C      0  0  0         999     5
    5.8291   -0.7510   16.9306 N      0  0  0           1  1344
    5.9260    0.5567   17.4142 C      0  0  0         999     7
    5.9015    2.0459   16.4347 Cl     0  0  0         999     8
    6.0448    0.4851   18.8024 C      0  0  0         999     9
    6.1804    1.6435   19.7408 C      0  0  0         999    10
    7.6578    1.9605   19.9301 C      0  0  0         999    11
    8.3644    0.7776   20.5151 C      0  0  0         999    12
    7.9177   -0.5312   20.2604 C      0  0  0         999    13
    8.6239   -1.6135   20.8237 C      0  0  0         999    14
    9.7145   -1.4563   21.6088 N      0  0  0         999  1621
   10.1388   -0.1948   21.8628 C      0  0  0         999    16
   11.3378   -0.0007   22.7374 C      0  0  0         999    17
   12.0107   -1.1105   23.2883 C      0  0  0         999    18
   13.0940   -0.9954   24.0903 N      0  0  0         999    19
   13.5445    0.2499   24.3750 C      0  0  0         999    20
   12.9335    1.4117   23.8605 C      0  0  0         999    21
   11.8122    1.2913   23.0238 C      0  0  0         999    22
   11.1416    2.5025   22.4537 C      0  0  0         999    23
   10.1301    2.9375   23.3299 O      0  0  0           1  1624
    9.4932    0.9413   21.3342 C      0  0  0         999    25
    6.1410   -2.9859   21.7159 H      0  0  0         999    26
    5.8208   -2.6987   17.9301 H      0  0  0         999    27
    5.7418   -0.9956   15.9958 H      0  0  0         999    28
    5.6784    2.5042   19.3244 H      0  0  0         999    29
    5.7383    1.3917   20.6938 H      0  0  0         999    30
    7.7607    2.8043   20.5963 H      0  0  0         999    31
    8.0977    2.2034   18.9740 H      0  0  0         999    32
    7.0723   -0.6995   19.6609 H      0  0  0         999    33
    8.2874   -2.5879   20.6240 H      0  0  0         999    34
   11.6538   -2.0728   23.0651 H      0  0  0         999    35
   14.3803    0.3539   25.0018 H      0  0  0         999    36
   13.3141    2.3602   24.1012 H      0  0  0         999    37
   10.7055    2.2546   21.4973 H      0  0  0         999    38
   11.8693    3.2900   22.3246 H      0  0  0         999    39
    9.7218    3.7126   22.9367 H      0  0  0         999    40
    9.8538    1.9035   21.5514 H      0  0  0         999    41
  1  2  2  0
  2  4  1  0
  2  3  1  0
  3 26  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7  9  2  0
  7  8  1  0
  9 10  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  2  0
 12 25  1  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 16 17  1  0
 16 25  2  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 20 21  2  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 22 23  1  0
 23 24  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
>  <Name>  (96)
MUS-SCH-c2f96c06-2
 
>  <G-TOT>  (96)
-44.54
 
>  <RESIDUE_1>  (96)
GLY(143)A
 
>  <RESIDUE_2>  (96)
SER(144)A
 
>  <RESIDUE_3>  (96)
GLU(166)A
 
>  <original SMILES>  (96)
O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1
 
>  <ref_mols>  (96)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (96)
x1093_0
 
$$$$
WAR-XCH-b6889685-26
  THINK    52020    3D                        WAR-XCH-B6889685-26(31)
 
 44 46                        999 V2000
    6.2396   -5.8308   22.8431 N      0  0  0           1  1309
    6.5113   -4.9871   21.4598 S      0  0  0         999     2
    7.7007   -5.4795   20.8371 O      0  0  0           1   312
    5.4004   -5.1399   20.5724 O      0  0  0         999     4
    6.7366   -3.2329   21.8674 C      0  0  0         999     5
    6.3823   -2.2427   20.9343 C      0  0  0         999     6
    6.5572   -0.8826   21.2496 C      0  0  0         999     7
    7.0866   -0.5118   22.4982 C      0  0  0         999     8
    7.2644    0.8706   22.8179 N      0  0  0         999     9
    7.7951    1.3086   24.1142 C      0  0  0         999    10
    9.0281    2.2171   23.9354 C      0  0  0         999    11
    8.8176    3.3538   22.9222 C      0  0  0         999    12
   10.0854    3.9260   22.5902 N      0  0  0           1  1822
   11.2588    3.1099   22.6349 C      0  0  0         999    14
   11.1598    1.7562   23.0015 C      0  0  0         999    15
   12.3137    0.9524   23.0469 C      0  0  0         999    16
   13.5674    1.5017   22.7257 C      0  0  0         999    17
   14.6989    0.7129   22.7703 F      0  0  0         999    18
   13.6675    2.8570   22.3585 C      0  0  0         999    19
   12.5135    3.6605   22.3122 C      0  0  0         999    20
    8.1236    2.8823   21.6312 C      0  0  0         999    21
    6.9270    1.9391   21.8680 C      0  0  0         999    22
    7.4417   -1.5025   23.4330 C      0  0  0         999    23
    7.2658   -2.8625   23.1182 C      0  0  0         999    24
    6.1135   -6.8004   22.6331 H      0  0  0         999    25
    7.0223   -5.7234   23.4562 H      0  0  0         999    26
    5.9868   -2.5183   20.0015 H      0  0  0         999    27
    6.2922   -0.1441   20.5518 H      0  0  0         999    28
    8.0724    0.4424   24.6967 H      0  0  0         999    29
    7.0280    1.8562   24.6415 H      0  0  0         999    30
    9.2938    2.6426   24.8918 H      0  0  0         999    31
    9.8519    1.6075   23.5948 H      0  0  0         999    32
    8.2063    4.1160   23.3825 H      0  0  0         999    33
   10.1489    4.8602   22.3368 H      0  0  0         999    34
   10.2241    1.3448   23.2417 H      0  0  0         999    35
   12.2385   -0.0585   23.3208 H      0  0  0         999    36
   14.6035    3.2682   22.1192 H      0  0  0         999    37
   12.5882    4.6710   22.0369 H      0  0  0         999    38
    7.7862    3.7461   21.0777 H      0  0  0         999    39
    8.8514    2.3590   21.0288 H      0  0  0         999    40
    6.6295    1.4986   20.9279 H      0  0  0         999    41
    6.1015    2.5123   22.2636 H      0  0  0         999    42
    7.8378   -1.2265   24.3655 H      0  0  0         999    43
    7.5294   -3.6013   23.8162 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8 23  2  0
  8  9  1  0
  9 10  1  0
  9 22  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 21  1  0
 12 13  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 17 19  2  0
 17 18  1  0
 19 20  1  0
 19 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 24 44  1  0
M  END
>  <Name>  (97)
WAR-XCH-b6889685-26
 
>  <G-TOT>  (97)
-44.503
 
>  <RESIDUE_1>  (97)
HIS(41)A
 
>  <RESIDUE_2>  (97)
ASN(142)A
 
>  <RESIDUE_3>  (97)
GLN(189)A
 
>  <original SMILES>  (97)
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1
 
>  <ref_mols>  (97)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (97)
x1093_0
 
$$$$
LON-WEI-adc59df6-36
  THINK    52020    3D                        LON-WEI-ADC59DF6-36(44)
 
 60 62                        999 V2000
    5.4563   -1.6714   18.4795 C      0  0  0         999     1
    5.9172   -1.2579   19.6649 C      0  0  0         999     2
    6.1755   -2.2491   20.7572 C      0  0  0         999     3
    5.9733   -3.4246   20.5658 O      0  0  0           1  1335
    6.6360   -1.8274   21.9596 N      0  0  0         999     5
    6.8896   -2.7752   23.0003 C      0  0  0         999     6
    6.6651   -4.1451   22.7751 C      0  0  0         999     7
    6.9139   -5.0777   23.7993 C      0  0  0         999     8
    7.3871   -4.6417   25.0490 C      0  0  0         999     9
    7.6512   -5.6346   26.1386 C      0  0  0         999    10
    8.1536   -4.9104   27.3810 C      0  0  0         999    11
    6.3630   -6.3754   26.4706 C      0  0  0         999    12
    8.7042   -6.6317   25.6711 C      0  0  0         999    13
    7.6124   -3.2704   25.2760 C      0  0  0         999    14
    7.3644   -2.3379   24.2517 C      0  0  0         999    15
    6.8678   -0.4352   22.1884 C      0  1  0         999    16
    8.2792   -0.0925   21.8252 C      0  0  0         999    17
    8.5362    1.0147   21.4142 O      0  0  0           1  1621
    9.2617   -1.0165   21.9566 N      0  0  0         999    19
   10.6081   -0.6835   21.6082 C      0  0  0         999    20
   11.3103   -0.1157   22.8016 C      0  0  0         999    21
   10.9533   -0.5092   24.1037 C      0  0  0         999    22
   11.6493    0.0447   25.1973 C      0  0  0         999    23
   12.6472    0.9482   25.0579 N      0  0  0         999    24
   12.9847    1.3355   23.8036 C      0  0  0         999    25
   12.3427    0.8262   22.6562 C      0  0  0         999    26
    6.6380   -0.1243   23.6346 C      0  0  0         999    27
    5.6949   -0.8565   24.3758 C      0  0  0         999    28
    5.5119   -0.5178   25.7283 C      0  0  0         999    29
    6.2850    0.5244   26.2805 C      0  0  0         999    30
    7.1968    1.2269   25.5679 N      0  0  0           1  1823
    7.3659    0.9077   24.2621 C      0  0  0         999    32
    5.2755   -0.9748   17.7144 H      0  0  0         999    33
    5.2762   -2.6923   18.3137 H      0  0  0         999    34
    6.0978   -0.2370   19.8304 H      0  0  0         999    35
    6.3115   -4.4720   21.8419 H      0  0  0         999    36
    6.7453   -6.1007   23.6292 H      0  0  0         999    37
    8.3456   -5.6219   28.1698 H      0  0  0         999    38
    7.4058   -4.2038   27.7101 H      0  0  0         999    39
    9.0653   -4.3830   27.1439 H      0  0  0         999    40
    6.5429   -7.0947   27.2559 H      0  0  0         999    41
    5.6164   -5.6673   26.7983 H      0  0  0         999    42
    6.0079   -6.8887   25.5893 H      0  0  0         999    43
    8.9017   -7.3516   26.4511 H      0  0  0         999    44
    9.6160   -6.1034   25.4324 H      0  0  0         999    45
    8.3464   -7.1450   24.7915 H      0  0  0         999    46
    7.9651   -2.9438   26.2088 H      0  0  0         999    47
    7.5340   -1.3155   24.4205 H      0  0  0         999    48
    6.1885    0.1470   21.5825 H      0  0  0         999    49
    9.0513   -1.9044   22.2866 H      0  0  0         999    50
   11.1242   -1.5735   21.2783 H      0  0  0         999    51
   10.6045    0.0464   20.8120 H      0  0  0         999    52
   10.1808   -1.2040   24.2588 H      0  0  0         999    53
   11.3805   -0.2587   26.1660 H      0  0  0         999    54
   13.7524    2.0411   23.6815 H      0  0  0         999    55
   12.6349    1.1484   21.7005 H      0  0  0         999    56
    5.1437   -1.6328   23.9332 H      0  0  0         999    57
    4.8110   -1.0322   26.3174 H      0  0  0         999    58
    6.1469    0.7676   27.2921 H      0  0  0         999    59
    8.0658    1.4493   23.6961 H      0  0  0         999    60
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 36  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
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 15  1  0
 14 47  1  0
 15 48  1  0
 16 17  1  0
 16 27  1  0
 16 49  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 50  1  0
 20 21  1  0
 20 51  1  0
 20 52  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 22 53  1  0
 23 24  2  0
 23 54  1  0
 24 25  1  0
 25 26  2  0
 25 55  1  0
 26 56  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 29 58  1  0
 30 31  2  0
 30 59  1  0
 31 32  1  0
 32 60  1  0
M  END
>  <Name>  (98)
LON-WEI-adc59df6-36
 
>  <G-TOT>  (98)
-44.493
 
>  <RESIDUE_1>  (98)
GLY(143)A
 
>  <RESIDUE_2>  (98)
GLU(166)A
 
>  <RESIDUE_3>  (98)
GLN(189)A
 
>  <original SMILES>  (98)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1
 
>  <ref_mols>  (98)
x0072_0
 
>  <ref_pdb>  (98)
x1093_0
 
$$$$
ROB-UNI-b2e39629-12
  THINK    52020    3D                        ROB-UNI-B2E39629-12(1)
 
 48 50                        999 V2000
   13.1274    2.5230   22.8601 C      0  0  0         999     1
   11.7960    1.8834   22.6159 C      0  0  0         999     2
   11.4350    0.9583   23.3042 O      0  0  0         999     3
   10.9961    2.3418   21.6230 N      0  0  0           1  1822
    9.7264    1.7234   21.3984 C      0  0  0         999     5
    8.6550    2.4158   22.2308 C      0  0  0         999     6
    7.3362    1.7533   21.9805 C      0  0  0         999     7
    7.1420    0.4133   21.6471 C      0  0  0         999     8
    5.7666    0.2173   21.4993 N      0  0  0         999     9
    5.1448   -1.0225   21.1507 C      0  0  0         999    10
    5.0307   -1.1140   19.6606 C      0  0  0         999    11
    5.0621   -2.1976   19.1271 O      0  0  0           1  1339
    4.8934    0.0095   18.9158 N      0  0  0         999    13
    4.7680    0.0512   17.3984 C      0  0  0         999    14
    5.8925    0.8898   16.8057 C      0  0  0         999    15
    5.8230    2.3120   17.3468 O      0  0  0         999    16
    5.9622    2.2997   18.8633 C      0  0  0         999    17
    4.8383    1.4795   19.4829 C      0  0  0         999    18
    5.0907    1.4159   21.7435 C      0  0  0         999    19
    3.7262    1.7561   21.7330 C      0  0  0         999    20
    3.3266    3.0741   22.0224 C      0  0  0         999    21
    4.2906    4.0524   22.3221 C      0  0  0         999    22
    3.8647    5.4543   22.6300 C      0  0  0         999    23
    3.5089    6.6248   22.8868 N      0  0  0           3  1628
    5.6567    3.7126   22.3329 C      0  0  0         999    25
    6.0566    2.3948   22.0445 C      0  0  0         999    26
   13.2793    3.3267   22.1546 H      0  0  0         999    27
   13.1568    2.9177   23.8649 H      0  0  0         999    28
   13.9079    1.7862   22.7400 H      0  0  0         999    29
   11.2828    3.0842   21.0684 H      0  0  0         999    30
    9.4713    1.7991   20.3517 H      0  0  0         999    31
    9.7807    0.6819   21.6793 H      0  0  0         999    32
    8.5947    3.4557   21.9456 H      0  0  0         999    33
    8.9054    2.3411   23.2788 H      0  0  0         999    34
    7.8903   -0.3132   21.5289 H      0  0  0         999    35
    5.7467   -1.8418   21.5159 H      0  0  0         999    36
    4.1606   -1.0709   21.5929 H      0  0  0         999    37
    4.8257   -0.9533   17.0063 H      0  0  0         999    38
    3.8169    0.4866   17.1295 H      0  0  0         999    39
    5.7956    0.9106   15.7301 H      0  0  0         999    40
    6.8439    0.4520   17.0710 H      0  0  0         999    41
    5.9137    3.3124   19.2356 H      0  0  0         999    42
    6.9135    1.8645   19.1322 H      0  0  0         999    43
    4.9603    1.4554   20.5557 H      0  0  0         999    44
    3.8863    1.9266   19.2372 H      0  0  0         999    45
    3.0055    1.0265   21.5092 H      0  0  0         999    46
    2.3074    3.3269   22.0144 H      0  0  0         999    47
    6.3775    4.4425   22.5559 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 19  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 17  1  0
 17 18  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 20  1  0
 19 26  2  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 22 23  1  0
 22 25  2  0
 23 24  3  0
 25 26  1  0
 25 48  1  0
M  END
>  <Name>  (99)
ROB-UNI-b2e39629-12
 
>  <G-TOT>  (99)
-44.483
 
>  <RESIDUE_1>  (99)
SER(144)A
 
>  <RESIDUE_2>  (99)
GLU(166)A
 
>  <RESIDUE_3>  (99)
GLN(189)A
 
>  <original SMILES>  (99)
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12
 
>  <ref_mols>  (99)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (99)
x1093_0
 
$$$$
LON-WEI-adc59df6-65
  THINK    52020    3D                        LON-WEI-ADC59DF6-65(84)
 
 52 53                        999 V2000
    7.1800   -0.8378   24.8454 C      0  0  0         999     1
    7.2788   -0.2224   23.6628 C      0  0  0         999     2
    7.8430    1.1618   23.5842 C      0  0  0         999     3
    8.2000    1.7265   24.5903 O      0  0  0         999     4
    7.9527    1.7811   22.3842 N      0  0  0         999     5
    7.5284    1.1128   21.1935 C      0  0  0         999     6
    7.6657    1.7344   19.9355 C      0  0  0         999     7
    7.2754    1.1532   18.7776 N      0  0  0         999  1621
    6.7252   -0.0831   18.8403 C      0  0  0         999     9
    6.3052   -0.6987   17.6473 O      0  0  0           1  1344
    5.7756   -1.9552   17.9933 C      0  0  0         999    11
    6.5575   -0.7760   20.0570 C      0  0  0         999    12
    5.9474   -2.1427   20.0678 C      0  0  0         999    13
    5.4378   -3.2841   20.0771 N      0  0  0           1  1335
    6.9676   -0.1746   21.2580 C      0  0  0         999    15
    8.4930    3.1031   22.3080 C      0  1  0         999    16
    9.9821    3.0310   22.1721 C      0  0  0         999    17
   10.4834    2.0801   21.6212 O      0  0  0         999    18
   10.7614    4.0243   22.6633 N      0  0  0           1  1822
   12.1832    3.9495   22.5302 C      0  0  0         999    20
   12.8217    5.1801   23.1602 C      0  0  0         999    21
   12.6919    2.6992   23.2353 C      0  0  0         999    22
   12.5519    3.8858   21.0543 C      0  0  0         999    23
    8.1435    3.8552   23.5537 C      0  0  0         999    24
    7.9814    3.1725   24.7702 C      0  0  0         999    25
    7.6466    3.9247   25.9098 C      0  0  0         999    26
    7.5018    5.3213   25.7857 C      0  0  0         999    27
    7.6625    5.9796   24.6153 N      0  0  0         999  1823
    7.9748    5.2544   23.5147 C      0  0  0         999    29
    6.7843   -1.8086   24.9006 H      0  0  0         999    30
    7.4985   -0.3504   25.7190 H      0  0  0         999    31
    6.9604   -0.7097   22.7891 H      0  0  0         999    32
    8.0908    2.6930   19.8952 H      0  0  0         999    33
    5.4372   -2.4702   17.1062 H      0  0  0         999    34
    4.9439   -1.8201   18.6684 H      0  0  0         999    35
    6.5398   -2.5440   18.4795 H      0  0  0         999    36
    6.8586   -0.6717   22.1763 H      0  0  0         999    37
    8.0777    3.6127   21.4513 H      0  0  0         999    38
   10.3547    4.7865   23.1052 H      0  0  0         999    39
   12.4675    6.0733   22.6672 H      0  0  0         999    40
   13.8949    5.1179   23.0598 H      0  0  0         999    41
   12.5621    5.2224   24.2075 H      0  0  0         999    42
   12.2448    1.8201   22.7960 H      0  0  0         999    43
   13.7656    2.6431   23.1345 H      0  0  0         999    44
   12.4323    2.7480   24.2824 H      0  0  0         999    45
   12.1031    3.0155   20.5990 H      0  0  0         999    46
   13.6255    3.8276   20.9560 H      0  0  0         999    47
   12.1945    4.7749   20.5567 H      0  0  0         999    48
    8.1066    2.1316   24.8271 H      0  0  0         999    49
    7.5066    3.4542   26.8378 H      0  0  0         999    50
    7.2570    5.8767   26.6427 H      0  0  0         999    51
    8.0959    5.7528   22.5987 H      0  0  0         999    52
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  9 12  2  0
  9 10  1  0
 10 11  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 15  1  0
 13 14  3  0
 15 37  1  0
 16 17  1  0
 16 24  1  0
 16 38  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 39  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 49  1  0
 26 27  1  0
 26 50  1  0
 27 28  2  0
 27 51  1  0
 28 29  1  0
 29 52  1  0
M  END
>  <Name>  (100)
LON-WEI-adc59df6-65
 
>  <G-TOT>  (100)
-44.476
 
>  <RESIDUE_1>  (100)
GLY(143)A
 
>  <RESIDUE_2>  (100)
SER(144)A
 
>  <RESIDUE_3>  (100)
GLN(189)A
 
>  <original SMILES>  (100)
C=CC(=O)N(c1cnc(OC)c(C#N)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (100)
x0072_0
 
>  <ref_pdb>  (100)
x1093_0
 
$$$$
MAK-UNK-f2409524-20
  THINK    52020    3D                        MAK-UNK-F2409524-20(42)
 
 45 46                        999 V2000
    6.7188    1.6965   16.2441 C      0  0  0         999     1
    6.7417    0.9826   17.5600 C      0  0  0         999     2
    7.2482    1.5072   18.5229 O      0  0  0         999     3
    6.1943   -0.2519   17.6706 N      0  0  0           1  1344
    6.2159   -0.9335   18.9276 C      0  0  0         999     5
    5.6426   -2.2147   19.0581 C      0  0  0         999     6
    5.6274   -2.9025   20.2228 N      0  0  0           1  1335
    6.1892   -2.3236   21.3110 C      0  0  0         999     8
    6.7887   -1.0483   21.2647 C      0  0  0         999     9
    6.8087   -0.3367   20.0540 C      0  0  0         999    10
    7.4144    0.9561   19.9693 N      0  0  0         999    11
    8.0204    1.5386   21.1262 C      0  0  0         999    12
    9.4603    1.1350   21.1981 C      0  0  0         999    13
    9.8155    0.0680   20.7573 O      0  0  0         999    14
   10.4563    2.0632   21.8204 C      0  0  0         999    15
   11.6203    1.7457   21.8833 O      0  0  0         999    16
   10.0528    3.2591   22.3133 N      0  0  0           1  1624
   11.0043    4.1452   22.9077 C      0  0  0         999    18
   12.3605    3.9520   22.2422 C      0  0  0         999    19
   13.3761    4.9160   22.8409 C      0  0  0         999    20
   12.9203    6.3528   22.6260 C      0  0  0         999    21
   11.5715    6.5774   23.2965 C      0  0  0         999    22
   10.5321    5.6350   22.7036 C      0  0  0         999    23
    6.2298    1.0797   15.5047 H      0  0  0         999    24
    7.7316    1.8996   15.9289 H      0  0  0         999    25
    6.1812    2.6270   16.3490 H      0  0  0         999    26
    5.7874   -0.6730   16.8973 H      0  0  0         999    27
    5.2070   -2.6561   18.2108 H      0  0  0         999    28
    6.1778   -2.8437   22.2229 H      0  0  0         999    29
    7.2169   -0.6337   22.1291 H      0  0  0         999    30
    7.4141    1.4376   19.1274 H      0  0  0         999    31
    7.9526    2.6148   21.0636 H      0  0  0         999    32
    7.5066    1.1966   22.0124 H      0  0  0         999    33
    9.1178    3.5137   22.2624 H      0  0  0         999    34
   11.0861    3.9331   23.9636 H      0  0  0         999    35
   12.6948    2.9371   22.3984 H      0  0  0         999    36
   12.2699    4.1402   21.1826 H      0  0  0         999    37
   14.3341    4.7687   22.3639 H      0  0  0         999    38
   13.4704    4.7247   23.8997 H      0  0  0         999    39
   13.6483    7.0272   23.0520 H      0  0  0         999    40
   12.8304    6.5456   21.5670 H      0  0  0         999    41
   11.2591    7.5992   23.1395 H      0  0  0         999    42
   11.6625    6.3892   24.3557 H      0  0  0         999    43
    9.5862    5.7837   23.2027 H      0  0  0         999    44
   10.4201    5.8376   21.6487 H      0  0  0         999    45
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 15  1  0
 13 14  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 18 23  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END
>  <Name>  (101)
MAK-UNK-f2409524-20
 
>  <G-TOT>  (101)
-44.396
 
>  <RESIDUE_1>  (101)
GLY(143)A
 
>  <RESIDUE_2>  (101)
SER(144)A
 
>  <RESIDUE_3>  (101)
GLU(166)A
 
>  <original SMILES>  (101)
CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1
 
>  <ref_mols>  (101)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (101)
x1093_0
 
$$$$
BAR-COM-4e090d3a-4
  THINK    52020    3D                        BAR-COM-4E090D3A-4(9)
 
 49 51                        999 V2000
    9.9516    2.4350   22.8060 C      0  0  0         999     1
   10.1602    1.1903   21.9541 C      0  2  0         999     2
   10.4136   -0.0075   22.8606 C      0  0  0         999     3
   10.5878   -1.2674   22.0225 N      0  0  0         999     4
   10.8309   -2.3972   22.8982 C      0  0  0         999     5
    9.6767   -2.5769   23.8344 C      0  0  0         999     6
    9.6774   -1.9306   25.0829 C      0  0  0         999     7
    8.5937   -2.0994   25.9641 C      0  0  0         999     8
    7.5083   -2.9145   25.5973 C      0  0  0         999     9
    7.5068   -3.5619   24.3476 C      0  0  0         999    10
    8.5901   -3.3923   23.4660 C      0  0  0         999    11
    8.5873   -4.0486   22.1953 N      0  0  0         999    12
    7.5412   -4.8332   21.8401 C      0  0  0         999    13
    7.5451   -5.3977   20.7722 O      0  0  0           1   312
    6.4912   -4.9844   22.6827 N      0  0  0           1  1309
    5.3864   -5.8112   22.3079 C      0  0  0         999    16
    4.7731   -6.4170   23.5318 C      0  0  0         999    17
    4.7536   -5.8047   24.8541 C      0  0  0         999    18
    4.1526   -6.5308   25.7836 N      0  0  0         999  1344
    3.6004   -7.9326   25.1434 S      0  0  0         999    20
    4.1415   -7.6350   23.5831 C      0  0  0         999    21
    9.3309   -1.5253   21.2021 C      0  0  0         999    22
    9.0638   -0.3475   20.2740 C      0  2  0         999    23
    7.8066   -0.6218   19.4590 C      0  0  0         999    24
    8.8696    0.9242   21.0895 O      0  0  0           1  1621
    9.7713    3.2905   22.1720 H      0  0  0         999    26
   10.8336    2.6121   23.4038 H      0  0  0         999    27
    9.1024    2.2859   23.4564 H      0  0  0         999    28
   11.0090    1.3360   21.3020 H      0  0  0         999    29
   11.3088    0.1643   23.4393 H      0  0  0         999    30
    9.5742   -0.1349   23.5283 H      0  0  0         999    31
   11.7307   -2.2207   23.4690 H      0  0  0         999    32
   10.9531   -3.2908   22.3044 H      0  0  0         999    33
   10.4873   -1.3217   25.3580 H      0  0  0         999    34
    8.5954   -1.6161   26.8965 H      0  0  0         999    35
    6.6997   -3.0401   26.2552 H      0  0  0         999    36
    6.6972   -4.1713   24.0732 H      0  0  0         999    37
    9.3344   -3.9319   21.5877 H      0  0  0         999    38
    6.4888   -4.5314   23.5409 H      0  0  0         999    39
    4.6479   -5.2125   21.7956 H      0  0  0         999    40
    5.7310   -6.5968   21.6518 H      0  0  0         999    41
    5.1808   -4.8661   25.0528 H      0  0  0         999    42
    4.0156   -8.2841   22.7675 H      0  0  0         999    43
    9.4647   -2.4212   20.6140 H      0  0  0         999    44
    8.4898   -1.6556   21.8671 H      0  0  0         999    45
    9.9029   -0.2203   19.6064 H      0  0  0         999    46
    7.6077    0.2078   18.7968 H      0  0  0         999    47
    7.9471   -1.5200   18.8759 H      0  0  0         999    48
    6.9688   -0.7560   20.1271 H      0  0  0         999    49
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 25  1  0
  2 29  1  0
  3  4  1  0
  3 30  1  0
  3 31  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  2  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 11 12  1  0
 12 13  1  0
 12 38  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 16 41  1  0
 17 18  1  0
 17 21  2  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 20 21  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 24  1  0
 23 25  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
M  END
>  <Name>  (102)
BAR-COM-4e090d3a-4
 
>  <G-TOT>  (102)
-44.173
 
>  <RESIDUE_1>  (102)
HIS(41)A
 
>  <RESIDUE_2>  (102)
ASN(142)A
 
>  <RESIDUE_3>  (102)
GLU(166)A
 
>  <original SMILES>  (102)
CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1
 
>  <ref_mols>  (102)
x0434_0
 
>  <ref_pdb>  (102)
x1093_0
 
$$$$
AGN-NEW-95323f67-4
  THINK    52020    3D                        AGN-NEW-95323F67-4(86)
 
 42 44                        999 V2000
    7.6949   -6.2599   21.5761 C      0  0  0         999     1
    7.7828   -4.9510   21.0675 O      0  0  0           1   312
    7.6778   -4.0731   22.1621 C      0  0  0         999     3
    7.7412   -2.7390   21.9361 N      0  0  0         999  1335
    7.6294   -1.9090   22.9985 C      0  0  0         999     5
    7.4545   -2.3683   24.3200 C      0  0  0         999     6
    7.3996   -3.7530   24.5562 C      0  0  0         999     7
    7.5105   -4.6148   23.4530 C      0  0  0         999     8
    7.2282   -4.2926   25.9421 C      0  0  0         999     9
    7.1308   -5.9283   26.3088 S      0  0  0         999    10
    6.9587   -5.6583   27.9575 C      0  0  0         999    11
    6.9721   -4.3181   28.2616 C      0  0  0         999    12
    7.1318   -3.5081   27.0674 C      0  0  0         999    13
    7.6946   -0.4326   22.7597 C      0  0  0         999    14
    8.7779   -0.0871   21.3449 S      0  0  0         999    15
   10.0728   -0.6429   21.5883 O      0  0  0         999  1621
    8.8996    1.3287   21.1841 O      0  0  0           1  1621
    7.9956   -0.8943   19.6788 N      0  0  0         999    18
    7.0912   -0.1259   18.8811 C      0  0  0         999    19
    6.7654    1.1894   19.2499 C      0  0  0         999    20
    7.3579    1.8163   20.4734 C      0  0  0         999    21
    5.8660    1.8997   18.4355 C      0  0  0         999    22
    5.3444    1.2706   17.2866 C      0  0  0         999    23
    5.6619    0.0053   16.9284 N      0  0  0           1  1344
    6.5202   -0.6830   17.7186 C      0  0  0         999    25
    6.8479   -1.9784   17.3730 F      0  0  0         999    26
    7.7706   -6.9747   20.7701 H      0  0  0         999    27
    6.7472   -6.3859   22.0789 H      0  0  0         999    28
    8.4981   -6.4260   22.2789 H      0  0  0         999    29
    7.3665   -1.6874   25.1144 H      0  0  0         999    30
    7.4690   -5.6553   23.5886 H      0  0  0         999    31
    6.8536   -6.4219   28.6703 H      0  0  0         999    32
    6.8788   -3.9298   29.2327 H      0  0  0         999    33
    7.1690   -2.4588   27.0632 H      0  0  0         999    34
    6.7029   -0.0591   22.5511 H      0  0  0         999    35
    8.0854    0.0569   23.6394 H      0  0  0         999    36
    8.2298   -1.7988   19.4178 H      0  0  0         999    37
    6.9838    2.8238   20.5814 H      0  0  0         999    38
    7.0834    1.2367   21.3423 H      0  0  0         999    39
    8.4337    1.8395   20.3811 H      0  0  0         999    40
    5.5875    2.8823   18.6788 H      0  0  0         999    41
    4.6779    1.8098   16.6805 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  8  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 14  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  8 31  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 37  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 23 24  2  0
 23 42  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <Name>  (103)
AGN-NEW-95323f67-4
 
>  <G-TOT>  (103)
-44.17
 
>  <RESIDUE_1>  (103)
HIS(41)A
 
>  <RESIDUE_2>  (103)
SER(144)A
 
>  <RESIDUE_3>  (103)
GLU(166)A
 
>  <original SMILES>  (103)
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1
 
>  <ref_mols>  (103)
x0434_0
 
>  <ref_pdb>  (103)
x1093_0
 
$$$$
AGN-NEW-9315dc74-6
  THINK    52020    3D                        AGN-NEW-9315DC74-6(86)
 
 42 44                        999 V2000
    7.6949   -6.2599   21.5761 C      0  0  0         999     1
    7.7828   -4.9510   21.0675 O      0  0  0           1   312
    7.6778   -4.0731   22.1621 C      0  0  0         999     3
    7.7412   -2.7390   21.9361 N      0  0  0         999  1335
    7.6294   -1.9090   22.9985 C      0  0  0         999     5
    7.4545   -2.3683   24.3200 C      0  0  0         999     6
    7.3996   -3.7530   24.5562 C      0  0  0         999     7
    7.5105   -4.6148   23.4530 C      0  0  0         999     8
    7.2282   -4.2926   25.9421 C      0  0  0         999     9
    7.1308   -5.9283   26.3088 S      0  0  0         999    10
    6.9587   -5.6583   27.9575 C      0  0  0         999    11
    6.9721   -4.3181   28.2616 C      0  0  0         999    12
    7.1318   -3.5081   27.0674 C      0  0  0         999    13
    7.6946   -0.4326   22.7597 C      0  0  0         999    14
    8.7779   -0.0871   21.3449 S      0  0  0         999    15
   10.0728   -0.6429   21.5883 O      0  0  0         999  1621
    8.8996    1.3287   21.1841 O      0  0  0           1  1621
    7.9956   -0.8943   19.6788 N      0  0  0         999    18
    7.0912   -0.1259   18.8811 C      0  0  0         999    19
    6.7654    1.1894   19.2499 C      0  0  0         999    20
    7.3579    1.8163   20.4734 C      0  0  0         999    21
    5.8660    1.8997   18.4355 C      0  0  0         999    22
    5.3444    1.2706   17.2866 C      0  0  0         999    23
    5.6619    0.0053   16.9284 N      0  0  0           1  1344
    6.5202   -0.6830   17.7186 C      0  0  0         999    25
    6.8479   -1.9784   17.3730 F      0  0  0         999    26
    7.7706   -6.9747   20.7701 H      0  0  0         999    27
    6.7472   -6.3859   22.0789 H      0  0  0         999    28
    8.4981   -6.4260   22.2789 H      0  0  0         999    29
    7.3665   -1.6874   25.1144 H      0  0  0         999    30
    7.4690   -5.6553   23.5886 H      0  0  0         999    31
    6.8536   -6.4219   28.6703 H      0  0  0         999    32
    6.8788   -3.9298   29.2327 H      0  0  0         999    33
    7.1690   -2.4588   27.0632 H      0  0  0         999    34
    6.7029   -0.0591   22.5511 H      0  0  0         999    35
    8.0854    0.0569   23.6394 H      0  0  0         999    36
    8.2298   -1.7988   19.4178 H      0  0  0         999    37
    6.9838    2.8238   20.5814 H      0  0  0         999    38
    7.0834    1.2367   21.3423 H      0  0  0         999    39
    8.4337    1.8395   20.3811 H      0  0  0         999    40
    5.5875    2.8823   18.6788 H      0  0  0         999    41
    4.6779    1.8098   16.6805 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  8  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 14  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  8 31  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 37  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 23 24  2  0
 23 42  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <Name>  (104)
AGN-NEW-9315dc74-6
 
>  <G-TOT>  (104)
-44.17
 
>  <RESIDUE_1>  (104)
HIS(41)A
 
>  <RESIDUE_2>  (104)
SER(144)A
 
>  <RESIDUE_3>  (104)
GLU(166)A
 
>  <original SMILES>  (104)
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1
 
>  <ref_mols>  (104)
x0434_0
 
>  <ref_pdb>  (104)
x1093_0
 
$$$$
AGN-NEW-c7b24fe3-3
  THINK    52020    3D                        AGN-NEW-C7B24FE3-3(5)
 
 32 33                        999 V2000
   13.3897   -0.0423   25.2296 C      0  0  0         999     1
   12.4655    0.6311   24.2635 C      0  0  0         999     2
   12.8870    1.7797   23.5707 C      0  0  0         999     3
   12.0184    2.4135   22.6633 C      0  0  0         999     4
   10.7277    1.8992   22.4480 C      0  0  0         999     5
   10.3048    0.7493   23.1411 C      0  0  0         999     6
    8.9304    0.2014   22.9135 C      0  0  0         999     7
    8.4914    0.5073   21.5154 C      0  0  0         999     8
    8.8928    1.5082   20.9712 O      0  0  0           1  1621
    7.6499   -0.3325   20.8652 N      0  0  0         999    10
    7.2339   -0.0353   19.5297 C      0  0  0         999    11
    7.7066    1.1175   18.8817 C      0  0  0         999    12
    7.2617    1.3675   17.5717 C      0  0  0         999    13
    6.3778    0.4515   16.9659 C      0  0  0         999    14
    5.9261   -0.6617   17.5880 N      0  0  0           1  1344
    6.3461   -0.8975   18.8541 C      0  0  0         999    16
    5.8492   -2.1191   19.5623 C      0  0  0         999    17
    5.4342   -3.1392   20.1537 N      0  0  0           1  1335
   11.1738    0.1149   24.0478 C      0  0  0         999    19
   12.8989   -0.9009   25.6635 H      0  0  0         999    20
   13.6574    0.6515   26.0128 H      0  0  0         999    21
   14.2818   -0.3615   24.7113 H      0  0  0         999    22
   13.8506    2.1647   23.7306 H      0  0  0         999    23
   12.3343    3.2712   22.1465 H      0  0  0         999    24
   10.0797    2.3725   21.7707 H      0  0  0         999    25
    8.2432    0.6549   23.6125 H      0  0  0         999    26
    8.9405   -0.8684   23.0616 H      0  0  0         999    27
    7.3298   -1.1353   21.3056 H      0  0  0         999    28
    8.3722    1.7729   19.3612 H      0  0  0         999    29
    7.5824    2.2224   17.0532 H      0  0  0         999    30
    6.0547    0.6423   15.9852 H      0  0  0         999    31
   10.8587   -0.7437   24.5636 H      0  0  0         999    32
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  3 23  1  0
  4  5  1  0
  4 24  1  0
  5  6  2  0
  5 25  1  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  7 26  1  0
  7 27  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 14 31  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 19 32  1  0
M  END
>  <Name>  (105)
AGN-NEW-c7b24fe3-3
 
>  <G-TOT>  (105)
-44.136
 
>  <RESIDUE_1>  (105)
GLY(143)A
 
>  <RESIDUE_2>  (105)
SER(144)A
 
>  <RESIDUE_3>  (105)
GLU(166)A
 
>  <original SMILES>  (105)
Cc1cccc(CC(=O)Nc2cccnc2C#N)c1
 
>  <ref_mols>  (105)
x0434_0
 
>  <ref_pdb>  (105)
x1093_0
 
$$$$
KIM-UNI-60f168f5-11
  THINK    52020    3D                        KIM-UNI-60F168F5-11(1)
 
 42 44                        999 V2000
    5.8963   -6.5660   21.4863 N      0  0  0         999     1
    6.9943   -5.7723   21.4800 C      0  0  0         999     2
    7.9219   -6.0233   20.7477 O      0  0  0           1   312
    7.0505   -4.5822   22.3865 C      0  0  0         999     4
    7.9035   -3.4882   21.7576 C      0  0  0         999     5
    7.9453   -2.3614   22.6369 N      0  0  0         999     6
    7.8486   -2.4246   24.1558 C      0  0  0         999     7
    6.6586   -1.6042   24.6364 C      0  0  0         999     8
    6.8223   -0.1509   24.2113 C      0  0  0         999     9
    6.8777    0.7901   24.9670 O      0  0  0           1  1823
    6.9058   -0.0582   22.6935 N      0  0  0         999    11
    5.9976    0.6727   21.8652 C      0  0  0         999    12
    4.9213    1.3833   22.4349 C      0  0  0         999    13
    4.0278    2.0855   21.7008 N      0  0  0         999    14
    4.1806    2.0982   20.3549 C      0  0  0         999    15
    5.2324    1.4192   19.7063 C      0  0  0         999    16
    5.3110    1.5686   18.2113 C      0  0  0         999    17
    6.2613    0.5532   17.5443 N      0  0  0           1  1344
    7.5272    0.2412   18.3656 C      0  0  0         999    19
    7.2541   -0.0715   19.8502 C      0  0  0         999    20
    6.1239    0.7252   20.4370 C      0  0  0         999    21
    8.0988   -0.8585   22.1876 C      0  0  0         999    22
    9.0179   -0.4118   21.5434 O      0  0  0         999    23
    5.8529   -7.3389   20.9018 H      0  0  0         999    24
    5.1534   -6.3616   22.0757 H      0  0  0         999    25
    6.0503   -4.2079   22.5484 H      0  0  0         999    26
    7.4817   -4.8729   23.3330 H      0  0  0         999    27
    7.4694   -3.1921   20.8139 H      0  0  0         999    28
    8.9052   -3.8582   21.5952 H      0  0  0         999    29
    7.7231   -3.4519   24.4645 H      0  0  0         999    30
    8.7550   -2.0284   24.5892 H      0  0  0         999    31
    6.5982   -1.6577   25.7134 H      0  0  0         999    32
    5.7516   -2.0031   24.2066 H      0  0  0         999    33
    4.8080    1.3669   23.4788 H      0  0  0         999    34
    3.4897    2.6336   19.7729 H      0  0  0         999    35
    5.6403    2.5692   17.9736 H      0  0  0         999    36
    4.3210    1.4287   17.8023 H      0  0  0         999    37
    6.5329    0.9025   16.6474 H      0  0  0         999    38
    8.0385   -0.5980   17.9177 H      0  0  0         999    39
    8.1811    1.0995   18.3162 H      0  0  0         999    40
    8.1516    0.1172   20.4207 H      0  0  0         999    41
    7.0112   -1.1201   19.9369 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 22  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 22 23  2  0
M  END
>  <Name>  (106)
KIM-UNI-60f168f5-11
 
>  <G-TOT>  (106)
-44.135
 
>  <RESIDUE_1>  (106)
HIS(41)A
 
>  <RESIDUE_2>  (106)
SER(144)A
 
>  <RESIDUE_3>  (106)
GLN(189)A
 
>  <original SMILES>  (106)
NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O
 
>  <ref_mols>  (106)
x0107_0,x0991_0
 
>  <ref_pdb>  (106)
x1093_0
 
$$$$
RUT-UNI-630c5802-2
  THINK    52020    3D                        RUT-UNI-630C5802-2(30)
 
 52 55                        999 V2000
   11.7839    1.9420   22.8263 O      0  0  0         999  1823
   11.0680    2.9141   22.7817 C      0  0  0         999     2
    9.7537    2.7752   22.4837 N      0  0  0           1  1624
    9.2137    1.4769   22.2217 C      0  0  0         999     4
   10.0382    0.3414   22.3104 C      0  0  0         999     5
    9.5076   -0.9357   22.0523 C      0  0  0         999     6
    8.1529   -1.0779   21.7049 C      0  0  0         999     7
    7.6139   -2.3766   21.4428 N      0  0  0         999     8
    8.4405   -3.5355   21.5805 C      0  0  0         999     9
    7.5986   -4.7107   21.9721 C      0  0  0         999    10
    7.8965   -6.0859   21.6158 C      0  0  0         999    11
    6.9473   -6.9469   22.1141 C      0  0  0         999    12
    5.7525   -6.1346   22.9714 S      0  0  0         999    13
    6.4443   -4.6262   22.7151 C      0  0  0         999    14
    6.3198   -2.5086   21.0637 C      0  0  0         999    15
    5.8625   -3.6064   20.8502 O      0  0  0           1  1335
    5.4574   -1.2948   20.9095 C      0  0  0         999    17
    5.5658   -0.7741   19.5099 C      0  0  0         999    18
    4.4842   -0.1000   18.9198 C      0  0  0         999    19
    4.6368    0.3662   17.6020 C      0  0  0         999    20
    5.8629    0.1500   16.9404 C      0  0  0         999    21
    6.9066   -0.4955   17.5106 N      0  0  0           1  1344
    6.7565   -0.9538   18.7763 C      0  0  0         999    23
    7.3267    0.0579   21.6160 C      0  0  0         999    24
    7.8569    1.3351   21.8748 C      0  0  0         999    25
   11.6308    4.2724   23.0562 C      0  0  0         999    26
   12.9953    4.4181   23.3608 C      0  0  0         999    27
   13.5271    5.6955   23.6200 C      0  0  0         999    28
   12.6945    6.8276   23.5743 C      0  0  0         999    29
   11.3280    6.6826   23.2694 C      0  0  0         999    30
   10.7966    5.4054   23.0088 C      0  0  0         999    31
    9.1789    3.5553   22.4483 H      0  0  0         999    32
   11.0501    0.4465   22.5694 H      0  0  0         999    33
   10.1246   -1.7829   22.1188 H      0  0  0         999    34
    8.9288   -3.7421   20.6396 H      0  0  0         999    35
    9.1861   -3.3576   22.3416 H      0  0  0         999    36
    8.7294   -6.3855   21.0504 H      0  0  0         999    37
    6.9671   -7.9876   21.9751 H      0  0  0         999    38
    6.0436   -3.7258   23.0795 H      0  0  0         999    39
    4.4297   -1.5557   21.1168 H      0  0  0         999    40
    5.7816   -0.5325   21.6028 H      0  0  0         999    41
    3.5885    0.0514   19.4469 H      0  0  0         999    42
    3.8507    0.8674   17.1187 H      0  0  0         999    43
    5.9710    0.5063   15.9587 H      0  0  0         999    44
    7.5565   -1.4625   19.2277 H      0  0  0         999    45
    6.3152   -0.0475   21.3558 H      0  0  0         999    46
    7.2401    2.1823   21.8096 H      0  0  0         999    47
   13.6180    3.5737   23.3953 H      0  0  0         999    48
   14.5466    5.8031   23.8478 H      0  0  0         999    49
   13.0920    7.7804   23.7678 H      0  0  0         999    50
   10.7051    7.5271   23.2356 H      0  0  0         999    51
    9.7773    5.2976   22.7799 H      0  0  0         999    52
  1  2  2  0
  2 26  1  0
  2  3  1  0
  3  4  1  0
  3 32  1  0
  4  5  1  0
  4 25  2  0
  5  6  2  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  7 24  2  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 13 14  1  0
 14 39  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 17 40  1  0
 17 41  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 22  2  0
 21 44  1  0
 22 23  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 25 47  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 48  1  0
 28 29  1  0
 28 49  1  0
 29 30  2  0
 29 50  1  0
 30 31  1  0
 30 51  1  0
 31 52  1  0
M  END
>  <Name>  (107)
RUT-UNI-630c5802-2
 
>  <G-TOT>  (107)
-44.118
 
>  <RESIDUE_1>  (107)
GLY(143)A
 
>  <RESIDUE_2>  (107)
SER(144)A
 
>  <RESIDUE_3>  (107)
GLU(166)A
 
>  <original SMILES>  (107)
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1
 
>  <ref_mols>  (107)
x0434_0,x0678_0
 
>  <ref_pdb>  (107)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-5
  THINK    52020    3D                        GAB-REV-4A4E2FF3-5(1)
 
 46 49                        999 V2000
   13.1252    6.4150   23.3021 C      0  0  0         999     1
   11.6973    6.6218   23.7010 C      0  0  0         999     2
   11.4226    6.8871   24.8471 O      0  0  0         999     3
   10.7128    6.5113   22.7766 N      0  0  0         999     4
    9.3520    6.7108   23.1683 C      0  0  0         999     5
    8.4299    5.8716   22.2937 C      0  0  0         999     6
    8.7860    4.4262   22.4521 C      0  0  0         999     7
   10.0530    3.9209   22.7411 C      0  0  0         999     8
    9.9429    2.5293   22.7958 N      0  0  0           1  1624
    8.6195    2.1514   22.5527 C      0  0  0         999    10
    7.9840    0.8984   22.5002 C      0  0  0         999    11
    8.7735   -0.3514   22.7367 C      0  0  0         999    12
   10.1501   -0.2715   23.0112 C      0  0  0         999    13
   10.8936   -1.4453   23.2327 C      0  0  0         999    14
   10.2610   -2.6997   23.1799 C      0  0  0         999    15
    8.8828   -2.7807   22.9051 C      0  0  0         999    16
    8.2083   -4.1160   22.8476 C      0  0  0         999    17
    6.8591   -4.3713   22.5892 N      0  0  0           1  1309
    6.5609   -5.6710   22.6218 N      0  0  0           1   312
    7.7228   -6.3148   22.8883 C      0  0  0         999    20
    8.7946   -5.3664   23.0408 C      0  0  0         999    21
    8.1391   -1.6069   22.6846 C      0  0  0         999    22
    6.6064    0.8181   22.2256 C      0  0  0         999    23
    5.8633    1.9907   22.0032 C      0  0  0         999    24
    4.5122    1.9116   21.7339 F      0  0  0         999    25
    6.4987    3.2457   22.0556 C      0  0  0         999    26
    7.8762    3.3261   22.3312 C      0  0  0         999    27
   13.1787    6.1879   22.2476 H      0  0  0         999    28
   13.6879    7.3144   23.5043 H      0  0  0         999    29
   13.5419    5.5950   23.8683 H      0  0  0         999    30
   10.9296    6.2984   21.8554 H      0  0  0         999    31
    9.2301    6.4186   24.2008 H      0  0  0         999    32
    9.0973    7.7546   23.0590 H      0  0  0         999    33
    8.5529    6.1610   21.2605 H      0  0  0         999    34
    7.4042    6.0274   22.5942 H      0  0  0         999    35
   10.9277    4.4823   22.8900 H      0  0  0         999    36
   10.6743    1.9179   22.9754 H      0  0  0         999    37
   10.6237    0.6648   23.0508 H      0  0  0         999    38
   11.9216   -1.3843   23.4375 H      0  0  0         999    39
   10.8162   -3.5755   23.3453 H      0  0  0         999    40
    6.2078   -3.6763   22.4054 H      0  0  0         999    41
    7.8266   -7.3564   22.9716 H      0  0  0         999    42
    9.8023   -5.5720   23.2523 H      0  0  0         999    43
    7.1107   -1.6675   22.4812 H      0  0  0         999    44
    6.1328   -0.1183   22.1867 H      0  0  0         999    45
    5.9448    4.1220   21.8889 H      0  0  0         999    46
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 10 27  2  0
 11 12  1  0
 11 23  2  0
 12 13  1  0
 12 22  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
 16 22  1  0
 17 21  2  0
 17 18  1  0
 18 19  1  0
 18 41  1  0
 19 20  2  0
 20 21  1  0
 20 42  1  0
 21 43  1  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
M  END
>  <Name>  (108)
GAB-REV-4a4e2ff3-5
 
>  <G-TOT>  (108)
-44.11
 
>  <RESIDUE_1>  (108)
HIS(41)A
 
>  <RESIDUE_2>  (108)
ASN(142)A
 
>  <RESIDUE_3>  (108)
GLU(166)A
 
>  <original SMILES>  (108)
CC(=O)NCCc1c[nH]c2c(-c3cccc(-c4ccn[nH]4)c3)cc(F)cc12
 
>  <ref_mols>  (108)
x0104_0
 
>  <ref_pdb>  (108)
x1093_0
 
$$$$
TRY-UNI-bbd40bb4-4
  THINK    52020    3D                        TRY-UNI-BBD40BB4-4(31)
 
 33 35                        999 V2000
    6.2252   -0.5080   17.1589 O      0  0  0           1  1344
    5.9593   -1.0344   18.2132 C      0  0  0         999     2
    5.1968   -2.2483   18.6170 N      0  0  0         999     3
    5.3690   -1.9315   20.0582 C      0  1  0         999     4
    6.2723   -0.7224   19.6999 C      0  0  0         999     5
    6.1172   -2.9355   20.6999 O      0  0  0           1  1335
    7.1615   -2.3026   21.3989 C      0  0  0         999     7
    7.3931   -0.6402   21.4399 S      0  0  0         999     8
    8.7530   -0.7458   22.4197 C      0  0  0         999     9
    9.5038    0.3842   22.8717 N      0  0  0         999    10
    9.1208    1.6351   22.5186 C      0  0  0         999    11
    8.1502    1.7942   21.8173 O      0  0  0         999    12
    9.8265    2.7075   22.9522 N      0  0  0           1  1624
    9.4138    4.0283   22.5916 C      0  0  0         999    14
    8.2801    4.2196   21.7852 C      0  0  0         999    15
    7.9209    5.5378   21.4537 C      0  0  0         999    16
    8.7002    6.6020   21.9512 C      0  0  0         999    17
    9.7895    6.4183   22.7323 N      0  0  0         999    18
   10.1422    5.1479   23.0431 C      0  0  0         999    19
    9.0579   -2.0484   22.7351 C      0  0  0         999    20
    8.1148   -2.9716   22.1303 C      0  0  0         999    21
    4.7595   -2.9644   18.1303 H      0  0  0         999    22
    4.4539   -1.6664   20.5668 H      0  0  0         999    23
    5.8087    0.2049   20.0024 H      0  0  0         999    24
    7.3099   -0.8278   19.9806 H      0  0  0         999    25
   10.2862    0.2554   23.4303 H      0  0  0         999    26
   10.6116    2.5792   23.5072 H      0  0  0         999    27
    7.7177    3.4028   21.4403 H      0  0  0         999    28
    7.0860    5.7266   20.8456 H      0  0  0         999    29
    8.4220    7.5838   21.7040 H      0  0  0         999    30
   10.9898    4.9911   23.6428 H      0  0  0         999    31
    9.8685   -2.3384   23.3362 H      0  0  0         999    32
    8.1554   -4.0153   22.2374 H      0  0  0         999    33
  1  2  2  0
  2  5  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4  6  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  7 21  2  0
  7  8  1  0
  8  9  1  0
  9 20  2  0
  9 10  1  0
 10 11  1  0
 10 26  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 28  1  0
 16 17  1  0
 16 29  1  0
 17 18  2  0
 17 30  1  0
 18 19  1  0
 19 31  1  0
 20 21  1  0
 20 32  1  0
 21 33  1  0
M  END
>  <Name>  (109)
TRY-UNI-bbd40bb4-4
 
>  <G-TOT>  (109)
-44.087
 
>  <RESIDUE_1>  (109)
GLY(143)A
 
>  <RESIDUE_2>  (109)
SER(144)A
 
>  <RESIDUE_3>  (109)
GLU(166)A
 
>  <original SMILES>  (109)
O=C1CC(Oc2ccc(NC(=O)Nc3cccnc3)s2)N1
 
>  <ref_mols>  (109)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (109)
x1093_0
 
$$$$
TAM-UNI-c140e31a-4
  THINK    52020    3D                        TAM-UNI-C140E31A-4(5)
 
 44 47                        999 V2000
    6.4993   -6.0187   22.7623 N      0  0  0         999     1
    7.0128   -4.9682   21.6082 S      0  0  0         999     2
    7.5454   -5.7073   20.5059 O      0  0  0           1   312
    5.9189   -4.1599   21.1668 O      0  0  0         999     4
    8.3169   -3.9134   22.3018 C      0  0  0         999     5
    9.1642   -4.4115   23.3072 C      0  0  0         999     6
   10.1749   -3.5940   23.8457 C      0  0  0         999     7
   10.3392   -2.2779   23.3790 C      0  0  0         999     8
   11.4765   -1.4974   23.9793 C      0  0  0         999     9
   11.4016    0.0150   23.6868 C      0  0  0         999    10
   10.8739    0.3598   22.2809 C      0  0  0         999    11
    9.5898   -0.3964   21.8869 N      0  0  0         999    12
    8.6076    0.1539   21.1329 C      0  0  0         999    13
    8.7168    1.2886   20.7326 O      0  0  0           1  1621
    7.3874   -0.6451   20.7959 C      0  0  0         999    15
    6.8367   -0.1920   19.4798 C      0  0  0         999    16
    7.1815   -0.7000   18.2280 C      0  0  0         999    17
    6.4415    0.0044   17.2751 N      0  0  0           1  1344
    5.6279    0.9456   17.9119 C      0  0  0         999    19
    4.7580    1.8302   17.3724 N      0  0  0         999    20
    4.0865    2.6543   18.2118 C      0  0  0         999    21
    4.2572    2.6126   19.6108 C      0  0  0         999    22
    5.1564    1.6906   20.1710 C      0  0  0         999    23
    5.8614    0.8429   19.2985 C      0  0  0         999    24
    9.5289   -1.8006   22.4169 C      0  0  0         999    25
    8.4814   -2.5962   21.8333 C      0  0  0         999    26
    5.7797   -6.6070   22.3934 H      0  0  0         999    27
    7.2681   -6.5836   23.0623 H      0  0  0         999    28
    9.0424   -5.3941   23.6566 H      0  0  0         999    29
   10.8069   -3.9672   24.5965 H      0  0  0         999    30
   12.4100   -1.8847   23.5983 H      0  0  0         999    31
   11.4599   -1.6390   25.0498 H      0  0  0         999    32
   12.3845    0.4456   23.8087 H      0  0  0         999    33
   10.7431    0.4666   24.4141 H      0  0  0         999    34
   10.6870    1.4220   22.2263 H      0  0  0         999    35
   11.6429    0.1156   21.5629 H      0  0  0         999    36
    6.6421   -0.5032   21.5646 H      0  0  0         999    37
    7.6478   -1.6916   20.7360 H      0  0  0         999    38
    7.8698   -1.4696   18.0368 H      0  0  0         999    39
    6.4859   -0.1381   16.3167 H      0  0  0         999    40
    3.4135    3.3505   17.8054 H      0  0  0         999    41
    3.7159    3.2659   20.2294 H      0  0  0         999    42
    5.2978    1.6359   21.2098 H      0  0  0         999    43
    7.8595   -2.2067   21.0821 H      0  0  0         999    44
  1  2  1  0
  1 27  1  0
  1 28  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  8 25  2  0
  9 10  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 25  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 40  1  0
 19 24  2  0
 19 20  1  0
 20 21  2  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
 25 26  1  0
 26 44  1  0
M  END
>  <Name>  (110)
TAM-UNI-c140e31a-4
 
>  <G-TOT>  (110)
-44.047
 
>  <RESIDUE_1>  (110)
HIS(41)A
 
>  <RESIDUE_2>  (110)
SER(144)A
 
>  <RESIDUE_3>  (110)
GLU(166)A
 
>  <original SMILES>  (110)
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2
 
>  <ref_mols>  (110)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (110)
x1093_0
 
$$$$
WIL-NOV-649f4ed0-1
  THINK    52020    3D                        WIL-NOV-649F4ED0-1(9)
 
 42 44                        999 V2000
    2.7038   -6.4999   22.1615 N      0  0  0         999  1344
    3.9295   -6.3446   21.9724 C      0  0  0         999     2
    5.3975   -6.1588   21.7459 C      0  0  0         999     3
    6.0708   -5.0398   22.3283 N      0  0  0           1  1309
    6.6070   -5.1424   23.5686 C      0  0  0         999     5
    6.5162   -6.1789   24.1822 O      0  0  0         999  1621
    7.3118   -3.9707   24.1784 C      0  0  0         999     7
    7.4246   -2.7672   23.4603 C      0  0  0         999     8
    8.0877   -1.6656   24.0319 C      0  0  0         999     9
    8.2015   -0.4421   23.3003 N      0  0  0         999    10
    7.6536   -0.1978   21.9003 C      0  0  0         999    11
    8.7851    0.1945   20.9595 C      0  0  0         999    12
    9.4577    1.4675   21.4562 O      0  0  0           1  1621
   10.0290    1.2450   22.8502 C      0  0  0         999    14
    8.9137    0.8663   23.8156 C      0  0  0         999    15
    8.6379   -1.7666   25.3218 C      0  0  0         999    16
    8.5253   -2.9712   26.0414 C      0  0  0         999    17
    7.8616   -4.0726   25.4701 C      0  0  0         999    18
    7.7143   -5.6249   26.3992 S      0  0  0         999    19
    9.0054   -6.5818   26.0570 N      0  0  0           1   331
    7.7056   -5.3335   27.7992 O      0  0  0         999    21
    6.5043   -6.2947   26.0356 O      0  0  0         999  1823
    5.8227   -6.6695   20.3724 C      0  0  0         999    23
    6.1199   -7.4972   21.6189 C      0  0  0         999    24
    6.1435   -4.2073   21.8358 H      0  0  0         999    25
    7.0142   -2.6905   22.4971 H      0  0  0         999    26
    7.1827   -1.0997   21.5377 H      0  0  0         999    27
    6.9244    0.5979   21.9350 H      0  0  0         999    28
    8.3861    0.3628   19.9702 H      0  0  0         999    29
    9.5122   -0.6033   20.9214 H      0  0  0         999    30
   10.5050    2.1526   23.1912 H      0  0  0         999    31
   10.7583    0.4492   22.8155 H      0  0  0         999    32
    9.3322    0.6854   24.7949 H      0  0  0         999    33
    8.1953    1.6707   23.8722 H      0  0  0         999    34
    9.1325   -0.9443   25.7480 H      0  0  0         999    35
    8.9366   -3.0480   27.0044 H      0  0  0         999    36
    8.9372   -7.4418   26.5629 H      0  0  0         999    37
    9.8470   -6.1092   26.3185 H      0  0  0         999    38
    6.7048   -6.1595   20.0144 H      0  0  0         999    39
    5.0752   -7.0066   19.6696 H      0  0  0         999    40
    7.1569   -7.4181   21.9104 H      0  0  0         999    41
    5.5815   -8.4168   21.7939 H      0  0  0         999    42
  1  2  3  0
  2  3  1  0
  3 23  1  0
  3 24  1  0
  3  4  1  0
  4  5  1  0
  4 25  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  8 26  1  0
  9 16  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 37  1  0
 20 38  1  0
 23 24  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
>  <Name>  (111)
WIL-NOV-649f4ed0-1
 
>  <G-TOT>  (111)
-44.013
 
>  <RESIDUE_1>  (111)
CYS(44)A
 
>  <RESIDUE_2>  (111)
ASN(142)A
 
>  <RESIDUE_3>  (111)
GLU(166)A
 
>  <original SMILES>  (111)
N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1
 
>  <ref_mols>  (111)
x1086_0
 
>  <ref_pdb>  (111)
x1093_0
 
$$$$
TRY-UNI-9f475305-1
  THINK    52020    3D                        TRY-UNI-9F475305-1(1)
 
 51 53                        999 V2000
    3.8623    2.2806   19.7673 C      0  0  0         999     1
    4.9021    1.6901   18.8666 C      0  0  0         999     2
    4.5835    1.2916   17.5565 C      0  0  0         999     3
    5.6003    0.7521   16.7421 C      0  0  0         999     4
    6.8760    0.5904   17.1623 N      0  0  0           1  1344
    7.1810    0.9647   18.4282 C      0  0  0         999     6
    6.2252    1.5176   19.3049 C      0  0  0         999     7
    6.5992    1.9045   20.6298 N      0  0  0         999     8
    7.8756    1.7336   21.0507 C      0  0  0         999     9
    8.6981    1.2544   20.3065 O      0  0  0           1  1621
    8.2673    2.1388   22.4375 C      0  0  0         999    11
    9.3827    1.2652   22.9215 C      0  0  0         999    12
   10.7186    1.6416   22.6966 C      0  0  0         999    13
   11.7675    0.8211   23.1504 C      0  0  0         999    14
   13.1893    1.2235   22.9101 C      0  0  0         999    15
   14.3767    1.5596   22.7094 N      0  0  0         999    16
   11.4817   -0.3761   23.8293 C      0  0  0         999    17
   10.1445   -0.7541   24.0549 C      0  0  0         999    18
    9.0953    0.0670   23.6021 C      0  0  0         999    19
    7.6732   -0.3338   23.8439 C      0  0  0         999    20
    7.5711   -1.7799   23.8671 N      0  0  0         999    21
    8.0218   -2.3071   22.5737 C      0  0  0         999    22
    7.8936   -3.8430   22.5209 C      0  0  0         999    23
    6.5205   -4.3656   22.9725 C      0  0  0         999    24
    6.6046   -5.7530   23.1923 O      0  0  0           1  1309
    6.0132   -3.6817   24.2554 C      0  0  0         999    26
    6.2092   -2.1525   24.2733 C      0  0  0         999    27
    4.3046    2.5189   20.7235 H      0  0  0         999    28
    3.0637    1.5675   19.9093 H      0  0  0         999    29
    3.4665    3.1800   19.3193 H      0  0  0         999    30
    3.6047    1.3937   17.1907 H      0  0  0         999    31
    5.3556    0.4623   15.7631 H      0  0  0         999    32
    8.1659    0.8381   18.7689 H      0  0  0         999    33
    5.9389    2.2893   21.2274 H      0  0  0         999    34
    8.5947    3.1680   22.4316 H      0  0  0         999    35
    7.4174    2.0353   23.0961 H      0  0  0         999    36
   10.9333    2.5359   22.1898 H      0  0  0         999    37
   12.2649   -0.9884   24.1677 H      0  0  0         999    38
    9.9299   -1.6487   24.5610 H      0  0  0         999    39
    7.3449    0.0642   24.7928 H      0  0  0         999    40
    7.0496    0.0584   23.0541 H      0  0  0         999    41
    9.0536   -2.0302   22.4159 H      0  0  0         999    42
    7.4177   -1.8768   21.7885 H      0  0  0         999    43
    8.0835   -4.1778   21.5118 H      0  0  0         999    44
    8.6475   -4.2685   23.1667 H      0  0  0         999    45
    5.8068   -4.1857   22.1819 H      0  0  0         999    46
    5.7372   -6.0540   23.4724 H      0  0  0         999    47
    4.9636   -3.9033   24.3807 H      0  0  0         999    48
    6.5489   -4.1000   25.0950 H      0  0  0         999    49
    6.0209   -1.7809   25.2698 H      0  0  0         999    50
    5.5040   -1.7003   23.5916 H      0  0  0         999    51
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 31  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  8  9  1  0
  8 34  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 17  1  0
 15 16  3  0
 17 18  2  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 19 20  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 27  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 26  1  0
 24 25  1  0
 24 46  1  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END
>  <Name>  (112)
TRY-UNI-9f475305-1
 
>  <G-TOT>  (112)
-43.992
 
>  <RESIDUE_1>  (112)
ASN(142)A
 
>  <RESIDUE_2>  (112)
SER(144)A
 
>  <RESIDUE_3>  (112)
GLU(166)A
 
>  <original SMILES>  (112)
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1
 
>  <ref_mols>  (112)
x0104_0,x0161_0
 
>  <ref_pdb>  (112)
x1093_0
 
$$$$
MAR-UNI-c84db004-16
  THINK    52020    3D                        MAR-UNI-C84DB004-16(8)
 
 41 45                        999 V2000
    4.7543   -3.6137   25.6356 C      0  0  0         999     1
    5.8342   -2.6954   25.1545 C      0  0  0         999     2
    5.9713   -1.4145   25.7177 C      0  0  0         999     3
    6.9855   -0.5507   25.2651 C      0  0  0         999     4
    7.1213    0.7308   25.8298 O      0  0  0           1  1823
    7.8634   -0.9672   24.2490 C      0  0  0         999     6
    8.9451    0.0055   23.8656 C      0  0  0         999     7
    9.2318    0.9740   24.5281 O      0  0  0         999     8
    9.6518   -0.3559   22.5433 C      0  2  0         999     9
    9.9024   -1.8706   22.3120 C      0  0  0         999    10
    8.5595   -2.5912   22.6078 C      0  2  0         999    11
    7.8892   -1.6528   21.6252 C      0  0  0         999    12
    8.4817   -0.4436   21.5909 C      0  0  0         999    13
    8.0213    0.6813   20.7012 C      0  0  0         999    14
    8.5627    1.7612   20.6891 O      0  0  0         999  1621
    6.8634    0.3686   19.8472 C      0  0  0         999    16
    6.3780    1.3636   18.9805 C      0  0  0         999    17
    5.2731    1.0976   18.1511 C      0  0  0         999    18
    4.6528   -0.1635   18.1876 C      0  0  0         999    19
    5.1381   -1.1604   19.0550 C      0  0  0         999    20
    4.5175   -2.4226   19.0933 O      0  0  0           1  1339
    6.2436   -0.8947   19.8838 C      0  0  0         999    22
    6.6967   -2.0170   20.7787 C      0  0  0         999    23
    6.1597   -3.0985   20.8146 O      0  0  0           1  1335
    8.5146   -3.9575   22.2750 O      0  0  0         999  1823
    7.7331   -2.1928   23.7095 C      0  0  0         999    26
    6.7134   -3.1137   24.1378 C      0  0  0         999    27
    4.8018   -4.5462   25.0929 H      0  0  0         999    28
    3.7918   -3.1521   25.4719 H      0  0  0         999    29
    4.8874   -3.8041   26.6904 H      0  0  0         999    30
    5.3162   -1.1023   26.4766 H      0  0  0         999    31
    7.8611    1.1554   25.3894 H      0  0  0         999    32
   10.4527    0.3036   22.2435 H      0  0  0         999    33
   10.1857   -2.0387   21.2834 H      0  0  0         999    34
   10.6745   -2.2287   22.9768 H      0  0  0         999    35
    6.8405    2.3059   18.9523 H      0  0  0         999    36
    4.9116    1.8415   17.5043 H      0  0  0         999    37
    3.8282   -0.3617   17.5685 H      0  0  0         999    38
    4.9924   -2.9501   19.7395 H      0  0  0         999    39
    7.6399   -4.2791   22.5054 H      0  0  0         999    40
    6.6280   -4.0669   23.7058 H      0  0  0         999    41
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 27  2  0
  3  4  2  0
  3 31  1  0
  4  6  1  0
  4  5  1  0
  5 32  1  0
  6  7  1  0
  6 26  2  0
  7  9  1  0
  7  8  2  0
  9 10  1  0
  9 13  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 25  1  0
 11 26  1  0
 12 13  2  0
 12 23  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 20  2  0
 19 38  1  0
 20 22  1  0
 20 21  1  0
 21 39  1  0
 22 23  1  0
 23 24  2  0
 25 40  1  0
 26 27  1  0
 27 41  1  0
M  END
>  <Name>  (113)
MAR-UNI-c84db004-16
 
>  <G-TOT>  (113)
-43.939
 
>  <RESIDUE_1>  (113)
GLY(143)A
 
>  <RESIDUE_2>  (113)
SER(144)A
 
>  <RESIDUE_3>  (113)
GLN(189)A
 
>  <original SMILES>  (113)
Cc1cc(O)c2c(c1)C1(O)CC(C2=O)C2=C1C(=O)c1c(O)cccc1C2=O
 
>  <ref_mols>  (113)
x0072_0
 
>  <ref_pdb>  (113)
x1093_0
 
$$$$
KIM-UNI-60f168f5-6
  THINK    52020    3D                        KIM-UNI-60F168F5-6(64)
 
 36 37                        999 V2000
    5.3299   -1.8285   20.5046 C      0  0  0         999     1
    5.8339   -0.9995   19.3645 C      0  0  0         999     2
    5.1496   -0.9642   18.1369 C      0  0  0         999     3
    5.6568   -0.1586   17.0971 C      0  0  0         999     4
    6.7817    0.5832   17.2183 N      0  0  0           1  1344
    7.4472    0.5412   18.3974 C      0  0  0         999     6
    7.0045   -0.2337   19.4891 C      0  0  0         999     7
    7.7420   -0.2396   20.7141 N      0  0  0         999     8
    9.0290    0.5329   20.9721 C      0  0  0         999     9
    9.1463    1.7322   20.8867 O      0  0  0           1  1621
   10.1463   -0.4291   21.3536 C      0  0  0         999    11
    9.7674   -1.1936   22.6151 C      0  0  0         999    12
    8.4901   -1.9885   22.3786 N      0  0  0         999    13
    8.3768   -3.4099   22.4864 C      0  0  0         999    14
    7.3016   -3.9012   21.5262 C      0  0  0         999    15
    7.1729   -5.3897   21.6199 C      0  0  0         999    16
    7.9248   -6.1774   20.8135 N      0  0  0           1   312
    6.4041   -5.8852   22.4089 O      0  0  0         999   312
    7.3512   -1.0467   22.0105 C      0  0  0         999    19
    6.3121   -0.9358   22.6164 O      0  0  0         999  1335
    5.9917   -1.7202   21.3513 H      0  0  0         999    21
    5.2959   -2.8659   20.2063 H      0  0  0         999    22
    4.3382   -1.4997   20.7783 H      0  0  0         999    23
    4.2753   -1.5285   17.9968 H      0  0  0         999    24
    5.1368   -0.1331   16.1852 H      0  0  0         999    25
    8.3255    1.1068   18.5024 H      0  0  0         999    26
   11.0538    0.1286   21.5318 H      0  0  0         999    27
   10.3082   -1.1281   20.5464 H      0  0  0         999    28
   10.5670   -1.8704   22.8775 H      0  0  0         999    29
    9.6099   -0.4949   23.4235 H      0  0  0         999    30
    8.1029   -3.6728   23.4975 H      0  0  0         999    31
    9.3222   -3.8684   22.2366 H      0  0  0         999    32
    6.3572   -3.4434   21.7813 H      0  0  0         999    33
    7.5709   -3.6279   20.5167 H      0  0  0         999    34
    7.8468   -7.1427   20.8686 H      0  0  0         999    35
    8.5411   -5.7760   20.1811 H      0  0  0         999    36
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 15 34  1  0
 16 17  1  0
 16 18  2  0
 17 35  1  0
 17 36  1  0
 19 20  2  0
M  END
>  <Name>  (114)
KIM-UNI-60f168f5-6
 
>  <G-TOT>  (114)
-43.933
 
>  <RESIDUE_1>  (114)
HIS(41)A
 
>  <RESIDUE_2>  (114)
SER(144)A
 
>  <RESIDUE_3>  (114)
GLU(166)A
 
>  <original SMILES>  (114)
Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O
 
>  <ref_mols>  (114)
x0107_0,x0991_0
 
>  <ref_pdb>  (114)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-21
  THINK    52020    3D                        GAB-REV-70CC3CA5-21(1)
 
 40 41                        999 V2000
    5.3193   -5.8283   21.2259 C      0  0  0         999     1
    6.0743   -4.5627   21.4884 C      0  0  0         999     2
    5.9038   -3.5995   20.7795 O      0  0  0           1  1335
    6.9491   -4.4974   22.5211 N      0  0  0           1  1309
    7.6704   -3.2883   22.7718 C      0  0  0         999     5
    8.5765   -3.2193   23.8446 C      0  0  0         999     6
    9.2857   -2.0296   24.0923 C      0  0  0         999     7
    9.0892   -0.9081   23.2674 C      0  0  0         999     8
    9.8102    0.3008   23.5196 N      0  0  0         999     9
    9.6126    1.4399   22.6780 C      0  0  0         999    10
   10.8763    2.2394   22.6076 C      0  0  0         999    11
   11.9416    1.6789   22.7090 O      0  0  0         999    12
   10.8256    3.5820   22.4316 N      0  0  0           1  1822
   12.0360    4.3406   22.3651 C      0  0  0         999    14
   11.9968    5.7377   22.1811 C      0  0  0         999    15
   13.1086    6.5046   22.1035 N      0  0  0         999    16
   14.3123    5.8916   22.2056 C      0  0  0         999    17
   14.4393    4.5004   22.3965 C      0  0  0         999    18
   13.2848    3.7054   22.4821 C      0  0  0         999    19
   13.3809    2.2263   22.6917 C      0  0  0         999    20
    8.1822   -0.9764   22.1931 C      0  0  0         999    21
    7.4738   -2.1664   21.9448 C      0  0  0         999    22
    5.5980   -6.5754   21.9543 H      0  0  0         999    23
    4.2592   -5.6350   21.2981 H      0  0  0         999    24
    5.5528   -6.1876   20.2345 H      0  0  0         999    25
    7.0861   -5.2708   23.0903 H      0  0  0         999    26
    8.7241   -4.0561   24.4614 H      0  0  0         999    27
    9.9621   -1.9792   24.8938 H      0  0  0         999    28
   10.4334    0.3481   24.2614 H      0  0  0         999    29
    9.3412    1.1102   21.6861 H      0  0  0         999    30
    8.8210    2.0531   23.0826 H      0  0  0         999    31
    9.9683    4.0285   22.3506 H      0  0  0         999    32
   11.0601    6.2054   22.1004 H      0  0  0         999    33
   15.1833    6.4743   22.1401 H      0  0  0         999    34
   15.3902    4.0619   22.4742 H      0  0  0         999    35
   12.3890    1.8007   22.7291 H      0  0  0         999    36
   13.9308    1.7832   21.8746 H      0  0  0         999    37
   13.8938    2.0268   23.6210 H      0  0  0         999    38
    8.0343   -0.1391   21.5769 H      0  0  0         999    39
    6.7984   -2.2175   21.1424 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 22  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8 21  2  0
  8  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 33  1  0
 16 17  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 22 40  1  0
M  END
>  <Name>  (115)
GAB-REV-70cc3ca5-21
 
>  <G-TOT>  (115)
-43.93
 
>  <RESIDUE_1>  (115)
ASN(142)A
 
>  <RESIDUE_2>  (115)
GLY(143)A
 
>  <RESIDUE_3>  (115)
GLN(189)A
 
>  <original SMILES>  (115)
CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1
 
>  <ref_mols>  (115)
x0107_0
 
>  <ref_pdb>  (115)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-30
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-30(1)
 
 51 53                        999 V2000
    6.4807    2.0082   21.1155 C      0  0  0         999     1
    6.7997    0.8383   21.6788 C      0  0  0         999     2
    8.1844    0.2903   21.5336 C      0  0  0         999     3
    9.0148    0.9044   20.9073 O      0  0  0           1  1621
    8.5066   -0.8950   22.1049 N      0  0  0         999     5
    9.8305   -1.4157   21.9649 C      0  0  0         999     6
   10.2793   -2.5800   22.4837 N      0  0  0         999     7
   11.5296   -2.7364   22.1594 O      0  0  0         999     8
   11.9676   -1.6752   21.4077 C      0  0  0         999     9
   10.9167   -0.7852   21.2447 C      0  0  0         999    10
   13.3485   -1.5072   20.8545 C      0  0  0         999    11
   14.3938   -2.1757   21.7420 C      0  0  0         999    12
   14.2224   -0.6600   21.7750 C      0  0  0         999    13
    7.5247   -1.6231   22.8474 C      0  2  0         999    14
    7.8055   -3.0899   22.7498 C      0  0  0         999    15
    8.9445   -3.4693   22.6157 O      0  0  0         999    16
    6.7905   -3.9846   22.8108 N      0  0  0           1  1309
    7.0652   -5.3847   22.7170 C      0  0  0         999    18
    5.7636   -6.1694   22.8126 C      0  0  0         999    19
    7.7365   -5.6795   21.3825 C      0  0  0         999    20
    7.9913   -5.7970   23.8532 C      0  0  0         999    21
    7.5747   -1.2021   24.2831 C      0  0  0         999    22
    8.4116   -1.8736   25.1886 C      0  0  0         999    23
    8.4172   -1.4428   26.5264 C      0  0  0         999    24
    7.5979   -0.3570   26.8954 C      0  0  0         999    25
    6.7947    0.2932   26.0229 N      0  0  0           1  1823
    6.7812   -0.1281   24.7356 C      0  0  0         999    27
    5.5093    2.3930   21.2174 H      0  0  0         999    28
    7.2023    2.5424   20.5709 H      0  0  0         999    29
    6.0782    0.3046   22.2231 H      0  0  0         999    30
   10.9109    0.1271   20.7249 H      0  0  0         999    31
   13.4975   -1.4674   19.7857 H      0  0  0         999    32
   15.2683   -2.4644   21.1778 H      0  0  0         999    33
   14.0795   -2.7696   22.5871 H      0  0  0         999    34
   15.0075   -0.1598   21.2275 H      0  0  0         999    35
   13.7878   -0.1875   22.6434 H      0  0  0         999    36
    6.5437   -1.4167   22.4456 H      0  0  0         999    37
    5.8774   -3.6755   22.9187 H      0  0  0         999    38
    5.2790   -5.9670   23.7566 H      0  0  0         999    39
    5.9764   -7.2253   22.7386 H      0  0  0         999    40
    5.1096   -5.8778   22.0044 H      0  0  0         999    41
    8.6611   -5.1272   21.3046 H      0  0  0         999    42
    7.9439   -6.7367   21.3123 H      0  0  0         999    43
    7.0770   -5.3897   20.5779 H      0  0  0         999    44
    8.9176   -5.2450   23.7936 H      0  0  0         999    45
    8.1988   -6.8544   23.7799 H      0  0  0         999    46
    7.5121   -5.5909   24.7988 H      0  0  0         999    47
    9.0162   -2.6726   24.8754 H      0  0  0         999    48
    9.0212   -1.9225   27.2389 H      0  0  0         999    49
    7.6113   -0.0378   27.8959 H      0  0  0         999    50
    6.1571    0.3638   24.0496 H      0  0  0         999    51
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 31  1  0
 11 12  1  0
 11 13  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 22  1  0
 14 37  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 38  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 27 51  1  0
M  END
>  <Name>  (116)
ERI-UCB-fbdd3ea1-30
 
>  <G-TOT>  (116)
-43.915
 
>  <RESIDUE_1>  (116)
ASN(142)A
 
>  <RESIDUE_2>  (116)
GLU(166)A
 
>  <RESIDUE_3>  (116)
GLN(189)A
 
>  <original SMILES>  (116)
C=CC(=O)N(c1cc(C2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (116)
x0072_0
 
>  <ref_pdb>  (116)
x1093_0
 
$$$$
BAR-COM-4e090d3a-33
  THINK    52020    3D                        BAR-COM-4E090D3A-33(14)
 
 49 52                        999 V2000
   13.9133    5.8264   21.9382 C      0  0  0         999     1
   13.0896    4.2438   21.6043 S      0  0  0         999     2
   13.7711    3.1221   22.8588 C      0  0  0         999     3
   13.1583    1.7661   22.6926 C      0  0  0         999     4
   13.7574    0.6051   22.9981 N      0  0  0         999     5
   12.8547   -0.4121   22.6969 C      0  0  0         999     6
   12.9840   -1.8064   22.8300 C      0  0  0         999     7
   11.9233   -2.6516   22.4559 C      0  0  0         999     8
   10.7323   -2.1038   21.9484 C      0  0  0         999     9
   10.6018   -0.7083   21.8152 C      0  0  0         999    10
   11.6619    0.1370   22.1899 C      0  0  0         999    11
   11.8773    1.5178   22.1962 N      0  0  0         999    12
   10.9423    2.5106   21.7663 C      0  0  0         999    13
    9.5520    2.0024   21.9878 C      0  0  0         999    14
    8.9945    1.3924   21.1063 O      0  0  0           1  1621
    8.9233    2.2247   23.1677 N      0  0  0         999    16
    7.5948    1.7366   23.3731 C      0  1  0         999    17
    6.8437    2.6627   24.3475 C      0  0  0         999    18
    6.3462    1.7366   25.4886 C      0  0  0         999    19
    6.8102    0.4333   25.2278 O      0  0  0           1  1823
    7.6458    0.3636   24.0992 C      0  2  0         999    21
    7.1531   -0.7082   23.1768 C      0  0  0         999    22
    7.6376   -2.0252   23.2733 C      0  0  0         999    23
    7.1342   -3.0016   22.3911 C      0  0  0         999    24
    6.2054   -2.7346   21.4432 N      0  0  0           1  1335
    5.7467   -1.4638   21.3435 C      0  0  0         999    26
    6.1938   -0.4290   22.1901 C      0  0  0         999    27
   13.5727    6.5731   21.2361 H      0  0  0         999    28
   13.6797    6.1465   22.9431 H      0  0  0         999    29
   14.9818    5.7029   21.8408 H      0  0  0         999    30
   13.5399    3.5019   23.8439 H      0  0  0         999    31
   14.8417    3.0531   22.7397 H      0  0  0         999    32
   13.8736   -2.2170   23.2090 H      0  0  0         999    33
   12.0212   -3.6927   22.5559 H      0  0  0         999    34
    9.9402   -2.7349   21.6691 H      0  0  0         999    35
    9.7131   -0.2978   21.4357 H      0  0  0         999    36
   11.0887    2.7117   20.7152 H      0  0  0         999    37
   11.0910    3.4188   22.3329 H      0  0  0         999    38
    9.3740    2.7151   23.8730 H      0  0  0         999    39
    7.0656    1.6561   22.4347 H      0  0  0         999    40
    5.9984    3.1109   23.8462 H      0  0  0         999    41
    7.5042    3.4238   24.7355 H      0  0  0         999    42
    6.7449    2.0798   26.4319 H      0  0  0         999    43
    5.2667    1.7426   25.5221 H      0  0  0         999    44
    8.6596    0.1468   24.4051 H      0  0  0         999    45
    8.3624   -2.2763   23.9906 H      0  0  0         999    46
    7.4960   -3.9843   22.4735 H      0  0  0         999    47
    5.0313   -1.2414   20.6079 H      0  0  0         999    48
    5.8120    0.5434   22.0841 H      0  0  0         999    49
  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 31  1  0
  3 32  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  7 33  1  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 13  1  0
 13 14  1  0
 13 37  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 21  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 21 22  1  0
 21 45  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 26 27  2  0
 26 48  1  0
 27 49  1  0
M  END
>  <Name>  (117)
BAR-COM-4e090d3a-33
 
>  <G-TOT>  (117)
-43.898
 
>  <RESIDUE_1>  (117)
GLY(143)A
 
>  <RESIDUE_2>  (117)
GLU(166)A
 
>  <RESIDUE_3>  (117)
GLN(189)A
 
>  <original SMILES>  (117)
CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1
 
>  <ref_mols>  (117)
x0434_0
 
>  <ref_pdb>  (117)
x1093_0
 
$$$$
MED-UNK-7e7dab56-2
  THINK    52020    3D                        MED-UNK-7E7DAB56-2(74)
 
 38 39                        999 V2000
    4.8374   -5.7441   22.0951 C      0  0  0         999     1
    6.2338   -5.5208   22.6608 C      0  0  0         999     2
    6.6878   -4.2091   22.3170 N      0  0  0           1  1309
    6.2674   -3.6261   21.1683 C      0  0  0         999     4
    5.5091   -4.2144   20.4347 O      0  0  0         999     5
    6.7427   -2.2530   20.8083 C      0  0  0         999     6
    6.3040   -1.6460   19.6184 C      0  0  0         999     7
    6.7513   -0.3559   19.2793 C      0  0  0         999     8
    6.1838    0.4258   17.7427 S      0  0  0         999     9
    7.3535    1.4382   17.1894 N      0  0  0         999  1344
    5.9407   -0.5879   16.7638 O      0  0  0           1  1344
    4.9822    1.1613   17.9880 O      0  0  0         999  1344
    7.6376    0.3283   20.1297 C      0  0  0         999    13
    8.0774   -0.2787   21.3213 C      0  0  0         999    14
    9.0218    0.4483   22.2271 C      0  0  0         999    15
    9.4002    1.5589   21.9395 O      0  0  0           1  1621
    9.4522   -0.1394   23.3696 N      0  0  0         999  1309
   10.3544    0.5550   24.2350 C      0  1  0         999    18
   11.2611    1.5035   23.4562 C      0  0  0         999    19
   11.8052    0.1700   23.9592 C      0  2  0         999    20
   12.5954    0.3339   25.0786 F      0  0  0         999    21
    7.6293   -1.5683   21.6609 C      0  0  0         999    22
    8.2346   -2.4051   23.3079 Br     0  0  0         999    23
    4.4891   -6.7338   22.3513 H      0  0  0         999    24
    4.1623   -5.0089   22.5071 H      0  0  0         999    25
    4.8659   -5.6417   21.0202 H      0  0  0         999    26
    6.2053   -5.6205   23.7358 H      0  0  0         999    27
    6.9104   -6.2551   22.2491 H      0  0  0         999    28
    7.2967   -3.7368   22.9060 H      0  0  0         999    29
    5.6422   -2.1559   18.9825 H      0  0  0         999    30
    7.0539    1.8764   16.3419 H      0  0  0         999    31
    8.1886    0.9164   17.0154 H      0  0  0         999    32
    7.9711    1.2911   19.8762 H      0  0  0         999    33
    9.1483   -1.0312   23.6005 H      0  0  0         999    34
   10.0476    0.8086   25.2389 H      0  0  0         999    35
   11.0518    1.4732   22.3971 H      0  0  0         999    36
   11.5923    2.4249   23.9119 H      0  0  0         999    37
   12.0270   -0.6191   23.2560 H      0  0  0         999    38
  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 29  1  0
  4  6  1  0
  4  5  2  0
  6  7  1  0
  6 22  2  0
  7  8  2  0
  7 30  1  0
  8 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 10 31  1  0
 10 32  1  0
 13 14  2  0
 13 33  1  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 18 20  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 22 23  1  0
M  END
>  <Name>  (118)
MED-UNK-7e7dab56-2
 
>  <G-TOT>  (118)
-43.775
 
>  <RESIDUE_1>  (118)
ASN(142)A
 
>  <RESIDUE_2>  (118)
SER(144)A
 
>  <RESIDUE_3>  (118)
GLU(166)A
 
>  <original SMILES>  (118)
CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (118)
x0946_0
 
>  <ref_pdb>  (118)
x1093_0
 
$$$$
MAK-UNK-1cb0e944-3
  THINK    52020    3D                        MAK-UNK-1CB0E944-3(3)
 
 43 44                        999 V2000
    6.4452    1.8023   16.9842 N      0  0  0         999     1
    5.8891    0.5205   17.8504 S      0  0  0         999     2
    6.2252   -0.6884   17.1643 O      0  0  0           1  1344
    4.4691    0.6151   17.9946 O      0  0  0         999     4
    6.6725    0.5109   19.4882 C      0  0  0         999     5
    8.1840    0.3909   19.3416 C      0  0  0         999     6
    8.8230    0.3975   20.6959 C      0  0  0         999     7
    9.1661    1.4420   21.1970 O      0  0  0           1  1621
    9.0169   -0.7683   21.3592 N      0  0  0         999     9
    9.6272   -0.7600   22.6524 C      0  0  0         999    10
   10.0568    0.3742   23.3011 C      0  0  0         999    11
   10.7252    0.0233   24.8013 S      0  0  0         999    12
   10.4722   -1.6301   24.6469 C      0  0  0         999    13
    9.8733   -1.9481   23.4500 C      0  0  0         999    14
    9.5210   -3.3400   23.0246 C      0  0  0         999    15
    9.2198   -4.1372   24.1983 N      0  0  0         999    16
    8.8765   -5.4992   23.7720 C      0  0  0         999    17
    8.4992   -6.3843   24.9775 C      0  0  0         999    18
    7.4705   -5.7394   25.9217 C      0  0  0         999    19
    7.4337   -6.4644   27.1280 O      0  0  0           3   331
    7.7850   -4.2635   26.2292 C      0  0  0         999    21
    8.2015   -3.4378   24.9950 C      0  0  0         999    22
    6.0177    1.8144   16.0797 H      0  0  0         999    23
    7.4370    1.7276   16.8814 H      0  0  0         999    24
    6.4344    1.4294   20.0048 H      0  0  0         999    25
    6.2998   -0.3275   20.0586 H      0  0  0         999    26
    8.5562    1.2249   18.7648 H      0  0  0         999    27
    8.4245   -0.5328   18.8349 H      0  0  0         999    28
    8.7417   -1.6080   20.9571 H      0  0  0         999    29
    9.9760    1.3438   22.9054 H      0  0  0         999    30
   10.7387   -2.3363   25.3770 H      0  0  0         999    31
    8.6556   -3.3103   22.3785 H      0  0  0         999    32
   10.3537   -3.7786   22.4939 H      0  0  0         999    33
    9.7216   -5.9358   23.2601 H      0  0  0         999    34
    8.0382   -5.4544   23.0923 H      0  0  0         999    35
    8.1059   -7.3233   24.6164 H      0  0  0         999    36
    9.3973   -6.5880   25.5429 H      0  0  0         999    37
    6.4965   -5.7940   25.4576 H      0  0  0         999    38
    6.7860   -6.0429   27.6981 H      0  0  0         999    39
    6.9174   -3.8056   26.6819 H      0  0  0         999    40
    8.5944   -4.2326   26.9442 H      0  0  0         999    41
    8.5959   -2.4857   25.3201 H      0  0  0         999    42
    7.3313   -3.2650   24.3787 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 21  1  0
 19 20  1  0
 19 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
M  END
>  <Name>  (119)
MAK-UNK-1cb0e944-3
 
>  <G-TOT>  (119)
-43.768
 
>  <RESIDUE_1>  (119)
CYS(44)A
 
>  <RESIDUE_2>  (119)
SER(144)A
 
>  <RESIDUE_3>  (119)
GLU(166)A
 
>  <original SMILES>  (119)
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1
 
>  <ref_mols>  (119)
x0195_0,x0387_0
 
>  <ref_pdb>  (119)
x1093_0
 
$$$$
MAK-UNK-5e88aa6a-5
  THINK    52020    3D                        MAK-UNK-5E88AA6A-5(3)
 
 43 44                        999 V2000
    6.4452    1.8023   16.9842 N      0  0  0         999     1
    5.8891    0.5205   17.8504 S      0  0  0         999     2
    6.2252   -0.6884   17.1643 O      0  0  0           1  1344
    4.4691    0.6151   17.9946 O      0  0  0         999     4
    6.6725    0.5109   19.4882 C      0  0  0         999     5
    8.1840    0.3909   19.3416 C      0  0  0         999     6
    8.8230    0.3975   20.6959 C      0  0  0         999     7
    9.1661    1.4420   21.1970 O      0  0  0           1  1621
    9.0169   -0.7683   21.3592 N      0  0  0         999     9
    9.6272   -0.7600   22.6524 C      0  0  0         999    10
   10.0568    0.3742   23.3011 C      0  0  0         999    11
   10.7252    0.0233   24.8013 S      0  0  0         999    12
   10.4722   -1.6301   24.6469 C      0  0  0         999    13
    9.8733   -1.9481   23.4500 C      0  0  0         999    14
    9.5210   -3.3400   23.0246 C      0  0  0         999    15
    9.2198   -4.1372   24.1983 N      0  0  0         999    16
    8.8765   -5.4992   23.7720 C      0  0  0         999    17
    8.4992   -6.3843   24.9775 C      0  0  0         999    18
    7.4705   -5.7394   25.9217 C      0  0  0         999    19
    7.4337   -6.4644   27.1280 O      0  0  0           3   331
    7.7850   -4.2635   26.2292 C      0  0  0         999    21
    8.2015   -3.4378   24.9950 C      0  0  0         999    22
    6.0177    1.8144   16.0797 H      0  0  0         999    23
    7.4370    1.7276   16.8814 H      0  0  0         999    24
    6.4344    1.4294   20.0048 H      0  0  0         999    25
    6.2998   -0.3275   20.0586 H      0  0  0         999    26
    8.5562    1.2249   18.7648 H      0  0  0         999    27
    8.4245   -0.5328   18.8349 H      0  0  0         999    28
    8.7417   -1.6080   20.9571 H      0  0  0         999    29
    9.9760    1.3438   22.9054 H      0  0  0         999    30
   10.7387   -2.3363   25.3770 H      0  0  0         999    31
    8.6556   -3.3103   22.3785 H      0  0  0         999    32
   10.3537   -3.7786   22.4939 H      0  0  0         999    33
    9.7216   -5.9358   23.2601 H      0  0  0         999    34
    8.0382   -5.4544   23.0923 H      0  0  0         999    35
    8.1059   -7.3233   24.6164 H      0  0  0         999    36
    9.3973   -6.5880   25.5429 H      0  0  0         999    37
    6.4965   -5.7940   25.4576 H      0  0  0         999    38
    6.7860   -6.0429   27.6981 H      0  0  0         999    39
    6.9174   -3.8056   26.6819 H      0  0  0         999    40
    8.5944   -4.2326   26.9442 H      0  0  0         999    41
    8.5959   -2.4857   25.3201 H      0  0  0         999    42
    7.3313   -3.2650   24.3787 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 21  1  0
 19 20  1  0
 19 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
M  END
>  <Name>  (120)
MAK-UNK-5e88aa6a-5
 
>  <G-TOT>  (120)
-43.768
 
>  <RESIDUE_1>  (120)
CYS(44)A
 
>  <RESIDUE_2>  (120)
SER(144)A
 
>  <RESIDUE_3>  (120)
GLU(166)A
 
>  <original SMILES>  (120)
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1
 
>  <ref_mols>  (120)
x0195_0,x0387_0
 
>  <ref_pdb>  (120)
x1093_0
 
$$$$
TRY-UNI-bbd40bb4-5
  THINK    52020    3D                        TRY-UNI-BBD40BB4-5(5)
 
 39 41                        999 V2000
   12.6849    2.0566   21.9235 C      0  0  0         999     1
   12.9895    3.5001   22.1778 C      0  0  0         999     2
   14.2992    3.9962   22.0559 C      0  0  0         999     3
   14.5340    5.3664   22.2930 C      0  0  0         999     4
   13.5561    6.2339   22.6422 N      0  0  0         999     5
   12.2956    5.7540   22.7702 C      0  0  0         999     6
   11.9753    4.3994   22.5451 C      0  0  0         999     7
   10.6274    3.9432   22.6890 N      0  0  0           1  1822
   10.3246    2.6430   22.4572 C      0  0  0         999     9
   11.1929    1.8697   22.1281 O      0  0  0         999    10
    9.0476    2.2098   22.5947 N      0  0  0         999    11
    8.7265    0.8397   22.3408 C      0  0  0         999    12
    7.1830    0.1942   22.4814 S      0  0  0         999    13
    7.6719   -1.3499   22.0360 C      0  0  0         999    14
    9.0200   -1.4046   21.7712 C      0  0  0         999    15
    9.6457   -0.1071   21.9518 C      0  0  0         999    16
    6.7503   -2.5252   21.9388 C      0  0  0         999    17
    6.2216   -2.5959   20.6364 O      0  0  0           1  1335
    6.1510   -1.2825   20.1368 C      0  1  0         999    19
    4.9788   -1.1435   19.1303 C      0  0  0         999    20
    6.0499   -0.8313   18.0524 C      0  0  0         999    21
    6.0163   -0.5107   16.8881 O      0  0  0           1  1344
    7.1346   -1.0870   19.0355 N      0  0  0         999    23
   11.6297    1.8781   22.0688 H      0  0  0         999    24
   13.2505    1.4446   22.6108 H      0  0  0         999    25
   12.9567    1.8045   20.9090 H      0  0  0         999    26
   15.0901    3.3574   21.7924 H      0  0  0         999    27
   15.5135    5.7306   22.1943 H      0  0  0         999    28
   11.5289    6.4156   23.0474 H      0  0  0         999    29
    9.9304    4.5640   22.9524 H      0  0  0         999    30
    8.3519    2.8291   22.8651 H      0  0  0         999    31
    9.5313   -2.2732   21.4763 H      0  0  0         999    32
   10.6676    0.0839   21.8041 H      0  0  0         999    33
    7.2992   -3.4306   22.1536 H      0  0  0         999    34
    5.9453   -2.4133   22.6506 H      0  0  0         999    35
    6.1770   -0.5156   20.8973 H      0  0  0         999    36
    4.3882   -0.2658   19.3491 H      0  0  0         999    37
    4.4106   -2.0469   18.9622 H      0  0  0         999    38
    8.1029   -1.1159   18.9811 H      0  0  0         999    39
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 31  1  0
 12 16  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 15 32  1  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  2  0
 21 23  1  0
 23 39  1  0
M  END
>  <Name>  (121)
TRY-UNI-bbd40bb4-5
 
>  <G-TOT>  (121)
-43.751
 
>  <RESIDUE_1>  (121)
GLY(143)A
 
>  <RESIDUE_2>  (121)
SER(144)A
 
>  <RESIDUE_3>  (121)
GLN(189)A
 
>  <original SMILES>  (121)
Cc1ccncc1NC(=O)Nc1ccc(COC2CC(=O)N2)s1
 
>  <ref_mols>  (121)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (121)
x1093_0
 
$$$$
JOR-UNI-61e7b1d5-18
  THINK    52020    3D                        JOR-UNI-61E7B1D5-18(31)
 
 50 52                        999 V2000
    7.1098   -5.3300   20.8371 N      0  0  0           1   312
    7.6963   -4.4795   21.5409 C      0  0  0         999     2
    8.3987   -3.4610   22.3837 C      0  0  0         999     3
    9.0585   -3.8559   23.5608 C      0  0  0         999     4
    9.7180   -2.8988   24.3538 C      0  0  0         999     5
    9.7180   -1.5461   23.9702 C      0  0  0         999     6
    9.0576   -1.1498   22.7918 C      0  0  0         999     7
    9.0561    0.2259   22.4012 N      0  0  0         999     8
    9.6648    1.2088   23.2428 C      0  0  0         999     9
   10.8137    0.5785   24.0189 C      0  0  0         999    10
   11.8663    0.0496   23.0535 C      0  0  0         999    11
   13.0106   -0.5727   23.8428 C      0  0  0         999    12
   14.0541   -1.1388   22.8886 C      0  0  0         999    13
   13.4256   -2.2072   22.0038 C      0  0  0         999    14
   12.2867   -1.6063   21.1906 C      0  0  0         999    15
   11.2202   -1.0463   22.1226 C      0  0  0         999    16
    8.4779    0.5980   21.2336 C      0  0  0         999    17
    8.4768    1.7594   20.9011 O      0  0  0           1  1621
    7.9002   -0.3350   20.4386 N      0  0  0         999    19
    7.2796    0.0567   19.2113 C      0  0  0         999    20
    7.2566    1.4078   18.8288 C      0  0  0         999    21
    6.6277    1.7397   17.6159 C      0  0  0         999    22
    6.0633    0.7092   16.8367 C      0  0  0         999    23
    6.0896   -0.5931   17.2024 N      0  0  0           1  1344
    6.6862   -0.9121   18.3761 C      0  0  0         999    25
    8.3990   -2.1070   21.9983 C      0  0  0         999    26
    9.0593   -4.8658   23.8482 H      0  0  0         999    27
   10.2104   -3.1950   25.2325 H      0  0  0         999    28
   10.2103   -0.8322   24.5622 H      0  0  0         999    29
    8.9307    1.5915   23.9364 H      0  0  0         999    30
   10.0424    2.0184   22.6356 H      0  0  0         999    31
   11.2602    1.3210   24.6639 H      0  0  0         999    32
   10.4362   -0.2365   24.6187 H      0  0  0         999    33
   12.2432    0.8613   22.4489 H      0  0  0         999    34
   13.4674    0.1816   24.4663 H      0  0  0         999    35
   12.6260   -1.3672   24.4652 H      0  0  0         999    36
   14.8612   -1.5750   23.4585 H      0  0  0         999    37
   14.4419   -0.3434   22.2694 H      0  0  0         999    38
   14.1743   -2.6029   21.3334 H      0  0  0         999    39
   13.0418   -3.0047   22.6229 H      0  0  0         999    40
   11.8502   -2.3715   20.5657 H      0  0  0         999    41
   12.6714   -0.8119   20.5681 H      0  0  0         999    42
   10.4300   -0.6000   21.5371 H      0  0  0         999    43
   10.8152   -1.8431   22.7290 H      0  0  0         999    44
    7.9078   -1.2686   20.7021 H      0  0  0         999    45
    7.6959    2.1477   19.4306 H      0  0  0         999    46
    6.5791    2.7386   17.2958 H      0  0  0         999    47
    5.6006    0.9646   15.9294 H      0  0  0         999    48
    6.7074   -1.9184   18.6750 H      0  0  0         999    49
    7.9078   -1.8114   21.1186 H      0  0  0         999    50
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 26  2  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  6  7  2  0
  6 29  1  0
  7 26  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 16  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 45  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 46  1  0
 22 23  1  0
 22 47  1  0
 23 24  2  0
 23 48  1  0
 24 25  1  0
 25 49  1  0
 26 50  1  0
M  END
>  <Name>  (122)
JOR-UNI-61e7b1d5-18
 
>  <G-TOT>  (122)
-43.731
 
>  <RESIDUE_1>  (122)
HIS(41)A
 
>  <RESIDUE_2>  (122)
SER(144)A
 
>  <RESIDUE_3>  (122)
GLU(166)A
 
>  <original SMILES>  (122)
N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (122)
x0305_0,x0434_0
 
>  <ref_pdb>  (122)
x1093_0
 
$$$$
MAR-SOS-82e3a7c7-5
  THINK    52020    3D                        MAR-SOS-82E3A7C7-5(57)
 
 53 55                        999 V2000
    6.9832    0.6843   26.9141 C      0  0  0         999     1
    6.8185    0.2595   25.5376 N      0  0  0           1  1823
    7.7884   -0.8077   25.2514 C      0  0  0         999     3
    7.7744   -1.2054   23.7596 C      0  0  0         999     4
    7.8144   -0.0154   22.9007 N      0  0  0         999     5
    8.7291    0.1280   21.9114 C      0  0  0         999     6
    8.7243    1.1209   21.2233 O      0  0  0           1  1621
    9.7457   -0.9443   21.6714 C      0  0  0         999     8
   10.5571   -0.8200   20.7851 O      0  0  0         999  1335
    9.7569   -2.1708   22.5297 C      0  1  0         999    10
   11.1705   -2.7326   22.6025 C      0  0  0         999    11
   12.0969   -1.7133   23.1890 C      0  0  0         999    12
   13.4481   -1.6864   22.8016 C      0  0  0         999    13
   14.3201   -0.7296   23.3529 C      0  0  0         999    14
   13.8415    0.2008   24.2920 C      0  0  0         999    15
   12.4888    0.1746   24.6804 C      0  0  0         999    16
   11.6166   -0.7815   24.1285 C      0  0  0         999    17
    8.8840   -3.1531   21.9655 N      0  0  0         999    18
    8.2484   -4.0282   22.7818 C      0  0  0         999    19
    8.4212   -3.9748   23.9762 O      0  0  0         999    20
    7.3322   -5.0611   22.2034 C      0  0  0         999    21
    7.0134   -5.2490   20.8560 N      0  0  0           1   312
    6.1515   -6.2483   20.6607 N      0  0  0         999    23
    5.8905   -6.7621   21.8868 C      0  0  0         999    24
    6.6176   -6.0379   22.8960 C      0  0  0         999    25
    5.6126   -6.6878   19.4112 C      0  0  0         999    26
    6.8016    1.0091   23.1808 C      0  0  0         999    27
    6.8865    1.4413   24.6649 C      0  0  0         999    28
    6.2784    1.4695   27.1450 H      0  0  0         999    29
    6.8116   -0.1555   27.5711 H      0  0  0         999    30
    7.9885    1.0519   27.0577 H      0  0  0         999    31
    7.5523   -1.6733   25.8524 H      0  0  0         999    32
    8.7775   -0.4604   25.5115 H      0  0  0         999    33
    8.6316   -1.8272   23.5480 H      0  0  0         999    34
    6.8731   -1.7625   23.5504 H      0  0  0         999    35
    9.4187   -1.9174   23.5236 H      0  0  0         999    36
   11.1729   -3.6172   23.2220 H      0  0  0         999    37
   11.5050   -2.9906   21.6085 H      0  0  0         999    38
   13.8069   -2.3807   22.1004 H      0  0  0         999    39
   15.3291   -0.7105   23.0627 H      0  0  0         999    40
   14.4925    0.9148   24.7031 H      0  0  0         999    41
   12.1305    0.8686   25.3823 H      0  0  0         999    42
   10.6072   -0.8000   24.4173 H      0  0  0         999    43
    8.7480   -3.1926   21.0059 H      0  0  0         999    44
    5.2497   -7.5725   22.0741 H      0  0  0         999    45
    6.6113   -6.2086   23.9319 H      0  0  0         999    46
    6.0164   -6.0744   18.6193 H      0  0  0         999    47
    4.5372   -6.5899   19.4291 H      0  0  0         999    48
    5.8805   -7.7205   19.2432 H      0  0  0         999    49
    6.9747    1.8667   22.5475 H      0  0  0         999    50
    5.8196    0.6072   22.9799 H      0  0  0         999    51
    6.0638    2.1027   24.8930 H      0  0  0         999    52
    7.8194    1.9584   24.8344 H      0  0  0         999    53
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 28  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 27  1  0
  6  8  1  0
  6  7  2  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 18  1  0
 10 36  1  0
 11 12  1  0
 11 37  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
 16 42  1  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 19 21  1  0
 19 20  2  0
 21 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  2  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 28  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END
>  <Name>  (123)
MAR-SOS-82e3a7c7-5
 
>  <G-TOT>  (123)
-43.7
 
>  <RESIDUE_1>  (123)
HIS(41)A
 
>  <RESIDUE_2>  (123)
GLU(166)A
 
>  <RESIDUE_3>  (123)
GLN(189)A
 
>  <original SMILES>  (123)
CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1
 
>  <ref_mols>  (123)
x0072_0
 
>  <ref_pdb>  (123)
x1093_0
 
$$$$
TRY-UNI-69298daf-1
  THINK    52020    3D                        TRY-UNI-69298DAF-1(1)
 
 46 48                        999 V2000
    7.4836   -2.2167   26.1291 C      0  0  0         999     1
    6.4933   -3.1143   26.1688 C      0  0  0         999     2
    6.3436   -4.1130   25.0639 C      0  0  0         999     3
    5.4508   -4.9260   25.1014 O      0  0  0         999     4
    7.2098   -4.1054   24.0218 N      0  0  0         999     5
    8.2101   -3.1926   23.9791 C      0  0  0         999     6
    8.3343   -2.3837   24.8679 O      0  0  0         999     7
    9.1606   -3.1938   22.8227 C      0  0  0         999     8
    9.6555   -1.8027   22.5759 C      0  0  0         999     9
   10.8161   -1.3436   23.2233 C      0  0  0         999    10
   11.2814   -0.0362   22.9920 C      0  0  0         999    11
   10.5864    0.8133   22.1134 C      0  0  0         999    12
    9.4242    0.3546   21.4648 C      0  0  0         999    13
    8.7273    1.2040   20.5860 O      0  0  0           1  1621
    7.6235    0.4790   20.1005 C      0  1  0         999    15
    8.0011   -0.2895   18.8073 C      0  0  0         999    16
    6.9534    0.5904   18.0766 C      0  0  0         999    17
    6.5111    0.6295   16.9532 O      0  0  0           1  1344
    6.7153    1.3659   19.3213 N      0  0  0         999    19
    8.9595   -0.9532   21.6952 C      0  0  0         999    20
    7.0679   -5.0607   22.9673 C      0  0  0         999    21
    7.9636   -5.0645   21.8787 C      0  0  0         999    22
    7.8735   -5.9390   20.8502 N      0  0  0           1   312
    6.8702   -6.8485   20.8753 C      0  0  0         999    24
    5.9361   -6.9166   21.9292 C      0  0  0         999    25
    6.0330   -6.0119   22.9990 C      0  0  0         999    26
    5.0636   -6.0589   24.1387 C      0  0  0         999    27
    7.5884   -1.5161   26.9041 H      0  0  0         999    28
    8.1563   -2.2125   25.3229 H      0  0  0         999    29
    5.8204   -3.1183   26.9749 H      0  0  0         999    30
    8.6524   -3.5554   21.9412 H      0  0  0         999    31
    9.9977   -3.8392   23.0455 H      0  0  0         999    32
   11.3361   -1.9771   23.8797 H      0  0  0         999    33
   12.1483    0.3054   23.4760 H      0  0  0         999    34
   10.9338    1.7890   21.9410 H      0  0  0         999    35
    7.1249   -0.1231   20.8456 H      0  0  0         999    36
    7.6687   -1.3158   18.8608 H      0  0  0         999    37
    9.0206   -0.1557   18.4771 H      0  0  0         999    38
    6.1792    2.1440   19.5405 H      0  0  0         999    39
    8.0934   -1.2956   21.2102 H      0  0  0         999    40
    8.7374   -4.3547   21.8651 H      0  0  0         999    41
    6.7848   -7.5288   20.0797 H      0  0  0         999    42
    5.1736   -7.6381   21.9143 H      0  0  0         999    43
    5.3069   -5.2862   24.8530 H      0  0  0         999    44
    4.0628   -5.8996   23.7651 H      0  0  0         999    45
    5.1191   -7.0245   24.6193 H      0  0  0         999    46
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 21  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 12 13  2  0
 12 35  1  0
 13 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  1  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 16 38  1  0
 17 18  2  0
 17 19  1  0
 19 39  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
 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>  (124)
TRY-UNI-69298daf-1
 
>  <G-TOT>  (124)
-43.657
 
>  <RESIDUE_1>  (124)
HIS(41)A
 
>  <RESIDUE_2>  (124)
SER(144)A
 
>  <RESIDUE_3>  (124)
GLU(166)A
 
>  <original SMILES>  (124)
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C
 
>  <ref_mols>  (124)
x0104_0
 
>  <ref_pdb>  (124)
x1093_0
 
$$$$
RUT-UNI-630c5802-7
  THINK    52020    3D                        RUT-UNI-630C5802-7(89)
 
 59 62                        999 V2000
    4.9929    1.7422   20.4415 C      0  0  0         999     1
    5.2680    0.8208   19.2938 C      0  0  0         999     2
    5.3633    1.3099   17.9790 C      0  0  0         999     3
    5.6357    0.4046   16.9334 C      0  0  0         999     4
    5.8051   -0.9231   17.1305 N      0  0  0           1  1344
    5.7029   -1.3965   18.3956 C      0  0  0         999     6
    5.4384   -0.5583   19.4982 C      0  0  0         999     7
    5.3400   -1.1340   20.8765 C      0  0  0         999     8
    6.2227   -2.3385   20.9829 C      0  0  0         999     9
    5.7757   -3.4286   20.7171 O      0  0  0           1  1335
    7.5131   -2.2065   21.3742 N      0  0  0         999    11
    8.3454   -3.3629   21.4956 C      0  0  0         999    12
    7.5106   -4.5471   21.8722 C      0  0  0         999    13
    6.2977   -4.5230   22.6441 C      0  0  0         999    14
    5.8392   -5.8341   22.7660 C      0  0  0         999    15
    6.7459   -6.6560   22.0915 N      0  0  0         999    16
    6.6445   -8.0782   21.9831 C      0  0  0         999    17
    7.7666   -5.8777   21.5389 C      0  0  0         999    18
    8.0429   -0.9105   21.6655 C      0  0  0         999    19
    7.2180    0.2238   21.5691 C      0  0  0         999    20
    7.7381    1.4999   21.8545 C      0  0  0         999    21
    9.0836    1.6422   22.2363 C      0  0  0         999    22
    9.6121    2.9390   22.5262 N      0  0  0           1  1624
   10.9141    3.0779   22.8737 C      0  0  0         999    24
   11.6289    2.1062   22.9388 O      0  0  0         999  1823
   11.4673    4.4352   23.1769 C      0  0  0         999    26
   12.8230    4.5811   23.5190 C      0  0  0         999    27
   13.3442    5.8565   23.8053 C      0  0  0         999    28
   12.5093    6.9867   23.7498 C      0  0  0         999    29
   11.1518    6.8413   23.4074 C      0  0  0         999    30
   10.6309    5.5661   23.1200 C      0  0  0         999    31
    9.9106    0.5070   22.3331 C      0  0  0         999    32
    9.3902   -0.7690   22.0486 C      0  0  0         999    33
    4.9584    1.1756   21.3603 H      0  0  0         999    34
    4.0439    2.2339   20.2871 H      0  0  0         999    35
    5.7765    2.4829   20.5043 H      0  0  0         999    36
    5.2334    2.3326   17.7795 H      0  0  0         999    37
    5.7112    0.7789   15.9550 H      0  0  0         999    38
    5.8252   -2.4260   18.5614 H      0  0  0         999    39
    5.6543   -0.3941   21.5975 H      0  0  0         999    40
    4.3173   -1.4189   21.0754 H      0  0  0         999    41
    8.8339   -3.5542   20.5514 H      0  0  0         999    42
    9.0910   -3.1911   22.2578 H      0  0  0         999    43
    5.8382   -3.6681   23.0452 H      0  0  0         999    44
    4.9731   -6.1461   23.2711 H      0  0  0         999    45
    7.4798   -8.4511   21.4086 H      0  0  0         999    46
    6.6638   -8.5162   22.9704 H      0  0  0         999    47
    5.7200   -8.3390   21.4892 H      0  0  0         999    48
    8.5791   -6.2303   20.9748 H      0  0  0         999    49
    6.2129    0.1190   21.2839 H      0  0  0         999    50
    7.1212    2.3460   21.7821 H      0  0  0         999    51
    9.0381    3.7192   22.4739 H      0  0  0         999    52
   13.4473    3.7381   23.5607 H      0  0  0         999    53
   14.3569    5.9644   24.0605 H      0  0  0         999    54
   12.8986    7.9383   23.9634 H      0  0  0         999    55
   10.5277    7.6847   23.3665 H      0  0  0         999    56
    9.6187    5.4583   22.8636 H      0  0  0         999    57
   10.9160    0.6126   22.6174 H      0  0  0         999    58
   10.0068   -1.6157   22.1224 H      0  0  0         999    59
  1  2  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 37  1  0
  4  5  2  0
  4 38  1  0
  5  6  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  8 40  1  0
  8 41  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 42  1  0
 12 43  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 44  1  0
 15 16  1  0
 15 45  1  0
 16 17  1  0
 16 18  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 20  1  0
 19 33  2  0
 20 21  2  0
 20 50  1  0
 21 22  1  0
 21 51  1  0
 22 32  2  0
 22 23  1  0
 23 24  1  0
 23 52  1  0
 24 26  1  0
 24 25  2  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 53  1  0
 28 29  1  0
 28 54  1  0
 29 30  2  0
 29 55  1  0
 30 31  1  0
 30 56  1  0
 31 57  1  0
 32 33  1  0
 32 58  1  0
 33 59  1  0
M  END
>  <Name>  (125)
RUT-UNI-630c5802-7
 
>  <G-TOT>  (125)
-43.558
 
>  <RESIDUE_1>  (125)
GLY(143)A
 
>  <RESIDUE_2>  (125)
SER(144)A
 
>  <RESIDUE_3>  (125)
GLU(166)A
 
>  <original SMILES>  (125)
Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1
 
>  <ref_mols>  (125)
x0434_0,x0678_0
 
>  <ref_pdb>  (125)
x1093_0
 
$$$$
ANT-DIA-b7f58f21-9
  THINK    52020    3D                        ANT-DIA-B7F58F21-9(2)
 
 44 45                        999 V2000
    4.9106   -6.4406   21.4441 C      0  0  0         999     1
    6.3502   -5.4354   20.9836 S      0  0  0         999     2
    7.4082   -6.2999   20.5610 O      0  0  0           1   312
    5.9982   -4.5473   19.9196 O      0  0  0         999     4
    6.8531   -4.5684   22.2858 N      0  0  0           1  1309
    8.0037   -3.7608   21.9295 C      0  0  0         999     6
    8.4732   -2.9614   23.1381 C      0  0  0         999     7
    9.6648   -2.1365   22.7631 C      0  0  0         999     8
   10.9598   -2.6651   22.9065 C      0  0  0         999     9
   12.0802   -1.8896   22.5549 C      0  0  0         999    10
   13.4582   -2.4542   22.7083 C      0  0  0         999    11
   14.6089   -2.9255   22.8364 N      0  0  0         999    12
   11.9064   -0.5853   22.0595 C      0  0  0         999    13
   10.6103   -0.0552   21.9157 C      0  0  0         999    14
    9.4898   -0.8307   22.2663 C      0  0  0         999    15
    8.1732   -0.2929   22.1179 N      0  0  0         999    16
    8.0043    0.9611   21.6326 C      0  0  0         999    17
    8.9647    1.6274   21.3274 O      0  0  0           1  1621
    6.7556    1.4673   21.4897 N      0  0  0         999    19
    5.4637    0.7381   21.8363 C      0  0  0         999    20
    4.5779    0.6331   20.6017 C      0  0  0         999    21
    4.2368    2.0248   20.0854 O      0  0  0         999    22
    5.5126    2.7708   19.7161 C      0  0  0         999    23
    6.4106    2.9037   20.9392 C      0  0  0         999    24
    4.1016   -5.8014   21.7664 H      0  0  0         999    25
    4.5909   -7.0204   20.5909 H      0  0  0         999    26
    5.1823   -7.1077   22.2490 H      0  0  0         999    27
    6.1116   -3.9718   22.5932 H      0  0  0         999    28
    7.7325   -3.0819   21.1345 H      0  0  0         999    29
    8.8030   -4.4050   21.5937 H      0  0  0         999    30
    7.6765   -2.3122   23.4703 H      0  0  0         999    31
    8.7414   -3.6390   23.9355 H      0  0  0         999    32
   11.0907   -3.6391   23.2763 H      0  0  0         999    33
   12.7427   -0.0072   21.7974 H      0  0  0         999    34
   10.4795    0.9191   21.5465 H      0  0  0         999    35
    7.4010   -0.8259   22.3645 H      0  0  0         999    36
    5.6974   -0.2535   22.1949 H      0  0  0         999    37
    4.9404    1.2839   22.6076 H      0  0  0         999    38
    3.6668    0.1129   20.8582 H      0  0  0         999    39
    5.0997    0.0837   19.8321 H      0  0  0         999    40
    5.2590    3.7545   19.3497 H      0  0  0         999    41
    6.0361    2.2252   18.9449 H      0  0  0         999    42
    7.3230    3.4106   20.6615 H      0  0  0         999    43
    5.8997    3.4709   21.7034 H      0  0  0         999    44
  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 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
  9 33  1  0
 10 11  1  0
 10 13  1  0
 11 12  3  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  1  0
 16 17  1  0
 16 36  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
>  <Name>  (126)
ANT-DIA-b7f58f21-9
 
>  <G-TOT>  (126)
-43.54
 
>  <RESIDUE_1>  (126)
HIS(41)A
 
>  <RESIDUE_2>  (126)
ASN(142)A
 
>  <RESIDUE_3>  (126)
GLU(166)A
 
>  <original SMILES>  (126)
CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1
 
>  <ref_mols>  (126)
x0072_0,x0305_0,x0387_0
 
>  <ref_pdb>  (126)
x1093_0
 
$$$$
NIC-BIO-7d400292-1
  THINK    52020    3D                        NIC-BIO-7D400292-1(1)
 
 35 35                        999 V2000
    5.5259   -6.2686   20.5186 C      0  0  0         999     1
    6.7204   -5.5338   21.0489 C      0  0  0         999     2
    7.8340   -5.9589   20.8408 O      0  0  0           1   312
    6.5517   -4.3911   21.7634 N      0  0  0           1  1309
    7.7002   -3.6982   22.2647 C      0  2  0         999     5
    7.3933   -2.2058   22.3512 C      0  0  0         999     6
    7.0288   -1.6890   20.9934 C      0  0  0         999     7
    5.6828   -1.7016   20.5754 C      0  0  0         999     8
    5.3377   -1.2169   19.2983 C      0  0  0         999     9
    6.3377   -0.7202   18.4392 C      0  0  0         999    10
    5.9916   -0.2366   17.1632 O      0  0  0           1  1344
    7.6848   -0.7072   18.8569 C      0  0  0         999    12
    8.6675   -0.2203   18.0139 F      0  0  0         999    13
    8.0299   -1.1903   20.1342 C      0  0  0         999    14
    8.0486   -4.2291   23.6238 C      0  0  0         999    15
    8.5760   -3.4991   24.4325 O      0  0  0         999    16
    7.7740   -5.5199   23.9446 N      0  0  0         999    17
    8.1093   -6.0225   25.2444 C      0  0  0         999    18
    8.0433   -4.9099   26.2484 C      0  0  0         999    19
    7.9901   -4.0092   27.0610 C      0  0  0         999    20
    7.9063   -2.5975   28.3351 Br     0  0  0         999    21
    4.6213   -5.7449   20.8005 H      0  0  0         999    22
    5.5061   -7.2683   20.9323 H      0  0  0         999    23
    5.5881   -6.3260   19.4406 H      0  0  0         999    24
    5.6592   -4.0458   21.9324 H      0  0  0         999    25
    8.5354   -3.8546   21.5946 H      0  0  0         999    26
    6.5660   -2.0469   23.0313 H      0  0  0         999    27
    8.2664   -1.6780   22.7153 H      0  0  0         999    28
    4.9350   -2.0724   21.2165 H      0  0  0         999    29
    4.3324   -1.2272   18.9876 H      0  0  0         999    30
    6.8070    0.0524   16.7413 H      0  0  0         999    31
    9.0350   -1.1790   20.4461 H      0  0  0         999    32
    7.3507   -6.1033   23.2928 H      0  0  0         999    33
    7.4079   -6.7985   25.5212 H      0  0  0         999    34
    9.1106   -6.4316   25.2249 H      0  0  0         999    35
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 25  1  0
  5  6  1  0
  5 15  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 12  2  0
 10 11  1  0
 11 31  1  0
 12 14  1  0
 12 13  1  0
 14 32  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 33  1  0
 18 19  1  0
 18 34  1  0
 18 35  1  0
 19 20  3  0
 20 21  1  0
M  END
>  <Name>  (127)
NIC-BIO-7d400292-1
 
>  <G-TOT>  (127)
-43.523
 
>  <RESIDUE_1>  (127)
HIS(41)A
 
>  <RESIDUE_2>  (127)
ASN(142)A
 
>  <RESIDUE_3>  (127)
SER(144)A
 
>  <original SMILES>  (127)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr
 
>  <ref_mols>  (127)
x0967_0
 
>  <ref_pdb>  (127)
x1093_0
 
$$$$
BAR-COM-4e090d3a-53
  THINK    52020    3D                        BAR-COM-4E090D3A-53(1)
 
 39 41                        999 V2000
    7.1471   -3.9820   24.6921 C      0  0  0         999     1
    8.0995   -4.1207   23.5116 C      0  1  0         999     2
    8.4931   -2.7635   23.0178 C      0  0  0         999     3
    7.8391   -2.2196   22.1601 O      0  0  0         999     4
    9.5830   -2.1449   23.5330 N      0  0  0         999     5
    9.9591   -0.8483   23.0613 C      0  0  0         999     6
   11.0913   -0.2070   23.5938 C      0  0  0         999     7
   11.4611    1.0691   23.1306 C      0  0  0         999     8
   10.6989    1.7047   22.1347 C      0  0  0         999     9
    9.5653    1.0634   21.6011 C      0  0  0         999    10
    8.8013    1.6989   20.6050 O      0  0  0           1  1621
    7.7443    0.8295   20.2786 C      0  1  0         999    12
    8.1583   -0.1258   19.1290 C      0  0  0         999    13
    7.0436    0.5427   18.2825 C      0  0  0         999    14
    6.5861    0.3564   17.1801 O      0  0  0           1  1344
    6.7678    1.5055   19.3799 N      0  0  0         999    16
    9.1960   -0.2131   22.0635 C      0  0  0         999    17
    7.4189   -4.8712   22.4095 C      0  0  0         999    18
    6.0755   -4.7784   22.2785 N      0  0  0         999    19
    5.5098   -5.4759   21.2684 C      0  0  0         999    20
    6.2886   -6.2612   20.3826 C      0  0  0         999    21
    7.6294   -6.3571   20.5157 N      0  0  0           1   312
    8.1966   -5.6615   21.5287 C      0  0  0         999    23
    6.8600   -4.9590   25.0518 H      0  0  0         999    24
    6.2656   -3.4421   24.3796 H      0  0  0         999    25
    7.6376   -3.4382   25.4859 H      0  0  0         999    26
    8.9820   -4.6600   23.8227 H      0  0  0         999    27
   10.1083   -2.5815   24.2218 H      0  0  0         999    28
   11.6613   -0.6807   24.3376 H      0  0  0         999    29
   12.3069    1.5470   23.5291 H      0  0  0         999    30
   10.9753    2.6571   21.7893 H      0  0  0         999    31
    7.2973    0.3348   21.1282 H      0  0  0         999    32
    7.8982   -1.1466   19.3671 H      0  0  0         999    33
    9.1621    0.0152   18.7564 H      0  0  0         999    34
    6.1821    2.2729   19.4740 H      0  0  0         999    35
    8.3511   -0.6920   21.6642 H      0  0  0         999    36
    4.4688   -5.4348   21.1369 H      0  0  0         999    37
    5.8122   -6.7809   19.6045 H      0  0  0         999    38
    9.2367   -5.7089   21.6644 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 18  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 17  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 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  2  0
 14 16  1  0
 16 35  1  0
 17 36  1  0
 18 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 23  2  0
 23 39  1  0
M  END
>  <Name>  (128)
BAR-COM-4e090d3a-53
 
>  <G-TOT>  (128)
-43.49
 
>  <RESIDUE_1>  (128)
HIS(41)A
 
>  <RESIDUE_2>  (128)
SER(144)A
 
>  <RESIDUE_3>  (128)
GLU(166)A
 
>  <original SMILES>  (128)
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1
 
>  <ref_mols>  (128)
x0434_0
 
>  <ref_pdb>  (128)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-9
  THINK    52020    3D                        CHR-SOS-70E4C98A-9(63)
 
 44 46                        999 V2000
   12.7503    4.9046   23.4047 N      0  0  0           3  1822
   13.0586    4.0752   22.0202 S      0  0  0         999     2
   12.5638    4.8232   20.9061 O      0  0  0         999     3
   14.4670    3.8709   21.8810 O      0  0  0         999     4
   12.2084    2.4730   22.0848 C      0  0  0         999     5
   12.8650    1.3483   22.6147 C      0  0  0         999     6
   12.2066    0.1061   22.6646 C      0  0  0         999     7
   10.8908   -0.0130   22.1841 C      0  0  0         999     8
   10.2321    1.1122   21.6531 C      0  0  0         999     9
    8.9155    0.9947   21.1709 O      0  0  0           1  1621
    8.5310   -0.3478   21.3441 C      0  0  0         999    11
    7.0405   -0.5495   21.5834 C      0  0  0         999    12
    6.7739   -1.9707   21.9715 C      0  0  0         999    13
    6.5277   -2.7862   21.1145 O      0  0  0           1  1335
    6.8090   -2.3398   23.2750 N      0  0  0         999    15
    6.5540   -3.6990   23.6404 C      0  0  0         999    16
    6.2674   -4.6551   22.6523 C      0  0  0         999    17
    6.0171   -5.9756   23.0642 C      0  0  0         999    18
    6.0772   -6.2829   24.4390 C      0  0  0         999    19
    6.3579   -5.3634   25.3908 N      0  0  0         999  1344
    6.5884   -4.0885   24.9951 C      0  0  0         999    21
    9.1255   -1.2362   20.2199 C      0  0  0         999    22
   10.0377   -1.9362   21.2581 C      0  0  0         999    23
    9.4460   -1.0487   22.3793 C      0  0  0         999    24
   10.8903    2.3551   21.6040 C      0  0  0         999    25
   13.2134    5.7908   23.3831 H      0  0  0         999    26
   11.7644    5.0481   23.4932 H      0  0  0         999    27
   13.8478    1.4359   22.9741 H      0  0  0         999    28
   12.6984   -0.7333   23.0605 H      0  0  0         999    29
   10.3998   -0.9403   22.2213 H      0  0  0         999    30
    6.7130    0.1063   22.3763 H      0  0  0         999    31
    6.4973   -0.3176   20.6787 H      0  0  0         999    32
    7.0072   -1.6825   23.9599 H      0  0  0         999    33
    6.2408   -4.3914   21.6360 H      0  0  0         999    34
    5.7900   -6.7205   22.3600 H      0  0  0         999    35
    5.8950   -7.2732   24.7386 H      0  0  0         999    36
    6.8009   -3.3634   25.7244 H      0  0  0         999    37
    8.3814   -1.9219   19.8435 H      0  0  0         999    38
    9.6578   -0.6906   19.4545 H      0  0  0         999    39
   11.0743   -1.6877   21.0836 H      0  0  0         999    40
    9.8473   -2.9925   21.3786 H      0  0  0         999    41
    8.8598   -1.6425   23.0649 H      0  0  0         999    42
   10.1623   -0.3957   22.8555 H      0  0  0         999    43
   10.3980    3.1948   21.2094 H      0  0  0         999    44
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8  9  2  0
  8 30  1  0
  9 25  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 11 24  1  0
 12 13  1  0
 12 31  1  0
 12 32  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 21 37  1  0
 22 23  1  0
 22 38  1  0
 22 39  1  0
 23 24  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END
>  <Name>  (129)
CHR-SOS-70e4c98a-9
 
>  <G-TOT>  (129)
-43.469
 
>  <RESIDUE_1>  (129)
GLY(143)A
 
>  <RESIDUE_2>  (129)
GLU(166)A
 
>  <RESIDUE_3>  (129)
GLN(189)A
 
>  <original SMILES>  (129)
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1
 
>  <ref_mols>  (129)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (129)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-10
  THINK    52020    3D                        CHR-SOS-70E4C98A-10(63)
 
 44 46                        999 V2000
   12.7503    4.9046   23.4047 N      0  0  0           3  1822
   13.0586    4.0752   22.0202 S      0  0  0         999     2
   12.5638    4.8232   20.9061 O      0  0  0         999     3
   14.4670    3.8709   21.8810 O      0  0  0         999     4
   12.2084    2.4730   22.0848 C      0  0  0         999     5
   12.8650    1.3483   22.6147 C      0  0  0         999     6
   12.2066    0.1061   22.6646 C      0  0  0         999     7
   10.8908   -0.0130   22.1841 C      0  0  0         999     8
   10.2321    1.1122   21.6531 C      0  0  0         999     9
    8.9155    0.9947   21.1709 O      0  0  0           1  1621
    8.5310   -0.3478   21.3441 C      0  0  0         999    11
    7.0405   -0.5495   21.5834 C      0  0  0         999    12
    6.7739   -1.9707   21.9715 C      0  0  0         999    13
    6.5277   -2.7862   21.1145 O      0  0  0           1  1335
    6.8090   -2.3398   23.2750 N      0  0  0         999    15
    6.5540   -3.6990   23.6404 C      0  0  0         999    16
    6.2674   -4.6551   22.6523 C      0  0  0         999    17
    6.0171   -5.9756   23.0642 C      0  0  0         999    18
    6.0772   -6.2829   24.4390 C      0  0  0         999    19
    6.3579   -5.3634   25.3908 N      0  0  0         999  1344
    6.5884   -4.0885   24.9951 C      0  0  0         999    21
    9.1255   -1.2362   20.2199 C      0  0  0         999    22
   10.0377   -1.9362   21.2581 C      0  0  0         999    23
    9.4460   -1.0487   22.3793 C      0  0  0         999    24
   10.8903    2.3551   21.6040 C      0  0  0         999    25
   13.2134    5.7908   23.3831 H      0  0  0         999    26
   11.7644    5.0481   23.4932 H      0  0  0         999    27
   13.8478    1.4359   22.9741 H      0  0  0         999    28
   12.6984   -0.7333   23.0605 H      0  0  0         999    29
   10.3998   -0.9403   22.2213 H      0  0  0         999    30
    6.7130    0.1063   22.3763 H      0  0  0         999    31
    6.4973   -0.3176   20.6787 H      0  0  0         999    32
    7.0072   -1.6825   23.9599 H      0  0  0         999    33
    6.2408   -4.3914   21.6360 H      0  0  0         999    34
    5.7900   -6.7205   22.3600 H      0  0  0         999    35
    5.8950   -7.2732   24.7386 H      0  0  0         999    36
    6.8009   -3.3634   25.7244 H      0  0  0         999    37
    8.3814   -1.9219   19.8435 H      0  0  0         999    38
    9.6578   -0.6906   19.4545 H      0  0  0         999    39
   11.0743   -1.6877   21.0836 H      0  0  0         999    40
    9.8473   -2.9925   21.3786 H      0  0  0         999    41
    8.8598   -1.6425   23.0649 H      0  0  0         999    42
   10.1623   -0.3957   22.8555 H      0  0  0         999    43
   10.3980    3.1948   21.2094 H      0  0  0         999    44
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8  9  2  0
  8 30  1  0
  9 25  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 11 24  1  0
 12 13  1  0
 12 31  1  0
 12 32  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 21 37  1  0
 22 23  1  0
 22 38  1  0
 22 39  1  0
 23 24  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END
>  <Name>  (130)
CHR-SOS-70e4c98a-10
 
>  <G-TOT>  (130)
-43.469
 
>  <RESIDUE_1>  (130)
GLY(143)A
 
>  <RESIDUE_2>  (130)
GLU(166)A
 
>  <RESIDUE_3>  (130)
GLN(189)A
 
>  <original SMILES>  (130)
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1
 
>  <ref_mols>  (130)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (130)
x1093_0
 
$$$$
CHA-KIN-ceadbd93-3
  THINK    52020    3D                        CHA-KIN-CEADBD93-3(13)
 
 39 40                        999 V2000
    8.7395    0.9032   20.6546 O      0  0  0           1  1621
    8.3066    0.0854   21.4310 C      0  0  0         999     2
    7.3696   -0.8050   21.0245 N      0  0  0         999     3
    6.8932   -0.7763   19.6764 C      0  0  0         999     4
    7.3938    0.1702   18.7596 C      0  0  0         999     5
    6.9754    0.2485   17.4753 N      0  0  0           1  1344
    6.0278   -0.6265   17.0608 C      0  0  0         999     7
    5.4795   -1.6075   17.9121 C      0  0  0         999     8
    5.9180   -1.6917   19.2437 C      0  0  0         999     9
    5.3633   -2.7251   20.1741 C      0  0  0         999    10
    6.3389   -3.0758   21.1251 O      0  0  0           1  1335
    8.8052    0.0553   22.8422 C      0  1  0         999    12
   10.2534    0.5248   22.8842 C      0  0  0         999    13
   10.7582    0.4827   24.3206 C      0  0  0         999    14
   12.2176    0.9153   24.3726 C      0  0  0         999    15
   13.0683   -0.0188   23.5220 C      0  0  0         999    16
   12.5937    0.0167   22.0755 C      0  0  0         999    17
   11.1392   -0.4275   21.9936 C      0  0  0         999    18
    8.7256   -1.2590   23.3379 O      0  0  0         999  1624
    7.0218   -1.4618   21.6479 H      0  0  0         999    20
    8.1262    0.8466   19.0889 H      0  0  0         999    21
    5.6892   -0.5719   16.0685 H      0  0  0         999    22
    4.7486   -2.2704   17.5532 H      0  0  0         999    23
    4.4971   -2.3246   20.6797 H      0  0  0         999    24
    5.0783   -3.6011   19.6105 H      0  0  0         999    25
    5.9530   -3.7373   21.7038 H      0  0  0         999    26
    8.1979    0.7075   23.4524 H      0  0  0         999    27
   10.3174    1.5350   22.5077 H      0  0  0         999    28
   10.1650    1.1498   24.9282 H      0  0  0         999    29
   10.6692   -0.5237   24.7020 H      0  0  0         999    30
   12.5640    0.8839   25.3950 H      0  0  0         999    31
   12.3059    1.9233   23.9953 H      0  0  0         999    32
   14.1005    0.2956   23.5682 H      0  0  0         999    33
   12.9834   -1.0261   23.9022 H      0  0  0         999    34
   13.2048   -0.6468   21.4817 H      0  0  0         999    35
   12.6828    1.0231   21.6940 H      0  0  0         999    36
   10.8047   -0.3742   20.9681 H      0  0  0         999    37
   11.0504   -1.4429   22.3506 H      0  0  0         999    38
    9.0508   -1.2470   24.2410 H      0  0  0         999    39
  1  2  2  0
  2 12  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 21  1  0
  6  7  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 13  1  0
 12 19  1  0
 12 27  1  0
 13 14  1  0
 13 18  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END
>  <Name>  (131)
CHA-KIN-ceadbd93-3
 
>  <G-TOT>  (131)
-43.444
 
>  <RESIDUE_1>  (131)
GLY(143)A
 
>  <RESIDUE_2>  (131)
SER(144)A
 
>  <RESIDUE_3>  (131)
GLU(166)A
 
>  <original SMILES>  (131)
O=C(Nc1cnccc1CO)C(O)C1CCCCC1
 
>  <ref_mols>  (131)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (131)
x1093_0
 
$$$$
GAB-REV-df64cf17-17
  THINK    52020    3D                        GAB-REV-DF64CF17-17(48)
 
 40 41                        999 V2000
    9.8869    5.5239   23.7815 C      0  0  0         999     1
   10.8810    4.6640   23.0122 C      0  0  0         999     2
   10.3232    3.3663   22.7893 N      0  0  0           1  1624
   11.1811    2.2262   22.6934 C      0  0  0         999     4
   12.5176    2.4030   22.8260 N      0  0  0         999  1335
   13.3140    1.3126   22.7416 C      0  0  0         999     6
   12.8178    0.0118   22.5203 C      0  0  0         999     7
   13.7515   -1.1560   22.4449 C      0  0  0         999     8
   14.5310   -2.1312   22.3820 N      0  0  0         999  1344
   11.4317   -0.1707   22.3716 C      0  0  0         999    10
   10.6043    0.9602   22.4643 C      0  0  0         999    11
    9.1869    0.8287   22.3274 N      0  0  0         999    12
    8.3538    1.9902   22.3687 C      0  0  0         999    13
    8.6028   -0.4643   22.1490 C      0  0  0         999    14
    7.2096   -0.5929   22.0097 C      0  0  0         999    15
    6.6334   -1.8646   21.8352 C      0  0  0         999    16
    7.4500   -3.0086   21.7998 C      0  0  0         999    17
    6.7061   -4.6488   21.5746 S      0  0  0         999    18
    6.3399   -5.2807   23.0464 N      0  0  0           1  1309
    7.6467   -5.5034   20.9192 O      0  0  0           1   312
    5.5188   -4.5386   20.7852 O      0  0  0         999    21
    8.8449   -2.8808   21.9392 C      0  0  0         999    22
    9.4212   -1.6091   22.1128 C      0  0  0         999    23
   10.3029    6.5057   23.9529 H      0  0  0         999    24
    9.6686    5.0568   24.7304 H      0  0  0         999    25
    8.9754    5.6160   23.2096 H      0  0  0         999    26
   11.7917    4.5693   23.5850 H      0  0  0         999    27
   11.1000    5.1294   22.0626 H      0  0  0         999    28
    9.3629    3.2593   22.7033 H      0  0  0         999    29
   14.3508    1.4414   22.8458 H      0  0  0         999    30
   11.0275   -1.1237   22.1965 H      0  0  0         999    31
    7.3202    1.7003   22.2498 H      0  0  0         999    32
    8.4796    2.4880   23.3188 H      0  0  0         999    33
    8.6332    2.6620   21.5707 H      0  0  0         999    34
    6.5988    0.2607   22.0360 H      0  0  0         999    35
    5.5929   -1.9593   21.7313 H      0  0  0         999    36
    5.9287   -6.1857   22.9373 H      0  0  0         999    37
    7.1752   -5.3594   23.5906 H      0  0  0         999    38
    9.4554   -3.7347   21.9136 H      0  0  0         999    39
   10.4618   -1.5138   22.2152 H      0  0  0         999    40
  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 29  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 17 22  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 37  1  0
 19 38  1  0
 22 23  1  0
 22 39  1  0
 23 40  1  0
M  END
>  <Name>  (132)
GAB-REV-df64cf17-17
 
>  <G-TOT>  (132)
-43.426
 
>  <RESIDUE_1>  (132)
HIS(41)A
 
>  <RESIDUE_2>  (132)
ASN(142)A
 
>  <RESIDUE_3>  (132)
GLU(166)A
 
>  <original SMILES>  (132)
CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1
 
>  <ref_mols>  (132)
x0305_0
 
>  <ref_pdb>  (132)
x1093_0
 
$$$$
NIC-BIO-7d400292-4
  THINK    52020    3D                        NIC-BIO-7D400292-4(21)
 
 51 52                        999 V2000
    5.0449    1.7005   24.4561 C      0  0  0         999     1
    6.3420    0.9579   24.3838 C      0  0  0         999     2
    7.1161    1.0035   25.3098 O      0  0  0           1  1823
    6.6483    0.2352   23.2793 N      0  0  0         999  1309
    7.8908   -0.4700   23.2220 C      0  2  0         999     5
    7.7275   -1.7109   22.3541 C      0  0  0         999     6
    7.3024   -1.3088   20.9761 C      0  0  0         999     7
    5.9352   -1.1973   20.6667 C      0  0  0         999     8
    5.5344   -0.8204   19.3716 C      0  0  0         999     9
    6.5011   -0.5544   18.3855 C      0  0  0         999    10
    6.0997   -0.1774   17.0905 O      0  0  0           1  1344
    7.8697   -0.6660   18.6940 C      0  0  0         999    12
    8.8186   -0.4059   17.7265 F      0  0  0         999    13
    8.2702   -1.0415   19.9896 C      0  0  0         999    14
    8.9430    0.4243   22.6430 C      0  0  0         999    15
    8.6293    1.2705   21.8401 O      0  0  0           1  1621
   10.2374    0.2846   23.0171 N      0  0  0         999    17
   11.2387    1.1412   22.4610 C      0  0  0         999    18
   12.5697    0.4028   22.4040 C      0  2  0         999    19
   12.9763   -0.0155   23.8285 C      0  0  0         999    20
   14.1057   -1.0640   23.8782 C      0  0  0         999    21
   13.8480   -2.1759   22.9538 N      0  0  0         999    22
   14.9699   -3.0929   23.0011 C      0  0  0         999    23
   13.5996   -1.8037   21.5564 C      0  0  0         999    24
   12.4417   -0.7916   21.4450 C      0  0  0         999    25
    4.4861    1.5454   23.5449 H      0  0  0         999    26
    5.2413    2.7547   24.5809 H      0  0  0         999    27
    4.4702    1.3401   25.2965 H      0  0  0         999    28
    6.0291    0.1960   22.5339 H      0  0  0         999    29
    8.1811   -0.7654   24.2194 H      0  0  0         999    30
    8.6688   -2.2369   22.2997 H      0  0  0         999    31
    6.9786   -2.3569   22.7872 H      0  0  0         999    32
    5.2130   -1.3957   21.4025 H      0  0  0         999    33
    4.5135   -0.7378   19.1417 H      0  0  0         999    34
    6.8993   -0.0441   16.5758 H      0  0  0         999    35
    9.2913   -1.1229   20.2205 H      0  0  0         999    36
   10.4855   -0.3961   23.6623 H      0  0  0         999    37
   10.9470    1.4327   21.4633 H      0  0  0         999    38
   11.3417    2.0217   23.0775 H      0  0  0         999    39
   13.3197    1.0762   22.0157 H      0  0  0         999    40
   13.2855    0.8614   24.3775 H      0  0  0         999    41
   12.1080   -0.4310   24.3183 H      0  0  0         999    42
   14.1887   -1.4491   24.8841 H      0  0  0         999    43
   15.0371   -0.5897   23.6062 H      0  0  0         999    44
   14.8001   -3.9196   22.3276 H      0  0  0         999    45
   15.0830   -3.4686   24.0074 H      0  0  0         999    46
   15.8702   -2.5729   22.7103 H      0  0  0         999    47
   13.3534   -2.6901   20.9901 H      0  0  0         999    48
   14.4949   -1.3610   21.1458 H      0  0  0         999    49
   12.3905   -0.4251   20.4304 H      0  0  0         999    50
   11.5184   -1.3064   21.6665 H      0  0  0         999    51
  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 15  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 11  1  0
 11 35  1  0
 12 14  1  0
 12 13  1  0
 14 36  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 20  1  0
 19 25  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 24  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END
>  <Name>  (133)
NIC-BIO-7d400292-4
 
>  <G-TOT>  (133)
-43.289
 
>  <RESIDUE_1>  (133)
SER(144)A
 
>  <RESIDUE_2>  (133)
GLU(166)A
 
>  <RESIDUE_3>  (133)
GLN(189)A
 
>  <original SMILES>  (133)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC1CCN(C)CC1
 
>  <ref_mols>  (133)
x0967_0
 
>  <ref_pdb>  (133)
x1093_0
 
$$$$
BAR-COM-4e090d3a-39
  THINK    52020    3D                        BAR-COM-4E090D3A-39(8)
 
 36 38                        999 V2000
    9.2220    1.8316   21.3592 O      0  0  0           1  1621
    8.2104    1.2881   20.9832 C      0  0  0         999     2
    7.9468    0.0132   21.3584 N      0  0  0         999     3
    8.8659   -0.6894   22.1988 C      0  0  0         999     4
   10.0499   -0.0622   22.6263 C      0  0  0         999     5
   10.9548   -0.7536   23.4524 C      0  0  0         999     6
   10.6772   -2.0730   23.8515 C      0  0  0         999     7
    9.4924   -2.7019   23.4240 C      0  0  0         999     8
    9.2138   -4.0225   23.8219 O      0  0  0         999  1621
    7.9822   -4.3769   23.2412 C      0  1  0         999    10
    7.9297   -5.9012   22.9593 C      0  0  0         999    11
    7.8249   -5.5361   21.4554 C      0  0  0         999    12
    7.6704   -6.1663   20.4365 O      0  0  0           1   312
    7.9921   -4.0955   21.7786 N      0  0  0         999    14
    8.5867   -2.0099   22.5988 C      0  0  0         999    15
    7.2482    2.0238   20.1035 C      0  0  0         999    16
    6.5340    1.0543   19.2137 C      0  0  0         999    17
    5.3206    0.4524   19.6051 C      0  0  0         999    18
    4.6743   -0.4266   18.8060 N      0  0  0         999   312
    5.2388   -0.7113   17.6048 C      0  0  0         999    20
    6.3992   -0.1743   17.1489 N      0  0  0           1  1344
    7.0456    0.7031   17.9475 C      0  0  0         999    22
    7.1347   -0.4232   21.0568 H      0  0  0         999    23
   10.2582    0.9231   22.3288 H      0  0  0         999    24
   11.8384   -0.2839   23.7708 H      0  0  0         999    25
   11.3529   -2.5887   24.4676 H      0  0  0         999    26
    7.1181   -3.9913   23.7623 H      0  0  0         999    27
    7.0029   -6.3250   23.3165 H      0  0  0         999    28
    8.8192   -6.4483   23.2363 H      0  0  0         999    29
    8.0747   -3.2887   21.2464 H      0  0  0         999    30
    7.7022   -2.4788   22.2812 H      0  0  0         999    31
    6.5279    2.5445   20.7177 H      0  0  0         999    32
    7.7879    2.7373   19.4982 H      0  0  0         999    33
    4.9085    0.6925   20.5406 H      0  0  0         999    34
    4.7419   -1.3966   16.9831 H      0  0  0         999    35
    7.9462    1.1316   17.6191 H      0  0  0         999    36
  1  2  2  0
  2 16  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 15  2  0
  5  6  2  0
  5 24  1  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  7 26  1  0
  8 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 10 27  1  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  2  0
 12 14  1  0
 14 30  1  0
 15 31  1  0
 16 17  1  0
 16 32  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
 20 21  2  0
 20 35  1  0
 21 22  1  0
 22 36  1  0
M  END
>  <Name>  (134)
BAR-COM-4e090d3a-39
 
>  <G-TOT>  (134)
-43.265
 
>  <RESIDUE_1>  (134)
HIS(41)A
 
>  <RESIDUE_2>  (134)
SER(144)A
 
>  <RESIDUE_3>  (134)
GLU(166)A
 
>  <original SMILES>  (134)
O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1
 
>  <ref_mols>  (134)
x0434_0
 
>  <ref_pdb>  (134)
x1093_0
 
$$$$
SID-ELM-2583a2cd-2
  THINK    52020    3D                        SID-ELM-2583A2CD-2(1)
 
 37 39                        999 V2000
    8.6339    1.2080   20.5628 O      0  0  0           1  1621
    8.7538    0.6864   21.6457 C      0  0  0         999     2
    8.1032   -0.4711   21.9159 N      0  0  0         999     3
    7.2747   -1.0750   20.9191 C      0  0  0         999     4
    7.1861   -0.4626   19.7379 N      0  0  0         999     5
    7.7091    0.6943   19.1466 C      0  0  0         999     6
    7.1766    0.7200   17.8585 C      0  0  0         999     7
    6.3519   -0.3852   17.6615 N      0  0  0           1  1344
    6.3642   -1.0929   18.8016 C      0  0  0         999     9
    5.6882   -2.3012   19.1031 C      0  0  0         999    10
    5.7995   -2.8905   20.3135 N      0  0  0           1  1335
    6.5937   -2.2788   21.2227 C      0  0  0         999    12
    9.6212    1.3186   22.6892 C      0  0  0         999    13
   11.0468    0.8002   22.5534 C      0  0  0         999    14
   11.9222    1.4388   23.6237 C      0  0  0         999    15
   13.3437    0.9016   23.5227 C      0  0  0         999    16
   13.3449   -0.6086   23.7195 C      0  0  0         999    17
   12.4882   -1.2739   22.6506 C      0  0  0         999    18
   11.0555   -0.7650   22.7402 C      0  0  0         999    19
    8.1995   -0.8901   22.7854 H      0  0  0         999    20
    8.3623    1.3926   19.5805 H      0  0  0         999    21
    7.3689    1.4631   17.1420 H      0  0  0         999    22
    5.0865   -2.7490   18.3683 H      0  0  0         999    23
    6.7074   -2.7066   22.1749 H      0  0  0         999    24
    9.6156    2.3907   22.5587 H      0  0  0         999    25
    9.2411    1.0735   23.6699 H      0  0  0         999    26
   11.4310    1.0499   21.5754 H      0  0  0         999    27
   11.9334    2.5098   23.4850 H      0  0  0         999    28
   11.5206    1.2082   24.5993 H      0  0  0         999    29
   13.9556    1.3625   24.2840 H      0  0  0         999    30
   13.7468    1.1362   22.5487 H      0  0  0         999    31
   14.3572   -0.9782   23.6483 H      0  0  0         999    32
   12.9460   -0.8429   24.6954 H      0  0  0         999    33
   12.4980   -2.3437   22.7983 H      0  0  0         999    34
   12.8898   -1.0433   21.6749 H      0  0  0         999    35
   10.4624   -1.2228   21.9623 H      0  0  0         999    36
   10.6420   -1.0163   23.7057 H      0  0  0         999    37
  1  2  2  0
  2 13  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4 12  2  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  7 22  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 12 24  1  0
 13 14  1  0
 13 25  1  0
 13 26  1  0
 14 15  1  0
 14 19  1  0
 14 27  1  0
 15 16  1  0
 15 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  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 36  1  0
 19 37  1  0
M  END
>  <Name>  (135)
SID-ELM-2583a2cd-2
 
>  <G-TOT>  (135)
-43.234
 
>  <RESIDUE_1>  (135)
GLY(143)A
 
>  <RESIDUE_2>  (135)
SER(144)A
 
>  <RESIDUE_3>  (135)
GLU(166)A
 
>  <original SMILES>  (135)
O=C(CC1CCCCC1)Nc1cncc2nccn12
 
>  <ref_mols>  (135)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (135)
x1093_0
 
$$$$
CHA-MCP-85291e1d-4
  THINK    52020    3D                        CHA-MCP-85291E1D-4(1)
 
 36 37                        999 V2000
    5.7690   -5.0396   20.6875 N      0  0  0           1  1309
    6.7619   -5.2756   21.9756 S      0  0  0         999     2
    5.9946   -5.7826   23.0711 O      0  0  0         999     3
    7.7903   -6.2080   21.6308 O      0  0  0         999     4
    7.5040   -3.6889   22.4534 C      0  0  0         999     5
    6.8619   -2.8677   23.3976 C      0  0  0         999     6
    7.4363   -1.6374   23.7678 C      0  0  0         999     7
    8.6530   -1.2273   23.1943 C      0  0  0         999     8
    9.2964   -2.0491   22.2485 C      0  0  0         999     9
   10.5911   -1.6127   21.6360 C      0  0  0         999    10
   10.6373   -0.0917   21.5638 C      0  0  0         999    11
    9.4998    0.4182   20.7344 C      0  0  0         999    12
    9.0299    1.5057   20.9720 O      0  0  0           1  1621
    9.0006   -0.3346   19.7240 N      0  0  0         999    14
    7.9137    0.1568   18.9350 C      0  0  0         999    15
    7.3619    1.4209   19.2002 C      0  0  0         999    16
    6.2902    1.8543   18.3997 C      0  0  0         999    17
    5.8281    1.0137   17.3660 C      0  0  0         999    18
    6.3625   -0.2022   17.1070 N      0  0  0           1  1344
    7.3883   -0.6248   17.8850 C      0  0  0         999    20
    8.7224   -3.2798   21.8791 C      0  0  0         999    21
    5.3527   -5.9068   20.4132 H      0  0  0         999    22
    5.0500   -4.3909   20.9377 H      0  0  0         999    23
    5.9534   -3.1726   23.8268 H      0  0  0         999    24
    6.9560   -1.0250   24.4731 H      0  0  0         999    25
    9.0810   -0.3089   23.4705 H      0  0  0         999    26
   10.6723   -2.0219   20.6395 H      0  0  0         999    27
   11.4130   -1.9695   22.2395 H      0  0  0         999    28
   10.5640    0.3162   22.5615 H      0  0  0         999    29
   11.5720    0.2165   21.1185 H      0  0  0         999    30
    9.3804   -1.2079   19.5361 H      0  0  0         999    31
    7.7387    2.0244   19.9731 H      0  0  0         999    32
    5.8417    2.7885   18.5688 H      0  0  0         999    33
    5.0316    1.3467   16.7689 H      0  0  0         999    34
    7.8075   -1.5697   17.6993 H      0  0  0         999    35
    9.2032   -3.8931   21.1747 H      0  0  0         999    36
  1  2  1  0
  1 22  1  0
  1 23  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 21  2  0
  6  7  2  0
  6 24  1  0
  7  8  1  0
  7 25  1  0
  8  9  2  0
  8 26  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 27  1  0
 10 28  1  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 31  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 18 19  2  0
 18 34  1  0
 19 20  1  0
 20 35  1  0
 21 36  1  0
M  END
>  <Name>  (136)
CHA-MCP-85291e1d-4
 
>  <G-TOT>  (136)
-43.223
 
>  <RESIDUE_1>  (136)
ASN(142)A
 
>  <RESIDUE_2>  (136)
SER(144)A
 
>  <RESIDUE_3>  (136)
GLU(166)A
 
>  <original SMILES>  (136)
NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (136)
x0104_0,x0107_0
 
>  <ref_pdb>  (136)
x1093_0
 
$$$$
LON-WEI-adc59df6-84
  THINK    52020    3D                        LON-WEI-ADC59DF6-84(4)
 
 51 52                        999 V2000
    5.6679   -1.5656   19.9264 C      0  0  0         999     1
    6.7311   -1.2461   20.6714 C      0  0  0         999     2
    7.0542   -2.0444   21.8955 C      0  0  0         999     3
    6.3591   -2.9822   22.2061 O      0  0  0         999  1335
    8.1265   -1.7150   22.6554 N      0  0  0         999     5
    8.9542   -0.6098   22.2836 C      0  0  0         999     6
    8.6574    0.1533   21.1361 C      0  0  0         999     7
    9.4082    1.2039   20.7325 N      0  0  0           1  1621
   10.4968    1.5285   21.4707 C      0  0  0         999     9
   11.2943    2.6124   21.0603 O      0  0  0         999    10
   12.3333    2.7422   22.0003 C      0  0  0         999    11
   10.8598    0.8206   22.6345 C      0  0  0         999    12
   12.4329    1.3462   23.6489 Br     0  0  0         999    13
   10.0773   -0.2664   23.0561 C      0  0  0         999    14
    8.4309   -2.4731   23.8293 C      0  1  0         999    15
    7.9777   -3.8881   23.6467 C      0  0  0         999    16
    8.5657   -4.7786   24.2130 O      0  0  0         999  1621
    6.9165   -4.1679   22.8521 N      0  0  0           1  1309
    6.4886   -5.5217   22.6815 C      0  0  0         999    19
    5.2856   -5.5650   21.7479 C      0  0  0         999    20
    7.6244   -6.3393   22.0808 C      0  0  0         999    21
    6.1022   -6.1058   24.0338 C      0  0  0         999    22
    7.7253   -1.8730   25.0053 C      0  0  0         999    23
    7.3237   -2.6845   26.0786 C      0  0  0         999    24
    6.6586   -2.0727   27.1557 C      0  0  0         999    25
    6.4364   -0.6811   27.1174 C      0  0  0         999    26
    6.8274    0.1016   26.0858 N      0  0  0           1  1823
    7.4592   -0.4889   25.0431 C      0  0  0         999    28
    5.4409   -1.0055   19.0674 H      0  0  0         999    29
    5.0597   -2.3765   20.1999 H      0  0  0         999    30
    7.3392   -0.4350   20.3976 H      0  0  0         999    31
    7.8136   -0.1058   20.5675 H      0  0  0         999    32
   12.9767    3.5655   21.7281 H      0  0  0         999    33
   12.9101    1.8296   22.0246 H      0  0  0         999    34
   11.9113    2.9249   22.9776 H      0  0  0         999    35
   10.3235   -0.8064   23.9222 H      0  0  0         999    36
    9.4968   -2.4560   24.0023 H      0  0  0         999    37
    6.4472   -3.4500   22.3991 H      0  0  0         999    38
    4.4739   -4.9875   22.1650 H      0  0  0         999    39
    4.9683   -6.5890   21.6203 H      0  0  0         999    40
    5.5623   -5.1535   20.7887 H      0  0  0         999    41
    8.4828   -6.3151   22.7356 H      0  0  0         999    42
    7.3006   -7.3614   21.9524 H      0  0  0         999    43
    7.8945   -5.9257   21.1207 H      0  0  0         999    44
    6.9497   -6.0795   24.7032 H      0  0  0         999    45
    5.7809   -7.1286   23.9033 H      0  0  0         999    46
    5.2940   -5.5276   24.4563 H      0  0  0         999    47
    7.5149   -3.7167   26.0774 H      0  0  0         999    48
    6.3327   -2.6429   27.9750 H      0  0  0         999    49
    5.9441   -0.2306   27.9280 H      0  0  0         999    50
    7.7616    0.1062   24.2326 H      0  0  0         999    51
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  9 12  2  0
  9 10  1  0
 10 11  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 14  1  0
 12 13  1  0
 14 36  1  0
 15 16  1  0
 15 23  1  0
 15 37  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 38  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 48  1  0
 25 26  1  0
 25 49  1  0
 26 27  2  0
 26 50  1  0
 27 28  1  0
 28 51  1  0
M  END
>  <Name>  (137)
LON-WEI-adc59df6-84
 
>  <G-TOT>  (137)
-43.153
 
>  <RESIDUE_1>  (137)
ASN(142)A
 
>  <RESIDUE_2>  (137)
GLU(166)A
 
>  <RESIDUE_3>  (137)
GLN(189)A
 
>  <original SMILES>  (137)
C=CC(=O)N(c1cnc(OC)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (137)
x0072_0
 
>  <ref_pdb>  (137)
x1093_0
 
$$$$
SCO-VAN-260d9628-6
  THINK    52020    3D                        SCO-VAN-260D9628-6(1)
 
 48 50                        999 V2000
    5.9593    1.7161   16.6857 C      0  0  0         999     1
    6.7087    0.5367   16.8537 O      0  0  0           1  1344
    6.8774    0.3365   18.2364 C      0  2  0         999     3
    8.2088   -0.3977   18.4813 C      0  0  0         999     4
    8.6847   -0.3662   19.9476 C      0  0  0         999     5
    8.6107    0.9899   20.5080 N      0  0  0           1  1621
    9.0105    0.9426   21.9014 C      0  0  0         999     7
    8.0978    0.0338   22.6651 C      0  0  0         999     8
    6.9355    0.5484   23.2666 C      0  0  0         999     9
    6.0777   -0.3046   23.9853 C      0  0  0         999    10
    4.9370    0.2020   24.5751 F      0  0  0         999    11
    6.3815   -1.6722   24.1034 C      0  0  0         999    12
    7.5451   -2.1882   23.5019 C      0  0  0         999    13
    8.1091   -3.5097   23.4461 C      0  0  0         999    14
    7.5330   -4.7401   24.0757 C      0  0  0         999    15
    6.6548   -5.3754   23.1427 N      0  0  0           1  1309
    7.1484   -6.3064   22.2910 C      0  0  0         999    17
    8.3215   -6.5940   22.3243 O      0  0  0         999    18
    6.2408   -6.9785   21.3082 C      0  0  0         999    19
    9.2869   -3.4439   22.7026 C      0  0  0         999    20
    9.4560   -2.1140   22.3089 N      0  0  0         999    21
    8.3944   -1.3417   22.7885 C      0  0  0         999    22
    7.3049    1.6531   20.4126 C      0  0  0         999    23
    6.8039    1.6939   18.9544 C      0  0  0         999    24
    5.8054    1.9085   15.6341 H      0  0  0         999    25
    6.4924    2.5450   17.1275 H      0  0  0         999    26
    5.0020    1.6048   17.1733 H      0  0  0         999    27
    6.0705   -0.2859   18.5947 H      0  0  0         999    28
    8.1065   -1.4260   18.1666 H      0  0  0         999    29
    8.9679    0.0681   17.8700 H      0  0  0         999    30
    9.7051   -0.7170   19.9982 H      0  0  0         999    31
    8.0587   -1.0229   20.5340 H      0  0  0         999    32
   10.0233    0.5745   21.9713 H      0  0  0         999    33
    8.9607    1.9364   22.3223 H      0  0  0         999    34
    6.7075    1.5697   23.1790 H      0  0  0         999    35
    5.7409   -2.3082   24.6402 H      0  0  0         999    36
    6.9789   -4.4650   24.9608 H      0  0  0         999    37
    8.3303   -5.4178   24.3427 H      0  0  0         999    38
    5.7136   -5.1413   23.1191 H      0  0  0         999    39
    6.8045   -7.6848   20.7166 H      0  0  0         999    40
    5.4591   -7.4999   21.8407 H      0  0  0         999    41
    5.8007   -6.2360   20.6589 H      0  0  0         999    42
    9.9281   -4.2454   22.4798 H      0  0  0         999    43
   10.1980   -1.7774   21.7823 H      0  0  0         999    44
    7.3896    2.6624   20.7883 H      0  0  0         999    45
    6.5903    1.1118   21.0150 H      0  0  0         999    46
    5.7821    2.0441   18.9426 H      0  0  0         999    47
    7.4107    2.4003   18.4069 H      0  0  0         999    48
  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  1  0
  3 28  1  0
  4  5  1  0
  4 29  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 23  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 22  2  0
  9 10  2  0
  9 35  1  0
 10 12  1  0
 10 11  1  0
 12 13  2  0
 12 36  1  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 19  1  0
 17 18  2  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 23 24  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
>  <Name>  (138)
SCO-VAN-260d9628-6
 
>  <G-TOT>  (138)
-43.105
 
>  <RESIDUE_1>  (138)
ASN(142)A
 
>  <RESIDUE_2>  (138)
SER(144)A
 
>  <RESIDUE_3>  (138)
GLU(166)A
 
>  <original SMILES>  (138)
COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1
 
>  <ref_mols>  (138)
x0072_0,x0397_0
 
>  <ref_pdb>  (138)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-13
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-13(46)
 
 66 67                        999 V2000
   11.1558    2.4968   22.4099 C      0  0  0         999     1
   10.6657    1.3069   22.7726 C      0  0  0         999     2
    9.5827    0.6651   21.9625 C      0  0  0         999     3
    9.1532    1.2212   20.9799 O      0  0  0           1  1621
    9.0842   -0.5397   22.3315 N      0  0  0         999     5
    8.0547   -1.1505   21.5493 C      0  0  0         999     6
    7.4096   -2.3642   21.8005 N      0  0  0         999     7
    6.5007   -2.6709   20.8735 N      0  0  0           1  1335
    6.5109   -1.6469   19.9865 C      0  0  0         999     9
    7.4836   -0.6600   20.3755 C      0  0  0         999    10
    5.6357   -1.5551   18.7754 C      0  0  0         999    11
    4.7437   -2.7875   18.7066 C      0  0  0         999    12
    6.5048   -1.4883   17.5264 C      0  0  0         999    13
    4.7718   -0.3039   18.8636 C      0  0  0         999    14
    7.6938   -3.1906   22.9324 C      0  0  0         999    15
    6.8130   -2.7674   24.1006 C      0  0  0         999    16
    7.4066   -4.6448   22.5824 C      0  0  0         999    17
    9.5855   -1.1974   23.4981 C      0  2  0         999    18
   11.0175   -0.8181   23.7137 C      0  0  0         999    19
   11.2820    0.1401   24.4001 O      0  0  0         999  1823
   12.0093   -1.5439   23.1432 N      0  0  0         999    21
   13.3754   -1.1767   23.3528 C      0  0  0         999    22
   14.2861   -2.1448   22.6093 C      0  0  0         999    23
   13.6052    0.2356   22.8310 C      0  0  0         999    24
   13.6912   -1.2251   24.8419 C      0  0  0         999    25
    8.7771   -0.7837   24.6882 C      0  0  0         999    26
    8.6005   -1.6675   25.7652 C      0  0  0         999    27
    7.8268   -1.2329   26.8556 C      0  0  0         999    28
    7.2768    0.0648   26.8265 C      0  0  0         999    29
    7.4507    0.9183   25.7914 N      0  0  0           1  1823
    8.1873    0.4961   24.7359 C      0  0  0         999    31
   11.9155    2.9470   22.9781 H      0  0  0         999    32
   10.7812    2.9810   21.5569 H      0  0  0         999    33
   11.0403    0.8227   23.6256 H      0  0  0         999    34
    7.7140    0.2372   19.8813 H      0  0  0         999    35
    4.1064   -2.7340   17.8362 H      0  0  0         999    36
    5.3597   -3.6725   18.6454 H      0  0  0         999    37
    4.1324   -2.8373   19.5955 H      0  0  0         999    38
    5.8821   -1.4217   16.6465 H      0  0  0         999    39
    7.1152   -2.3771   17.4668 H      0  0  0         999    40
    7.1429   -0.6185   17.5802 H      0  0  0         999    41
    4.1374   -0.2310   17.9927 H      0  0  0         999    42
    4.1578   -0.3546   19.7507 H      0  0  0         999    43
    5.4077    0.5673   18.9175 H      0  0  0         999    44
    8.7331   -3.0835   23.2061 H      0  0  0         999    45
    7.0093   -1.7368   24.3567 H      0  0  0         999    46
    5.7747   -2.8763   23.8239 H      0  0  0         999    47
    7.0240   -3.3950   24.9538 H      0  0  0         999    48
    8.0267   -4.9548   21.7543 H      0  0  0         999    49
    6.3667   -4.7488   22.3097 H      0  0  0         999    50
    7.6160   -5.2676   23.4396 H      0  0  0         999    51
    9.5123   -2.2670   23.3676 H      0  0  0         999    52
   11.7927   -2.3126   22.5927 H      0  0  0         999    53
   14.1310   -3.1502   22.9720 H      0  0  0         999    54
   15.3161   -1.8617   22.7685 H      0  0  0         999    55
   14.0634   -2.1068   21.5532 H      0  0  0         999    56
   12.9636    0.9307   23.3521 H      0  0  0         999    57
   14.6369    0.5125   22.9897 H      0  0  0         999    58
   13.3842    0.2674   21.7744 H      0  0  0         999    59
   13.0497   -0.5412   25.3778 H      0  0  0         999    60
   14.7226   -0.9460   24.9985 H      0  0  0         999    61
   13.5318   -2.2281   25.2094 H      0  0  0         999    62
    9.0334   -2.6241   25.7563 H      0  0  0         999    63
    7.6612   -1.8645   27.6779 H      0  0  0         999    64
    6.7050    0.3841   27.6472 H      0  0  0         999    65
    8.3242    1.1462   23.9227 H      0  0  0         999    66
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 18  1  0
  6 10  2  0
  6  7  1  0
  7 15  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 35  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 16  1  0
 15 17  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 26  1  0
 18 52  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 53  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 63  1  0
 28 29  1  0
 28 64  1  0
 29 30  2  0
 29 65  1  0
 30 31  1  0
 31 66  1  0
M  END
>  <Name>  (139)
ERI-UCB-fbdd3ea1-13
 
>  <G-TOT>  (139)
-43.076
 
>  <RESIDUE_1>  (139)
GLY(143)A
 
>  <RESIDUE_2>  (139)
GLU(166)A
 
>  <RESIDUE_3>  (139)
GLN(189)A
 
>  <original SMILES>  (139)
C=CC(=O)N(c1cc(C(C)(C)C)nn1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (139)
x0072_0
 
>  <ref_pdb>  (139)
x1093_0
 
$$$$
WIL-NOV-649f4ed0-5
  THINK    52020    3D                        WIL-NOV-649F4ED0-5(1)
 
 44 45                        999 V2000
    3.9234   -6.4515   22.0850 C      0  0  0         999     1
    5.4041   -6.4794   21.7300 C      0  0  0         999     2
    6.0574   -5.3437   22.3028 N      0  0  0           1  1309
    6.5909   -5.4245   23.5458 C      0  0  0         999     4
    6.5145   -6.4559   24.1699 O      0  0  0         999     5
    7.2746   -4.2359   24.1465 C      0  0  0         999     6
    7.3626   -3.0342   23.4220 C      0  0  0         999     7
    8.0060   -1.9171   23.9858 C      0  0  0         999     8
    8.0945   -0.6956   23.2475 N      0  0  0         999     9
    7.5364   -0.4686   21.8487 C      0  0  0         999    10
    8.6566   -0.0605   20.9010 C      0  0  0         999    11
    9.3080    1.2272   21.3883 O      0  0  0           1  1621
    9.8891    1.0221   22.7810 C      0  0  0         999    13
    8.7849    0.6282   23.7531 C      0  0  0         999    14
    8.5618   -2.0010   25.2745 C      0  0  0         999    15
    8.4742   -3.2037   26.0007 C      0  0  0         999    16
    7.8300   -4.3206   25.4372 C      0  0  0         999    17
    7.7150   -5.8704   26.3747 S      0  0  0         999    18
    9.0271   -6.8009   26.0400 N      0  0  0           1   331
    6.5319   -6.5697   25.9796 O      0  0  0         999    20
    7.6660   -5.5872   27.7756 O      0  0  0         999    21
    6.0317   -7.7541   22.2786 C      0  0  0         999    22
    5.5609   -6.4470   20.2415 C      0  0  0         999    23
    5.6916   -6.4196   18.9988 N      0  0  0         999    24
    3.4683   -5.5507   21.7003 H      0  0  0         999    25
    3.4351   -7.3123   21.6525 H      0  0  0         999    26
    3.8120   -6.4784   23.1589 H      0  0  0         999    27
    6.1188   -4.5154   21.8016 H      0  0  0         999    28
    6.9478   -2.9702   22.4595 H      0  0  0         999    29
    7.0805   -1.3806   21.4927 H      0  0  0         999    30
    6.7929    0.3141   21.8825 H      0  0  0         999    31
    8.2504    0.0955   19.9125 H      0  0  0         999    32
    9.3979   -0.8451   20.8638 H      0  0  0         999    33
   10.3500    1.9398   23.1153 H      0  0  0         999    34
   10.6326    0.2395   22.7473 H      0  0  0         999    35
    9.2107    0.4601   24.7314 H      0  0  0         999    36
    8.0523    1.4199   23.8088 H      0  0  0         999    37
    9.0418   -1.1671   25.6950 H      0  0  0         999    38
    8.8897   -3.2674   26.9628 H      0  0  0         999    39
    8.9767   -7.6593   26.5505 H      0  0  0         999    40
    9.0519   -6.9989   25.0601 H      0  0  0         999    41
    7.0829   -7.7839   22.0319 H      0  0  0         999    42
    5.5379   -8.6114   21.8454 H      0  0  0         999    43
    5.9147   -7.7777   23.3519 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 22  1  0
  2 23  1  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  4  6  1  0
  4  5  2  0
  6  7  1  0
  6 17  2  0
  7  8  2  0
  7 29  1  0
  8 15  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 24  3  0
M  END
>  <Name>  (140)
WIL-NOV-649f4ed0-5
 
>  <G-TOT>  (140)
-43.041
 
>  <RESIDUE_1>  (140)
CYS(44)A
 
>  <RESIDUE_2>  (140)
ASN(142)A
 
>  <RESIDUE_3>  (140)
GLU(166)A
 
>  <original SMILES>  (140)
CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O
 
>  <ref_mols>  (140)
x1086_0
 
>  <ref_pdb>  (140)
x1093_0
 
$$$$
EMM-WAB-00d33046-1
  THINK    52020    3D                        EMM-WAB-00D33046-1(1)
 
 42 44                        999 V2000
    5.1848   -2.3677   19.3832 C      0  0  0         999     1
    6.0570   -2.4662   20.5960 C      0  0  0         999     2
    6.1149   -3.5014   21.2161 O      0  0  0           1  1335
    6.7813   -1.3939   20.9980 N      0  0  0         999     4
    7.6520   -1.4405   22.1818 C      0  0  0         999     5
    9.0740   -0.9299   21.8634 C      0  0  0         999     6
    9.0212    0.3348   21.1193 N      0  0  0         999     7
    9.7048    1.4343   21.5192 C      0  0  0         999     8
    9.6344    2.4560   20.8782 O      0  0  0           1  1621
   10.5475    1.3827   22.7556 C      0  1  0         999    10
   11.6992    2.3295   22.6200 C      0  0  0         999    11
   11.7397    3.6785   22.9946 N      0  0  0           3  1822
   13.0084    4.1743   22.6876 C      0  0  0         999    13
   13.7545    3.2016   22.1423 N      0  0  0         999    14
   12.9613    2.0576   22.0939 C      0  0  0         999    15
   11.0670   -0.0083   22.9452 C      0  0  0         999    16
   12.2539   -0.3431   22.3845 N      0  0  0         999    17
   12.7129   -1.6017   22.5734 C      0  0  0         999    18
   12.0144   -2.5727   23.3195 C      0  0  0         999    19
   10.7775   -2.2289   23.8924 C      0  0  0         999    20
   10.3028   -0.9211   23.7009 C      0  0  0         999    21
    8.7453   -0.4184   24.4083 Cl     0  0  0         999    22
    8.1819    0.3333   19.9155 C      0  0  0         999    23
    6.7441   -0.1127   20.2769 C      0  0  0         999    24
    5.2589   -1.3761   18.9620 H      0  0  0         999    25
    5.5059   -3.0936   18.6506 H      0  0  0         999    26
    4.1598   -2.5653   19.6601 H      0  0  0         999    27
    7.7114   -2.4575   22.5400 H      0  0  0         999    28
    7.2233   -0.8214   22.9560 H      0  0  0         999    29
    9.6138   -0.7784   22.7865 H      0  0  0         999    30
    9.5904   -1.6687   21.2688 H      0  0  0         999    31
    9.9500    1.6633   23.6104 H      0  0  0         999    32
   11.0136    4.1802   23.3970 H      0  0  0         999    33
   13.3296    5.1595   22.8576 H      0  0  0         999    34
   13.2688    1.1271   21.7164 H      0  0  0         999    35
   13.6335   -1.8679   22.1437 H      0  0  0         999    36
   12.4115   -3.5366   23.4452 H      0  0  0         999    37
   10.2250   -2.9290   24.4468 H      0  0  0         999    38
    8.1537    1.3286   19.4972 H      0  0  0         999    39
    8.5974   -0.3495   19.1892 H      0  0  0         999    40
    6.1668   -0.2279   19.3714 H      0  0  0         999    41
    6.2831    0.6373   20.9025 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 23  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 16  1  0
 10 32  1  0
 11 15  2  0
 11 12  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 21  1  0
 16 17  2  0
 17 18  1  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
 23 24  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
>  <Name>  (141)
EMM-WAB-00d33046-1
 
>  <G-TOT>  (141)
-43.034
 
>  <RESIDUE_1>  (141)
GLY(143)A
 
>  <RESIDUE_2>  (141)
GLU(166)A
 
>  <RESIDUE_3>  (141)
GLN(189)A
 
>  <original SMILES>  (141)
CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1
 
>  <ref_mols>  (141)
x0104_0,x0434_0
 
>  <ref_pdb>  (141)
x1093_0
 
$$$$
JAN-GHE-d851b096-4
  THINK    52020    3D                        JAN-GHE-D851B096-4(17)
 
 53 55                        999 V2000
    6.0385   -0.3258   17.5734 C      0  0  0         999     1
    6.2825   -0.6395   18.8499 C      0  0  0         999     2
    6.6736    0.4284   19.8232 C      0  0  0         999     3
    6.7692    1.5751   19.4554 O      0  0  0         999  1823
    6.9206    0.1089   21.1164 N      0  0  0         999     5
    6.8116   -1.2494   21.5504 C      0  0  0         999     6
    6.4482   -2.2534   20.6357 C      0  0  0         999     7
    6.3400   -3.5895   21.0625 C      0  0  0         999     8
    6.5948   -3.9230   22.4042 C      0  0  0         999     9
    6.4844   -5.2812   22.8374 N      0  0  0           1  1309
    6.1347   -6.2476   21.9543 C      0  0  0         999    11
    5.9163   -5.9619   20.8013 O      0  0  0         999    12
    6.0190   -7.6693   22.4079 C      0  0  0         999    13
    6.9585   -2.9186   23.3209 C      0  0  0         999    14
    7.0678   -1.5825   22.8940 C      0  0  0         999    15
    7.2898    1.1293   22.0475 C      0  1  0         999    16
    8.7783    1.2889   22.0560 C      0  0  0         999    17
    9.2968    2.0712   21.2957 O      0  0  0           1  1621
    9.5379    0.5612   22.9102 N      0  0  0         999    19
   10.9594    0.7180   22.9138 C      0  0  0         999    20
   11.5675    1.6342   22.0381 C      0  0  0         999    21
   12.9658    1.7891   22.0399 C      0  0  0         999    22
   13.7571    1.0274   22.9175 C      0  0  0         999    23
   13.1493    0.1097   23.7945 C      0  0  0         999    24
   14.1514   -0.8579   24.9074 Cl     0  0  0         999    25
   11.7508   -0.0442   23.7936 C      0  0  0         999    26
    6.8231    0.7456   23.4168 C      0  0  0         999    27
    5.6772   -0.0507   23.5764 C      0  0  0         999    28
    5.2773   -0.3774   24.8842 C      0  0  0         999    29
    6.0443    0.0943   25.9690 C      0  0  0         999    30
    7.1510    0.8571   25.8154 N      0  0  0           1  1823
    7.5308    1.1808   24.5562 C      0  0  0         999    32
    5.7643   -1.0759   16.8918 H      0  0  0         999    33
    6.1209    0.6704   17.2527 H      0  0  0         999    34
    6.2000   -1.6357   19.1707 H      0  0  0         999    35
    6.2579   -2.0055   19.6332 H      0  0  0         999    36
    6.0686   -4.3384   20.3783 H      0  0  0         999    37
    6.6596   -5.5107   23.7633 H      0  0  0         999    38
    5.7333   -8.2941   21.5748 H      0  0  0         999    39
    6.9713   -8.0006   22.7947 H      0  0  0         999    40
    5.2711   -7.7397   23.1835 H      0  0  0         999    41
    7.1481   -3.1664   24.3236 H      0  0  0         999    42
    7.3406   -0.8335   23.5775 H      0  0  0         999    43
    6.8297    2.0631   21.7591 H      0  0  0         999    44
    9.1177   -0.0659   23.5190 H      0  0  0         999    45
   10.9775    2.2037   21.3821 H      0  0  0         999    46
   13.4188    2.4736   21.3853 H      0  0  0         999    47
   14.8007    1.1431   22.9185 H      0  0  0         999    48
   11.2973   -0.7277   24.4491 H      0  0  0         999    49
    5.1356   -0.3918   22.7441 H      0  0  0         999    50
    4.4216   -0.9626   25.0498 H      0  0  0         999    51
    5.7425   -0.1590   26.9422 H      0  0  0         999    52
    8.3839    1.7782   24.4233 H      0  0  0         999    53
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 36  1  0
  8  9  1  0
  8 37  1  0
  9 14  2  0
  9 10  1  0
 10 11  1  0
 10 38  1  0
 11 13  1  0
 11 12  2  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 42  1  0
 15 43  1  0
 16 17  1  0
 16 27  1  0
 16 44  1  0
 17 18  2  0
 17 19  1  0
 19 20  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 24  2  0
 23 48  1  0
 24 26  1  0
 24 25  1  0
 26 49  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 50  1  0
 29 30  1  0
 29 51  1  0
 30 31  2  0
 30 52  1  0
 31 32  1  0
 32 53  1  0
M  END
>  <Name>  (142)
JAN-GHE-d851b096-4
 
>  <G-TOT>  (142)
-43.029
 
>  <RESIDUE_1>  (142)
ASN(142)A
 
>  <RESIDUE_2>  (142)
GLU(166)A
 
>  <RESIDUE_3>  (142)
GLN(189)A
 
>  <original SMILES>  (142)
C=CC(=O)N(c1ccc(NC(C)=O)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)c1cccnc1
 
>  <ref_mols>  (142)
x0107_0,x0678_0
 
>  <ref_pdb>  (142)
x1093_0
 
$$$$
LON-WEI-adc59df6-104
  THINK    52020    3D                        LON-WEI-ADC59DF6-104(24)
 
 55 57                        999 V2000
    7.8426   -2.6418   24.8573 C      0  0  0         999     1
    7.2973   -3.3306   23.8495 C      0  0  0         999     2
    6.9133   -2.6302   22.5834 C      0  0  0         999     3
    6.4161   -3.2529   21.6755 O      0  0  0           1  1335
    7.1235   -1.2977   22.4557 N      0  0  0         999     5
    6.7503   -0.6273   21.2490 C      0  0  0         999     6
    6.9472    0.7592   21.1246 C      0  0  0         999     7
    6.5793    1.4194   19.9379 C      0  0  0         999     8
    6.0141    0.6936   18.8746 C      0  0  0         999     9
    5.5587    1.0671   17.6078 N      0  0  0         999    10
    5.5744    2.3988   17.0870 C      0  0  0         999    11
    5.0855   -0.0576   16.9266 C      0  0  0         999    12
    5.2341   -1.1570   17.7724 C      0  0  0         999    13
    5.8185   -0.6815   18.9970 C      0  0  0         999    14
    6.1854   -1.3551   20.1846 C      0  0  0         999    15
    7.7187   -0.5618   23.5277 C      0  1  0         999    16
    6.6488   -0.0414   24.4362 C      0  0  0         999    17
    6.8869    0.1075   25.6111 O      0  0  0           1  1823
    5.4227    0.2603   23.9445 N      0  0  0         999  1309
    4.4047    0.7572   24.8173 C      0  0  0         999    20
    3.1309    1.0163   24.0237 C      0  0  0         999    21
    4.1232   -0.2726   25.9036 C      0  0  0         999    22
    4.8758    2.0556   25.4589 C      0  0  0         999    23
    8.4987    0.5873   22.9689 C      0  0  0         999    24
    8.6559    1.7655   23.7167 C      0  0  0         999    25
    9.3916    2.8177   23.1437 C      0  0  0         999    26
    9.9456    2.6412   21.8594 C      0  0  0         999    27
    9.7985    1.5045   21.1407 N      0  0  0           1  1621
    9.0807    0.4944   21.6881 C      0  0  0         999    29
    8.1115   -3.1343   25.7448 H      0  0  0         999    30
    8.0020   -1.6085   24.7613 H      0  0  0         999    31
    7.1380   -4.3640   23.9454 H      0  0  0         999    32
    7.3692    1.3024   21.9179 H      0  0  0         999    33
    6.7268    2.4550   19.8462 H      0  0  0         999    34
    5.1638    2.3944   16.0881 H      0  0  0         999    35
    6.5916    2.7604   17.0557 H      0  0  0         999    36
    4.9807    3.0421   17.7196 H      0  0  0         999    37
    4.6897   -0.0726   15.9542 H      0  0  0         999    38
    4.9681   -2.1492   17.5548 H      0  0  0         999    39
    6.0377   -2.3909   20.2721 H      0  0  0         999    40
    8.3802   -1.2089   24.0845 H      0  0  0         999    41
    5.2355    0.1394   23.0005 H      0  0  0         999    42
    3.3197    1.7458   23.2501 H      0  0  0         999    43
    2.3648    1.3886   24.6877 H      0  0  0         999    44
    2.7964    0.0940   23.5723 H      0  0  0         999    45
    5.0208   -0.4638   26.4728 H      0  0  0         999    46
    3.3544    0.1032   26.5626 H      0  0  0         999    47
    3.7860   -1.1915   25.4472 H      0  0  0         999    48
    5.7794    1.8816   26.0243 H      0  0  0         999    49
    4.1066    2.4286   26.1189 H      0  0  0         999    50
    5.0710    2.7860   24.6877 H      0  0  0         999    51
    8.2366    1.8579   24.6749 H      0  0  0         999    52
    9.5262    3.7199   23.6636 H      0  0  0         999    53
   10.4986    3.4295   21.4407 H      0  0  0         999    54
    8.9532   -0.3907   21.1379 H      0  0  0         999    55
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  8 34  1  0
  9 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 15 40  1  0
 16 17  1  0
 16 24  1  0
 16 41  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 27 28  2  0
 27 54  1  0
 28 29  1  0
 29 55  1  0
M  END
>  <Name>  (143)
LON-WEI-adc59df6-104
 
>  <G-TOT>  (143)
-42.987
 
>  <RESIDUE_1>  (143)
GLY(143)A
 
>  <RESIDUE_2>  (143)
GLU(166)A
 
>  <RESIDUE_3>  (143)
GLN(189)A
 
>  <original SMILES>  (143)
C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (143)
x0072_0
 
>  <ref_pdb>  (143)
x1093_0
 
$$$$
LON-WEI-adc59df6-104
  THINK    52020    3D                        LON-WEI-ADC59DF6-104(24)
 
 55 57                        999 V2000
    7.8426   -2.6418   24.8573 C      0  0  0         999     1
    7.2973   -3.3306   23.8495 C      0  0  0         999     2
    6.9133   -2.6302   22.5834 C      0  0  0         999     3
    6.4161   -3.2529   21.6755 O      0  0  0           1  1335
    7.1235   -1.2977   22.4557 N      0  0  0         999     5
    6.7503   -0.6273   21.2490 C      0  0  0         999     6
    6.9472    0.7592   21.1246 C      0  0  0         999     7
    6.5793    1.4194   19.9379 C      0  0  0         999     8
    6.0141    0.6936   18.8746 C      0  0  0         999     9
    5.5587    1.0671   17.6078 N      0  0  0         999    10
    5.5744    2.3988   17.0870 C      0  0  0         999    11
    5.0855   -0.0576   16.9266 C      0  0  0         999    12
    5.2341   -1.1570   17.7724 C      0  0  0         999    13
    5.8185   -0.6815   18.9970 C      0  0  0         999    14
    6.1854   -1.3551   20.1846 C      0  0  0         999    15
    7.7187   -0.5618   23.5277 C      0  1  0         999    16
    6.6488   -0.0414   24.4362 C      0  0  0         999    17
    6.8869    0.1075   25.6111 O      0  0  0           1  1823
    5.4227    0.2603   23.9445 N      0  0  0         999  1309
    4.4047    0.7572   24.8173 C      0  0  0         999    20
    3.1309    1.0163   24.0237 C      0  0  0         999    21
    4.1232   -0.2726   25.9036 C      0  0  0         999    22
    4.8758    2.0556   25.4589 C      0  0  0         999    23
    8.4987    0.5873   22.9689 C      0  0  0         999    24
    8.6559    1.7655   23.7167 C      0  0  0         999    25
    9.3916    2.8177   23.1437 C      0  0  0         999    26
    9.9456    2.6412   21.8594 C      0  0  0         999    27
    9.7985    1.5045   21.1407 N      0  0  0           1  1621
    9.0807    0.4944   21.6881 C      0  0  0         999    29
    8.1115   -3.1343   25.7448 H      0  0  0         999    30
    8.0020   -1.6085   24.7613 H      0  0  0         999    31
    7.1380   -4.3640   23.9454 H      0  0  0         999    32
    7.3692    1.3024   21.9179 H      0  0  0         999    33
    6.7268    2.4550   19.8462 H      0  0  0         999    34
    5.1638    2.3944   16.0881 H      0  0  0         999    35
    6.5916    2.7604   17.0557 H      0  0  0         999    36
    4.9807    3.0421   17.7196 H      0  0  0         999    37
    4.6897   -0.0726   15.9542 H      0  0  0         999    38
    4.9681   -2.1492   17.5548 H      0  0  0         999    39
    6.0377   -2.3909   20.2721 H      0  0  0         999    40
    8.3802   -1.2089   24.0845 H      0  0  0         999    41
    5.2355    0.1394   23.0005 H      0  0  0         999    42
    3.3197    1.7458   23.2501 H      0  0  0         999    43
    2.3648    1.3886   24.6877 H      0  0  0         999    44
    2.7964    0.0940   23.5723 H      0  0  0         999    45
    5.0208   -0.4638   26.4728 H      0  0  0         999    46
    3.3544    0.1032   26.5626 H      0  0  0         999    47
    3.7860   -1.1915   25.4472 H      0  0  0         999    48
    5.7794    1.8816   26.0243 H      0  0  0         999    49
    4.1066    2.4286   26.1189 H      0  0  0         999    50
    5.0710    2.7860   24.6877 H      0  0  0         999    51
    8.2366    1.8579   24.6749 H      0  0  0         999    52
    9.5262    3.7199   23.6636 H      0  0  0         999    53
   10.4986    3.4295   21.4407 H      0  0  0         999    54
    8.9532   -0.3907   21.1379 H      0  0  0         999    55
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  8 34  1  0
  9 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 15 40  1  0
 16 17  1  0
 16 24  1  0
 16 41  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 27 28  2  0
 27 54  1  0
 28 29  1  0
 29 55  1  0
M  END
>  <Name>  (144)
LON-WEI-adc59df6-104
 
>  <G-TOT>  (144)
-42.987
 
>  <RESIDUE_1>  (144)
GLY(143)A
 
>  <RESIDUE_2>  (144)
GLU(166)A
 
>  <RESIDUE_3>  (144)
GLN(189)A
 
>  <original SMILES>  (144)
C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (144)
x0072_0
 
>  <ref_pdb>  (144)
x1093_0
 
$$$$
NIC-BIO-7d400292-3
  THINK    52020    3D                        NIC-BIO-7D400292-3(1)
 
 43 44                        999 V2000
    5.2416   -0.2987   20.1966 C      0  0  0         999     1
    5.6853   -1.2890   21.2259 C      0  0  0         999     2
    5.7279   -2.4649   20.9537 O      0  0  0           1  1335
    6.0402   -0.8667   22.4632 N      0  0  0         999     4
    6.4626   -1.8228   23.4389 C      0  2  0         999     5
    7.1252   -3.0009   22.7372 C      0  0  0         999     6
    7.5676   -4.0081   23.7523 C      0  0  0         999     7
    6.8593   -4.1478   24.9594 C      0  0  0         999     8
    7.2755   -5.0941   25.9144 C      0  0  0         999     9
    8.3988   -5.9004   25.6632 C      0  0  0         999    10
    8.8148   -6.8462   26.6182 O      0  0  0           1   331
    9.1081   -5.7613   24.4552 C      0  0  0         999    12
   10.2119   -6.5521   24.2082 F      0  0  0         999    13
    8.6921   -4.8157   23.5001 C      0  0  0         999    14
    7.4307   -1.1769   24.3796 C      0  0  0         999    15
    7.0184   -0.6319   25.3771 O      0  0  0           1  1823
    8.7588   -1.2019   24.1158 N      0  0  0         999    17
    9.6787   -0.5822   25.0182 C      0  0  0         999    18
   10.8715   -0.0891   24.2608 C      0  0  0         999    19
   11.9839   -0.9279   24.0781 C      0  0  0         999    20
   13.1061   -0.4651   23.3671 C      0  0  0         999    21
   13.1157    0.8371   22.8383 C      0  0  0         999    22
   12.0017    1.6779   23.0209 C      0  0  0         999    23
   12.0132    3.3301   22.3514 Cl     0  0  0         999    24
   10.8792    1.2140   23.7309 C      0  0  0         999    25
    5.2667    0.6966   20.6147 H      0  0  0         999    26
    4.2338   -0.5312   19.8859 H      0  0  0         999    27
    5.9009   -0.3469   19.3428 H      0  0  0         999    28
    6.0073    0.0771   22.6859 H      0  0  0         999    29
    5.6037   -2.1726   23.9925 H      0  0  0         999    30
    6.4191   -3.4589   22.0614 H      0  0  0         999    31
    7.9822   -2.6524   22.1798 H      0  0  0         999    32
    6.0204   -3.5456   25.1479 H      0  0  0         999    33
    6.7461   -5.1972   26.8151 H      0  0  0         999    34
    9.5883   -7.2870   26.2590 H      0  0  0         999    35
    9.2208   -4.7130   22.5982 H      0  0  0         999    36
    9.0858   -1.6391   23.3146 H      0  0  0         999    37
    9.1942    0.2505   25.5067 H      0  0  0         999    38
    9.9941   -1.3007   25.7595 H      0  0  0         999    39
   11.9779   -1.9002   24.4723 H      0  0  0         999    40
   13.9360   -1.0924   23.2316 H      0  0  0         999    41
   13.9527    1.1821   22.3074 H      0  0  0         999    42
   10.0482    1.8413   23.8654 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 15  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 11  1  0
 11 35  1  0
 12 14  1  0
 12 13  1  0
 14 36  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
 23 25  1  0
 23 24  1  0
 25 43  1  0
M  END
>  <Name>  (145)
NIC-BIO-7d400292-3
 
>  <G-TOT>  (145)
-42.899
 
>  <RESIDUE_1>  (145)
CYS(44)A
 
>  <RESIDUE_2>  (145)
GLY(143)A
 
>  <RESIDUE_3>  (145)
GLN(189)A
 
>  <original SMILES>  (145)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1
 
>  <ref_mols>  (145)
x0967_0
 
>  <ref_pdb>  (145)
x1093_0
 
$$$$
MED-UNK-cd1acb4a-1
  THINK    52020    3D                        MED-UNK-CD1ACB4A-1(1)
 
 64 67                        999 V2000
    4.9684   -0.0794   17.7419 C      0  0  0         999     1
    5.8286   -0.7466   18.8117 C      0  1  0         999     2
    7.1546   -0.1147   19.2228 C      0  0  0         999     3
    7.7762   -0.9151   20.2329 N      0  0  0         999     4
    8.5744   -0.3227   21.1573 C      0  0  0         999     5
    8.7565    0.8739   21.1232 O      0  0  0           1  1621
    9.2301   -1.1500   22.2197 C      0  2  0         999     7
   10.5919   -1.6286   21.7239 C      0  0  0         999     8
   11.2864   -2.4411   22.8102 C      0  0  0         999     9
   11.4858   -1.5825   24.0541 C      0  0  0         999    10
   10.1355   -1.1027   24.5807 C      0  2  0         999    11
   10.3407   -0.2893   25.7641 N      0  0  0         999    12
    9.4263   -0.2729   23.5173 C      0  0  0         999    13
    5.6907   -2.2682   18.7750 C      0  0  0         999    14
    4.9718   -1.4615   19.8556 C      0  2  0         999    15
    5.6768   -1.5569   21.1754 C      0  0  0         999    16
    6.3006   -2.5566   21.4511 O      0  0  0           1  1335
    5.6159   -0.5280   22.0562 N      0  0  0         999    18
    4.9152    0.5913   21.7428 C      0  0  0         999    19
    4.8602    1.5104   22.5269 O      0  0  0         999    20
    4.2769    0.6799   20.5480 N      0  0  0         999    21
    3.5378    1.8605   20.2173 C      0  0  0         999    22
    2.8759    1.9522   18.9785 C      0  0  0         999    23
    2.1490    3.1144   18.6510 C      0  0  0         999    24
    2.0840    4.1854   19.5625 C      0  0  0         999    25
    2.7473    4.0948   20.8024 C      0  0  0         999    26
    3.4726    2.9324   21.1308 C      0  0  0         999    27
    6.2905   -0.6229   23.3157 C      0  0  0         999    28
    7.0181   -1.7815   23.6452 C      0  0  0         999    29
    7.6579   -1.8266   24.8993 C      0  0  0         999    30
    7.5521   -0.7122   25.7599 C      0  0  0         999    31
    6.8558    0.4047   25.4417 N      0  0  0           1  1823
    6.2308    0.4451   24.2374 C      0  0  0         999    33
    4.0712   -0.6612   17.5796 H      0  0  0         999    34
    4.6960    0.9160   18.0684 H      0  0  0         999    35
    5.5277   -0.0150   16.8193 H      0  0  0         999    36
    6.9745    0.8789   19.6115 H      0  0  0         999    37
    7.8068   -0.0523   18.3609 H      0  0  0         999    38
    7.6272   -1.8755   20.2569 H      0  0  0         999    39
    8.6068   -2.0047   22.4496 H      0  0  0         999    40
   10.4580   -2.2462   20.8464 H      0  0  0         999    41
   11.2029   -0.7720   21.4706 H      0  0  0         999    42
   12.2491   -2.7771   22.4460 H      0  0  0         999    43
   10.6771   -3.3000   23.0601 H      0  0  0         999    44
   11.9805   -2.1668   24.8157 H      0  0  0         999    45
   12.0981   -0.7249   23.8048 H      0  0  0         999    46
    9.5246   -1.9597   24.8339 H      0  0  0         999    47
    9.4599    0.0305   26.1195 H      0  0  0         999    48
   10.8014   -0.8370   26.4652 H      0  0  0         999    49
    8.4594    0.0400   23.8908 H      0  0  0         999    50
   10.0219    0.5983   23.2803 H      0  0  0         999    51
    6.5732   -2.7574   19.1642 H      0  0  0         999    52
    5.1198   -2.7378   17.9849 H      0  0  0         999    53
    3.8946   -1.3629   19.8245 H      0  0  0         999    54
    4.3213   -0.0588   19.9187 H      0  0  0         999    55
    2.9230    1.1535   18.2968 H      0  0  0         999    56
    1.6549    3.1817   17.7260 H      0  0  0         999    57
    1.5421    5.0524   19.3176 H      0  0  0         999    58
    2.6997    4.8942   21.4836 H      0  0  0         999    59
    3.9662    2.8634   22.0566 H      0  0  0         999    60
    7.0827   -2.5882   22.9749 H      0  0  0         999    61
    8.2044   -2.6765   25.1908 H      0  0  0         999    62
    8.0369   -0.7517   26.6921 H      0  0  0         999    63
    5.6813    1.3039   23.9805 H      0  0  0         999    64
  1  2  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2  3  1  0
  2 14  1  0
  2 15  1  0
  3  4  1  0
  3 37  1  0
  3 38  1  0
  4  5  1  0
  4 39  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 13  1  0
  7 40  1  0
  8  9  1  0
  8 41  1  0
  8 42  1  0
  9 10  1  0
  9 43  1  0
  9 44  1  0
 10 11  1  0
 10 45  1  0
 10 46  1  0
 11 12  1  0
 11 13  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 15  1  0
 14 52  1  0
 14 53  1  0
 15 16  1  0
 15 54  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 28  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 55  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 56  1  0
 24 25  1  0
 24 57  1  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 26 59  1  0
 27 60  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 30 62  1  0
 31 32  2  0
 31 63  1  0
 32 33  1  0
 33 64  1  0
M  END
>  <Name>  (146)
MED-UNK-cd1acb4a-1
 
>  <G-TOT>  (146)
-42.889
 
>  <RESIDUE_1>  (146)
GLY(143)A
 
>  <RESIDUE_2>  (146)
GLU(166)A
 
>  <RESIDUE_3>  (146)
GLN(189)A
 
>  <original SMILES>  (146)
C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1
 
>  <ref_mols>  (146)
x0434_0
 
>  <ref_pdb>  (146)
x1093_0
 
$$$$
SAM-UNI-7fd13e32-1
  THINK    52020    3D                        SAM-UNI-7FD13E32-1(1)
 
 47 48                        999 V2000
    5.4279   -6.8704   21.2509 C      0  0  0         999     1
    6.5820   -5.9173   21.2955 C      0  0  0         999     2
    7.4171   -5.9381   20.4222 O      0  0  0           1   312
    6.6897   -5.0310   22.3154 N      0  0  0           1  1309
    7.7961   -4.1249   22.3484 C      0  0  0         999     5
    7.4393   -2.8397   21.6117 C      0  0  0         999     6
    8.6111   -1.9099   21.6572 C      0  0  0         999     7
    9.9536   -2.2846   21.7143 C      0  0  0         999     8
   10.7112   -1.1119   21.7466 N      0  0  0         999     9
    9.8618   -0.0010   21.7015 C      0  0  0         999    10
   10.2266    1.4582   21.6589 C      0  1  0         999    11
   11.3236    1.7256   22.6816 C      0  0  0         999    12
   11.7108    3.1983   22.6548 C      0  0  0         999    13
   10.5590    4.0208   22.9767 N      0  0  0           1  1624
   10.9817    5.6078   22.9634 S      0  0  0         999    15
    9.8374    6.3997   23.2961 O      0  0  0         999    16
   11.4580    5.9699   21.6633 O      0  0  0         999    17
   12.2838    5.8984   24.1961 C      0  0  0         999    18
    9.0338    2.3959   21.9413 C      0  0  0         999    19
    7.6952    1.9096   21.3530 C      0  1  0         999    20
    6.6729    2.6918   21.8532 F      0  0  0         999    21
    7.3821    0.4283   21.6441 C      0  0  0         999    22
    8.5977   -0.4579   21.6507 C      0  0  0         999    23
    4.7885   -6.7069   22.1065 H      0  0  0         999    24
    4.8630   -6.7069   20.3444 H      0  0  0         999    25
    5.7985   -7.8847   21.2664 H      0  0  0         999    26
    6.0210   -5.0111   23.0185 H      0  0  0         999    27
    8.0396   -3.8940   23.3754 H      0  0  0         999    28
    8.6503   -4.5851   21.8727 H      0  0  0         999    29
    6.5912   -2.3731   22.0921 H      0  0  0         999    30
    7.1950   -3.0659   20.5836 H      0  0  0         999    31
   10.3270   -3.2669   21.7306 H      0  0  0         999    32
   11.6800   -1.0739   21.7929 H      0  0  0         999    33
   10.6136    1.6838   20.6758 H      0  0  0         999    34
   12.1892    1.1227   22.4459 H      0  0  0         999    35
   10.9654    1.4674   23.6681 H      0  0  0         999    36
   12.4930    3.3766   23.3797 H      0  0  0         999    37
   12.0714    3.4564   21.6687 H      0  0  0         999    38
   10.2199    3.7739   23.8851 H      0  0  0         999    39
   12.5682    6.9405   24.1946 H      0  0  0         999    40
   11.9159    5.6289   25.1755 H      0  0  0         999    41
   13.1455    5.2914   23.9569 H      0  0  0         999    42
    9.2549    3.3762   21.5444 H      0  0  0         999    43
    8.9195    2.4834   23.0127 H      0  0  0         999    44
    7.7288    2.0429   20.2811 H      0  0  0         999    45
    6.6853    0.0638   20.9037 H      0  0  0         999    46
    6.9112    0.3649   22.6148 H      0  0  0         999    47
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 19  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 20 22  1  0
 20 45  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
M  END
>  <Name>  (147)
SAM-UNI-7fd13e32-1
 
>  <G-TOT>  (147)
-42.884
 
>  <RESIDUE_1>  (147)
HIS(41)A
 
>  <RESIDUE_2>  (147)
ASN(142)A
 
>  <RESIDUE_3>  (147)
GLU(166)A
 
>  <original SMILES>  (147)
CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O
 
>  <ref_mols>  (147)
x0072_0,x0104_0
 
>  <ref_pdb>  (147)
x1093_0
 
$$$$
PAU-UNI-589039f7-1
  THINK    52020    3D                        PAU-UNI-589039F7-1(49)
 
 46 49                        999 V2000
    6.0892    5.8901   25.2950 C      0  0  0         999     1
    6.6986    4.6736   24.6708 C      0  0  0         999     2
    6.6670    3.4433   25.3506 C      0  0  0         999     3
    7.2406    2.2998   24.7648 C      0  0  0         999     4
    7.1731    1.0244   25.5622 O      0  0  0           1  1823
    7.6193   -0.2508   24.8074 C      0  2  0         999     6
    8.3669    0.0007   23.4824 C      0  0  0         999     7
    8.4167    1.2045   22.9150 C      0  0  0         999     8
    8.9685    1.3270   21.8475 O      0  0  0           1  1621
    7.8233    2.3826   23.5463 C      0  0  0         999    10
    7.8781    3.6172   22.8174 C      0  0  0         999    11
    7.3037    4.7604   23.4028 C      0  0  0         999    12
    7.3422    6.3195   22.5385 Cl     0  0  0         999    13
    8.6587   -1.3927   22.8770 C      0  2  0         999    14
   10.1215   -1.5155   22.5833 C      0  0  0         999    15
   10.9924   -2.0361   23.5565 C      0  0  0         999    16
   12.3676   -2.1511   23.2821 C      0  0  0         999    17
   12.8728   -1.7453   22.0343 C      0  0  0         999    18
   14.2217   -1.8583   21.7656 F      0  0  0         999    19
   12.0015   -1.2239   21.0594 C      0  0  0         999    20
   10.6262   -1.1099   21.3334 C      0  0  0         999    21
    8.2700   -2.4016   23.8796 N      0  0  0         999    22
    8.3143   -3.8156   23.6712 C      0  0  0         999    23
    8.0735   -4.1136   22.1972 C      0  0  0         999    24
    8.1190   -5.6165   21.9555 C      0  0  0         999    25
    7.8907   -5.8923   20.5947 O      0  0  0           1   312
    7.8292   -1.7502   25.1270 C      0  0  0         999    27
    7.6632   -2.2860   26.1968 O      0  0  0         999    28
    6.2069    6.7356   24.6335 H      0  0  0         999    29
    6.5826    6.0973   26.2331 H      0  0  0         999    30
    5.0382    5.7155   25.4722 H      0  0  0         999    31
    6.2152    3.3777   26.2961 H      0  0  0         999    32
    6.6614   -0.4028   24.3321 H      0  0  0         999    33
    8.3344    3.6662   21.8730 H      0  0  0         999    34
    8.0863   -1.5306   21.9716 H      0  0  0         999    35
   10.6163   -2.3395   24.4887 H      0  0  0         999    36
   13.0170   -2.5401   24.0097 H      0  0  0         999    37
   12.3781   -0.9199   20.1275 H      0  0  0         999    38
    9.9763   -0.7223   20.6055 H      0  0  0         999    39
    7.5461   -4.2902   24.2638 H      0  0  0         999    40
    9.2825   -4.1943   23.9635 H      0  0  0         999    41
    7.1046   -3.7336   21.9087 H      0  0  0         999    42
    8.8377   -3.6323   21.6050 H      0  0  0         999    43
    7.3577   -6.0982   22.5511 H      0  0  0         999    44
    9.0894   -5.9958   22.2398 H      0  0  0         999    45
    7.9271   -6.8451   20.4834 H      0  0  0         999    46
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  3 32  1  0
  4 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 27  1  0
  6 33  1  0
  7  8  2  0
  7 14  1  0
  8 10  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 14 15  1  0
 14 22  1  0
 14 35  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 18 20  2  0
 18 19  1  0
 20 21  1  0
 20 38  1  0
 21 39  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 40  1  0
 23 41  1  0
 24 25  1  0
 24 42  1  0
 24 43  1  0
 25 26  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 28  2  0
M  END
>  <Name>  (148)
PAU-UNI-589039f7-1
 
>  <G-TOT>  (148)
-42.864
 
>  <RESIDUE_1>  (148)
HIS(41)A
 
>  <RESIDUE_2>  (148)
GLU(166)A
 
>  <RESIDUE_3>  (148)
GLN(189)A
 
>  <original SMILES>  (148)
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O
 
>  <ref_mols>  (148)
x0072_0
 
>  <ref_pdb>  (148)
x1093_0
 
$$$$
PET-SGC-83d43576-1
  THINK    52020    3D                        PET-SGC-83D43576-1(21)
 
 39 40                        999 V2000
   12.3558   -1.9529   21.8480 C      0  0  0         999     1
   12.4393   -0.4900   22.1556 C      0  0  0         999     2
   13.5594    0.0487   22.8124 C      0  0  0         999     3
   13.5973    1.4345   23.0691 C      0  0  0         999     4
   12.5996    2.2786   22.7192 N      0  0  0         999  1344
   11.5153    1.7582   22.0959 C      0  0  0         999     6
   11.4010    0.3851   21.7970 C      0  0  0         999     7
   10.2364   -0.1129   21.1334 N      0  0  0         999     8
    9.2389    0.7366   20.7870 C      0  0  0         999     9
    9.3336    1.9141   21.0390 O      0  0  0           1  1621
    8.0195    0.2152   20.0922 C      0  0  0         999    11
    6.9625   -0.1581   21.1237 C      0  0  0         999    12
    7.4981   -1.2065   22.0485 C      0  0  0         999    13
    7.3158   -2.5680   21.7485 C      0  0  0         999    14
    7.8177   -3.5542   22.6173 C      0  0  0         999    15
    7.5811   -5.3113   22.2279 S      0  0  0         999    16
    6.1699   -5.8255   22.8940 N      0  0  0           1  1309
    7.5145   -5.4713   20.8084 O      0  0  0           1   312
    8.6711   -6.0750   22.7515 O      0  0  0         999   312
    8.5026   -3.1795   23.7867 C      0  0  0         999    20
    8.6857   -1.8169   24.0881 C      0  0  0         999    21
    8.1846   -0.8306   23.2188 C      0  0  0         999    22
    8.4400    1.0516   23.6337 Br     0  0  0         999    23
   11.4240   -2.1643   21.3447 H      0  0  0         999    24
   12.4024   -2.5163   22.7683 H      0  0  0         999    25
   13.1811   -2.2348   21.2108 H      0  0  0         999    26
   14.3546   -0.5707   23.1068 H      0  0  0         999    27
   14.4399    1.8301   23.5546 H      0  0  0         999    28
   10.7308    2.4017   21.8253 H      0  0  0         999    29
   10.1606   -1.0586   20.9311 H      0  0  0         999    30
    7.6269    0.9778   19.4363 H      0  0  0         999    31
    8.2812   -0.6582   19.5131 H      0  0  0         999    32
    6.0878   -0.5400   20.6177 H      0  0  0         999    33
    6.6928    0.7185   21.6937 H      0  0  0         999    34
    6.8042   -2.8489   20.8753 H      0  0  0         999    35
    6.0266   -6.7932   22.6873 H      0  0  0         999    36
    5.4122   -5.2905   22.5196 H      0  0  0         999    37
    8.8772   -3.9162   24.4349 H      0  0  0         999    38
    9.1965   -1.5363   24.9616 H      0  0  0         999    39
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  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 22  2  0
 14 15  2  0
 14 35  1  0
 15 20  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 17 36  1  0
 17 37  1  0
 20 21  2  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 22 23  1  0
M  END
>  <Name>  (149)
PET-SGC-83d43576-1
 
>  <G-TOT>  (149)
-42.8
 
>  <RESIDUE_1>  (149)
HIS(41)A
 
>  <RESIDUE_2>  (149)
ASN(142)A
 
>  <RESIDUE_3>  (149)
GLU(166)A
 
>  <original SMILES>  (149)
Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br
 
>  <ref_mols>  (149)
x0107_0,x0946_0
 
>  <ref_pdb>  (149)
x1093_0
 
$$$$
KTA-UNK-96ef4e68-1
  THINK    52020    3D                        KTA-UNK-96EF4E68-1(86)
 
 35 37                        999 V2000
    5.6505   -0.6733   16.7338 O      0  0  0           1  1344
    6.2210   -0.6553   18.0198 C      0  0  0         999     2
    5.9738   -1.7116   18.9141 C      0  0  0         999     3
    6.5433   -1.6935   20.2005 C      0  0  0         999     4
    6.2949   -2.7515   21.0942 O      0  0  0           1  1335
    7.3604   -0.6190   20.5937 C      0  0  0         999     6
    7.9634   -0.7114   21.9687 C      0  0  0         999     7
    8.5598    0.6213   22.4657 C      0  2  0         999     8
    9.4905    0.3540   23.4865 O      0  0  0         999     9
    9.2467    1.4535   21.3660 C      0  1  0         999    10
    9.5606    2.8130   21.9083 C      0  0  0         999    11
    8.6185    3.8503   21.7932 C      0  0  0         999    12
    8.9128    5.1288   22.3015 C      0  0  0         999    13
   10.1492    5.3710   22.9254 C      0  0  0         999    14
   10.4429    6.6498   23.4336 O      0  0  0         999  1822
   11.0931    4.3331   23.0411 C      0  0  0         999    16
   12.3312    4.5745   23.6643 O      0  0  0           3  1822
   10.7985    3.0543   22.5337 C      0  0  0         999    18
    8.4130    1.6069   20.0786 O      0  0  0         999    19
    7.5975    0.3923   19.7386 C      0  0  0         999    20
    7.0398    0.4205   18.4122 C      0  0  0         999    21
    5.9380    0.1264   16.2873 H      0  0  0         999    22
    5.3638   -2.5147   18.6216 H      0  0  0         999    23
    6.7675   -2.5513   21.9055 H      0  0  0         999    24
    8.7373   -1.4646   21.9647 H      0  0  0         999    25
    7.1921   -1.0186   22.6595 H      0  0  0         999    26
    7.7596    1.2128   22.8856 H      0  0  0         999    27
    9.8473    1.1958   23.7792 H      0  0  0         999    28
   10.1776    0.9698   21.1092 H      0  0  0         999    29
    7.6948    3.6707   21.3275 H      0  0  0         999    30
    8.2084    5.9027   22.2149 H      0  0  0         999    31
   11.3233    6.6059   23.8139 H      0  0  0         999    32
   12.8232    3.7504   23.6414 H      0  0  0         999    33
   11.5021    2.2798   22.6213 H      0  0  0         999    34
    7.2372    1.2179   17.7582 H      0  0  0         999    35
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  3 23  1  0
  4  6  1  0
  4  5  1  0
  5 24  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  7 25  1  0
  7 26  1  0
  8  9  1  0
  8 10  1  0
  8 27  1  0
  9 28  1  0
 10 11  1  0
 10 19  1  0
 10 29  1  0
 11 12  1  0
 11 18  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 31  1  0
 14 16  2  0
 14 15  1  0
 15 32  1  0
 16 18  1  0
 16 17  1  0
 17 33  1  0
 18 34  1  0
 19 20  1  0
 20 21  1  0
 21 35  1  0
M  END
>  <Name>  (150)
KTA-UNK-96ef4e68-1
 
>  <G-TOT>  (150)
-42.77
 
>  <RESIDUE_1>  (150)
GLY(143)A
 
>  <RESIDUE_2>  (150)
SER(144)A
 
>  <RESIDUE_3>  (150)
GLN(189)A
 
>  <original SMILES>  (150)
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
 
>  <ref_mols>  (150)
x0072_0
 
>  <ref_pdb>  (150)
x1093_0
 
$$$$
AAR-POS-fca48359-15
  THINK    52020    3D                        AAR-POS-FCA48359-15(86)
 
 35 37                        999 V2000
    5.6505   -0.6733   16.7338 O      0  0  0           1  1344
    6.2210   -0.6553   18.0198 C      0  0  0         999     2
    5.9738   -1.7116   18.9141 C      0  0  0         999     3
    6.5433   -1.6935   20.2005 C      0  0  0         999     4
    6.2949   -2.7515   21.0942 O      0  0  0           1  1335
    7.3604   -0.6190   20.5937 C      0  0  0         999     6
    7.9634   -0.7114   21.9687 C      0  0  0         999     7
    8.5598    0.6213   22.4657 C      0  2  0         999     8
    9.4905    0.3540   23.4865 O      0  0  0         999     9
    9.2467    1.4535   21.3660 C      0  1  0         999    10
    9.5606    2.8130   21.9083 C      0  0  0         999    11
    8.6185    3.8503   21.7932 C      0  0  0         999    12
    8.9128    5.1288   22.3015 C      0  0  0         999    13
   10.1492    5.3710   22.9254 C      0  0  0         999    14
   10.4429    6.6498   23.4336 O      0  0  0         999  1822
   11.0931    4.3331   23.0411 C      0  0  0         999    16
   12.3312    4.5745   23.6643 O      0  0  0           3  1822
   10.7985    3.0543   22.5337 C      0  0  0         999    18
    8.4130    1.6069   20.0786 O      0  0  0         999    19
    7.5975    0.3923   19.7386 C      0  0  0         999    20
    7.0398    0.4205   18.4122 C      0  0  0         999    21
    5.9380    0.1264   16.2873 H      0  0  0         999    22
    5.3638   -2.5147   18.6216 H      0  0  0         999    23
    6.7675   -2.5513   21.9055 H      0  0  0         999    24
    8.7373   -1.4646   21.9647 H      0  0  0         999    25
    7.1921   -1.0186   22.6595 H      0  0  0         999    26
    7.7596    1.2128   22.8856 H      0  0  0         999    27
    9.8473    1.1958   23.7792 H      0  0  0         999    28
   10.1776    0.9698   21.1092 H      0  0  0         999    29
    7.6948    3.6707   21.3275 H      0  0  0         999    30
    8.2084    5.9027   22.2149 H      0  0  0         999    31
   11.3233    6.6059   23.8139 H      0  0  0         999    32
   12.8232    3.7504   23.6414 H      0  0  0         999    33
   11.5021    2.2798   22.6213 H      0  0  0         999    34
    7.2372    1.2179   17.7582 H      0  0  0         999    35
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  3 23  1  0
  4  6  1  0
  4  5  1  0
  5 24  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  7 25  1  0
  7 26  1  0
  8  9  1  0
  8 10  1  0
  8 27  1  0
  9 28  1  0
 10 11  1  0
 10 19  1  0
 10 29  1  0
 11 12  1  0
 11 18  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 31  1  0
 14 16  2  0
 14 15  1  0
 15 32  1  0
 16 18  1  0
 16 17  1  0
 17 33  1  0
 18 34  1  0
 19 20  1  0
 20 21  1  0
 21 35  1  0
M  END
>  <Name>  (151)
AAR-POS-fca48359-15
 
>  <G-TOT>  (151)
-42.77
 
>  <RESIDUE_1>  (151)
GLY(143)A
 
>  <RESIDUE_2>  (151)
SER(144)A
 
>  <RESIDUE_3>  (151)
GLN(189)A
 
>  <original SMILES>  (151)
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
 
>  <ref_mols>  (151)
x0072_0
 
>  <ref_pdb>  (151)
x1093_0
 
$$$$
KIM-UNI-60f168f5-5
  THINK    52020    3D                        KIM-UNI-60F168F5-5(1)
 
 37 38                        999 V2000
    3.9601    1.8844   20.0424 C      0  0  0         999     1
    4.7731    1.1447   19.0260 C      0  0  0         999     2
    4.8292    1.5774   17.6894 C      0  0  0         999     3
    5.6187    0.8546   16.7719 C      0  0  0         999     4
    6.3255   -0.2475   17.1125 N      0  0  0           1  1344
    6.2633   -0.6709   18.3978 C      0  0  0         999     6
    5.5025   -0.0023   19.3788 C      0  0  0         999     7
    5.4740   -0.4886   20.7232 N      0  0  0         999     8
    4.6938    0.1383   21.8712 C      0  0  0         999     9
    3.4972    0.3037   21.8868 O      0  0  0         999    10
    5.6441    0.5260   22.9963 C      0  0  0         999    11
    6.3736   -0.7080   23.5105 C      0  0  0         999    12
    7.1757   -1.3460   22.3840 N      0  0  0         999    13
    8.5937   -1.5309   22.3894 C      0  0  0         999    14
    9.1118   -1.4756   20.9584 C      0  0  0         999    15
    8.7845   -0.1493   20.3462 C      0  0  0         999    16
    8.7089    0.8639   21.0745 N      0  0  0           1  1621
    8.5716   -0.0477   19.0119 N      0  0  0         999    18
    6.2453   -1.7581   21.2508 C      0  0  0         999    19
    6.1185   -2.8809   20.8236 O      0  0  0           1  1335
    4.0481    1.3959   21.0015 H      0  0  0         999    21
    2.9242    1.8914   19.7371 H      0  0  0         999    22
    4.3193    2.8998   20.1211 H      0  0  0         999    23
    4.2921    2.4248   17.3797 H      0  0  0         999    24
    5.6601    1.1875   15.7770 H      0  0  0         999    25
    6.8016   -1.5291   18.6738 H      0  0  0         999    26
    5.0809    0.9713   23.8032 H      0  0  0         999    27
    6.3649    1.2400   22.6262 H      0  0  0         999    28
    7.0424   -0.4220   24.3088 H      0  0  0         999    29
    5.6530   -1.4201   23.8847 H      0  0  0         999    30
    8.8288   -2.4931   22.8198 H      0  0  0         999    31
    9.0583   -0.7499   22.9731 H      0  0  0         999    32
   10.1828   -1.6149   20.9596 H      0  0  0         999    33
    8.6491   -2.2612   20.3793 H      0  0  0         999    34
    8.4973    1.7266   20.6848 H      0  0  0         999    35
    8.3597    0.8134   18.6187 H      0  0  0         999    36
    8.6311   -0.8360   18.4499 H      0  0  0         999    37
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 15 34  1  0
 16 17  2  0
 16 18  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 20  2  0
M  END
>  <Name>  (152)
KIM-UNI-60f168f5-5
 
>  <G-TOT>  (152)
-42.75
 
>  <RESIDUE_1>  (152)
GLY(143)A
 
>  <RESIDUE_2>  (152)
SER(144)A
 
>  <RESIDUE_3>  (152)
GLU(166)A
 
>  <original SMILES>  (152)
Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O
 
>  <ref_mols>  (152)
x0107_0,x0991_0
 
>  <ref_pdb>  (152)
x1093_0
 
$$$$
CHA-KIN-ceadbd93-5
  THINK    52020    3D                        CHA-KIN-CEADBD93-5(7)
 
 39 40                        999 V2000
    9.2109   -3.4132   22.1894 N      0  0  0         999     1
    9.5493   -2.2581   22.5265 C      0  0  0         999     2
    9.9547   -0.8747   22.9303 C      0  0  0         999     3
    8.7575    0.0603   22.8202 C      0  0  0         999     4
    8.2590    0.0897   21.4090 C      0  0  0         999     5
    8.6976    0.9109   20.6393 O      0  0  0           1  1621
    7.3222   -0.7987   20.9976 N      0  0  0         999     7
    6.8495   -0.7662   19.6484 C      0  0  0         999     8
    7.3525    0.1829   18.7355 C      0  0  0         999     9
    6.9374    0.2648   17.4505 N      0  0  0           1  1344
    5.9910   -0.6089   17.0310 C      0  0  0         999    11
    5.4403   -1.5924   17.8781 C      0  0  0         999    12
    5.8751   -1.6804   19.2105 C      0  0  0         999    13
    5.3182   -2.7163   20.1365 C      0  0  0         999    14
    6.2886   -3.0636   21.0943 O      0  0  0           1  1335
   10.4569   -0.8933   24.3680 C      0  0  0         999    16
   10.9072    0.5018   24.7804 C      0  0  0         999    17
   12.0320    0.9766   23.8700 C      0  0  0         999    18
   11.5503    1.0195   22.4260 C      0  0  0         999    19
   11.1084   -0.3689   21.9828 C      0  0  0         999    20
    7.9695   -0.2887   23.4711 H      0  0  0         999    21
    9.0523    1.0560   23.1167 H      0  0  0         999    22
    6.9722   -1.4569   21.6184 H      0  0  0         999    23
    8.0841    0.8583   19.0687 H      0  0  0         999    24
    5.6549   -0.5516   16.0378 H      0  0  0         999    25
    4.7102   -2.2542   17.5153 H      0  0  0         999    26
    4.4468   -2.3195   20.6364 H      0  0  0         999    27
    5.0405   -3.5933   19.5707 H      0  0  0         999    28
    5.9013   -3.7269   21.6700 H      0  0  0         999    29
    9.6615   -1.2206   25.0211 H      0  0  0         999    30
   11.2896   -1.5765   24.4476 H      0  0  0         999    31
   11.2589    0.4774   25.8013 H      0  0  0         999    32
   10.0734    1.1841   24.7052 H      0  0  0         999    33
   12.3447    1.9650   24.1728 H      0  0  0         999    34
   12.8676    0.2968   23.9488 H      0  0  0         999    35
   12.3545    1.3594   21.7901 H      0  0  0         999    36
   10.7177    1.7028   22.3463 H      0  0  0         999    37
   10.7447   -0.3230   20.9669 H      0  0  0         999    38
   11.9453   -1.0493   22.0369 H      0  0  0         999    39
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  3 20  1  0
  4  5  1  0
  4 21  1  0
  4 22  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 23  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
  9 24  1  0
 10 11  1  0
 11 12  2  0
 11 25  1  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 14 15  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  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
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END
>  <Name>  (153)
CHA-KIN-ceadbd93-5
 
>  <G-TOT>  (153)
-42.682
 
>  <RESIDUE_1>  (153)
GLY(143)A
 
>  <RESIDUE_2>  (153)
SER(144)A
 
>  <RESIDUE_3>  (153)
GLU(166)A
 
>  <original SMILES>  (153)
N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1
 
>  <ref_mols>  (153)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (153)
x1093_0
 
$$$$
MED-UNK-28939ac5-10
  THINK    52020    3D                        MED-UNK-28939AC5-10(3)
 
 41 44                        999 V2000
    6.2365   -4.4256   21.1142 N      0  0  0           1  1309
    6.6667   -5.2141   22.1286 C      0  0  0         999     2
    6.0056   -6.1597   22.4868 O      0  0  0         999     3
    7.9673   -4.9049   22.8023 C      0  1  0         999     4
    8.5980   -6.2087   23.3335 C      0  0  0         999     5
    9.0202   -5.9677   24.7983 C      0  1  0         999     6
    8.3894   -6.9097   25.6316 O      0  0  0           1   331
    8.5623   -4.5454   25.1865 C      0  0  0         999     8
    7.7148   -3.9965   24.0225 C      0  2  0         999     9
    8.1448   -2.5983   23.7047 C      0  0  0         999    10
    7.3135   -1.6268   23.2004 C      0  0  0         999    11
    8.1209   -0.1739   22.9605 S      0  0  0         999    12
    9.5886   -0.7750   23.5116 C      0  0  0         999    13
   10.8497    0.0285   23.5832 C      0  0  0         999    14
   12.0341   -0.5632   24.0560 C      0  0  0         999    15
   13.2198    0.1912   24.1248 C      0  0  0         999    16
   13.2219    1.5378   23.7207 C      0  0  0         999    17
   12.0364    2.1312   23.2471 C      0  0  0         999    18
   11.7315    3.4531   22.7710 C      0  0  0         999    19
   10.3818    3.4841   22.4226 C      0  0  0         999    20
    9.8569    2.2152   22.6797 N      0  0  0           1  1624
   10.8617    1.3818   23.1786 C      0  0  0         999    22
    9.4935   -2.0939   23.8893 C      0  0  0         999    23
    5.3948   -4.6195   20.6726 H      0  0  0         999    24
    6.7701   -3.6673   20.8295 H      0  0  0         999    25
    8.6398   -4.4205   22.1099 H      0  0  0         999    26
    9.4678   -6.4560   22.7429 H      0  0  0         999    27
    7.8786   -7.0128   23.2848 H      0  0  0         999    28
   10.0930   -6.0498   24.8926 H      0  0  0         999    29
    8.6718   -6.7332   26.5320 H      0  0  0         999    30
    7.9603   -4.5912   26.0820 H      0  0  0         999    31
    9.4214   -3.9116   25.3500 H      0  0  0         999    32
    6.6676   -4.0119   24.2864 H      0  0  0         999    33
    6.2954   -1.7752   22.9903 H      0  0  0         999    34
   12.0339   -1.5688   24.3581 H      0  0  0         999    35
   14.1038   -0.2519   24.4781 H      0  0  0         999    36
   14.1069    2.1005   23.7721 H      0  0  0         999    37
   12.4065    4.2542   22.6984 H      0  0  0         999    38
    9.8571    4.3084   22.0383 H      0  0  0         999    39
    8.9346    1.9524   22.5339 H      0  0  0         999    40
   10.2931   -2.6627   24.2630 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  6 29  1  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 23  2  0
 14 15  1  0
 14 22  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 22  1  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 23 41  1  0
M  END
>  <Name>  (154)
MED-UNK-28939ac5-10
 
>  <G-TOT>  (154)
-42.675
 
>  <RESIDUE_1>  (154)
CYS(44)A
 
>  <RESIDUE_2>  (154)
ASN(142)A
 
>  <RESIDUE_3>  (154)
GLU(166)A
 
>  <original SMILES>  (154)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1
 
>  <ref_mols>  (154)
x0874_0
 
>  <ref_pdb>  (154)
x1093_0
 
$$$$
TAM-UNI-c140e31a-13
  THINK    52020    3D                        TAM-UNI-C140E31A-13(18)
 
 42 44                        999 V2000
    6.1443   -5.8436   22.6603 N      0  0  0           1  1309
    7.5409   -5.3911   21.9227 S      0  0  0         999     2
    8.6414   -6.0394   22.5659 O      0  0  0         999     3
    7.5012   -5.7592   20.5415 O      0  0  0           1   312
    7.7389   -3.5934   22.0750 C      0  0  0         999     5
    6.6055   -2.7646   22.1483 C      0  0  0         999     6
    6.7584   -1.3708   22.2658 C      0  0  0         999     7
    8.0446   -0.8050   22.3101 C      0  0  0         999     8
    8.1081    0.6876   22.4858 C      0  0  0         999     9
    9.5019    1.2793   22.1926 N      0  0  0         999    10
    9.6115    2.5720   22.8402 C      0  0  0         999    11
   10.9630    3.1613   22.5810 C      0  0  0         999    12
   11.9090    2.4297   22.4098 O      0  0  0         999  1621
   11.1243    4.5060   22.5391 N      0  0  0           1  1822
   12.4175    5.0636   22.2912 C      0  0  0         999    15
   12.5917    6.4566   22.2544 C      0  0  0         999    16
   13.8820    6.9538   22.0001 C      0  0  0         999    17
   14.9384    6.0405   21.8071 C      0  0  0         999    18
   14.7719    4.6984   21.8474 N      0  0  0         999  1344
   13.5269    4.2188   22.0819 C      0  0  0         999    20
   10.6734    0.3887   22.6490 C      0  0  0         999    21
   10.5429   -1.0885   22.2284 C      0  0  0         999    22
    9.1298   -1.5974   22.2400 C      0  0  0         999    23
    9.0272   -3.0278   22.1202 C      0  0  0         999    24
    6.0223   -6.8331   22.5840 H      0  0  0         999    25
    6.1814   -5.5875   23.6263 H      0  0  0         999    26
    5.6444   -3.1860   22.1153 H      0  0  0         999    27
    5.9111   -0.7529   22.3206 H      0  0  0         999    28
    7.8251    0.9362   23.4981 H      0  0  0         999    29
    7.3964    1.1410   21.8118 H      0  0  0         999    30
    8.8518    3.2334   22.4505 H      0  0  0         999    31
    9.4708    2.4526   23.9042 H      0  0  0         999    32
   10.3624    5.0903   22.6771 H      0  0  0         999    33
   11.7828    7.1071   22.4122 H      0  0  0         999    34
   14.0560    7.9883   21.9545 H      0  0  0         999    35
   15.9001    6.4196   21.6235 H      0  0  0         999    36
   13.3826    3.1791   22.1087 H      0  0  0         999    37
   11.5944    0.7877   22.2503 H      0  0  0         999    38
   10.7274    0.4289   23.7269 H      0  0  0         999    39
   11.1419   -1.6972   22.8896 H      0  0  0         999    40
   10.9324   -1.1916   21.2265 H      0  0  0         999    41
    9.8856   -3.6302   22.0682 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  8 23  2  0
  9 10  1  0
  9 29  1  0
  9 30  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 33  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 36  1  0
 19 20  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 24 42  1  0
M  END
>  <Name>  (155)
TAM-UNI-c140e31a-13
 
>  <G-TOT>  (155)
-42.659
 
>  <RESIDUE_1>  (155)
HIS(41)A
 
>  <RESIDUE_2>  (155)
ASN(142)A
 
>  <RESIDUE_3>  (155)
GLN(189)A
 
>  <original SMILES>  (155)
NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2
 
>  <ref_mols>  (155)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (155)
x1093_0
 
$$$$
JAN-UNI-2e92c4b1-5
  THINK    52020    3D                        JAN-UNI-2E92C4B1-5(1)
 
 32 33                        999 V2000
    9.7143   -0.6260   20.7982 C      0  0  0         999     1
    8.8899   -0.6200   19.5176 C      0  0  0         999     2
    7.8366    0.3414   19.6275 N      0  0  0         999     3
    8.0160    1.5096   20.4327 C      0  0  0         999     4
    9.1929    1.6796   21.0823 N      0  0  0           1  1621
    9.3485    2.7949   21.8322 C      0  0  0         999     6
    8.3475    3.7785   21.9682 C      0  0  0         999     7
    8.5847    4.9955   22.8073 C      0  0  0         999     8
    8.7834    6.0117   23.5078 N      0  0  0         999     9
    7.1220    3.5971   21.3032 C      0  0  0         999    10
    6.9614    2.4421   20.5206 C      0  0  0         999    11
    5.6795    2.2021   19.7847 C      0  0  0         999    12
    5.9417    1.4561   18.5930 N      0  0  0         999    13
    5.8954    0.0273   18.6323 C      0  0  0         999    14
    6.1270   -0.8123   17.5714 O      0  0  0           1  1344
    6.0068   -2.0550   17.9383 N      0  0  0         999    16
    5.6919   -2.0993   19.2522 C      0  0  0         999    17
    5.4811   -3.2674   20.0080 O      0  0  0           1  1335
    5.6084   -0.7416   19.7506 C      0  0  0         999    19
   10.5111   -1.3506   20.7212 H      0  0  0         999    20
    9.0777   -0.8810   21.6331 H      0  0  0         999    21
   10.1365    0.3557   20.9571 H      0  0  0         999    22
    8.4649   -1.6009   19.3599 H      0  0  0         999    23
    9.5249   -0.3643   18.6820 H      0  0  0         999    24
    7.0004    0.2011   19.1558 H      0  0  0         999    25
   10.2590    2.9350   22.3368 H      0  0  0         999    26
    6.3501    4.3039   21.3892 H      0  0  0         999    27
    5.0028    1.6436   20.4158 H      0  0  0         999    28
    5.2303    3.1497   19.5247 H      0  0  0         999    29
    6.1498    1.9156   17.7640 H      0  0  0         999    30
    5.6052   -4.0061   19.4078 H      0  0  0         999    31
    5.3840   -0.4177   20.7244 H      0  0  0         999    32
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  1  0
  3 25  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 27  1  0
 11 12  1  0
 12 13  1  0
 12 28  1  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 19  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 17 18  1  0
 18 31  1  0
 19 32  1  0
M  END
>  <Name>  (156)
JAN-UNI-2e92c4b1-5
 
>  <G-TOT>  (156)
-42.541
 
>  <RESIDUE_1>  (156)
GLY(143)A
 
>  <RESIDUE_2>  (156)
SER(144)A
 
>  <RESIDUE_3>  (156)
GLU(166)A
 
>  <original SMILES>  (156)
CCNc1ncc(C#N)cc1CNc1cc(O)no1
 
>  <ref_mols>  (156)
x0195_0,x0305_0,x0387_0,x0434_0
 
>  <ref_pdb>  (156)
x1093_0
 
$$$$
MUS-SCH-c2f96c06-3
  THINK    52020    3D                        MUS-SCH-C2F96C06-3(1)
 
 37 39                        999 V2000
    6.7843   -4.2030   22.3072 O      0  0  0           1  1309
    7.0309   -2.8404   22.5565 C      0  0  0         999     2
    8.4925   -2.6321   22.8046 C      0  0  0         999     3
    9.2817   -3.6455   23.3760 C      0  0  0         999     4
   10.6561   -3.4062   23.5785 C      0  0  0         999     5
   11.2587   -2.2391   23.2550 N      0  0  0         999     6
   10.4966   -1.2585   22.7141 C      0  0  0         999     7
    9.1167   -1.4185   22.4732 C      0  0  0         999     8
    8.3224   -0.3027   21.8688 C      0  0  0         999     9
    8.9558    0.8531   21.5554 N      0  0  0           1  1621
    8.2250    1.8478   21.0016 C      0  0  0         999    11
    6.8440    1.7360   20.7416 C      0  0  0         999    12
    6.1839    0.5406   21.0769 C      0  0  0         999    13
    6.9432   -0.4941   21.6470 C      0  0  0         999    14
    4.7161    0.3760   20.8336 C      0  0  0         999    15
    4.3005    1.2147   19.6322 C      0  0  0         999    16
    5.0519    0.7734   18.4149 C      0  0  0         999    17
    5.4336    1.5783   17.2846 C      0  0  0         999    18
    6.1056    0.8271   16.3792 N      0  0  0         999    19
    6.1502   -0.4065   16.8846 N      0  0  0           1  1344
    5.5318   -0.5052   18.1338 C      0  0  0         999    21
    5.3868   -1.9604   19.1540 Cl     0  0  0         999    22
    5.8421   -4.3021   22.1528 H      0  0  0         999    23
    6.7259   -2.2580   21.6995 H      0  0  0         999    24
    6.4699   -2.5256   23.4241 H      0  0  0         999    25
    8.8544   -4.5656   23.6476 H      0  0  0         999    26
   11.2400   -4.1703   24.0005 H      0  0  0         999    27
   10.9506   -0.3450   22.4648 H      0  0  0         999    28
    8.7095    2.7457   20.7536 H      0  0  0         999    29
    6.3169    2.5322   20.3048 H      0  0  0         999    30
    6.4872   -1.4036   21.9062 H      0  0  0         999    31
    4.1691    0.7025   21.7055 H      0  0  0         999    32
    4.4975   -0.6638   20.6398 H      0  0  0         999    33
    3.2408    1.0954   19.4616 H      0  0  0         999    34
    4.5167    2.2544   19.8293 H      0  0  0         999    35
    5.2218    2.6011   17.1769 H      0  0  0         999    36
    6.4785    1.1257   15.5351 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  2  3  1  0
  2 24  1  0
  2 25  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 26  1  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  9 14  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 15  1  0
 14 31  1  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 17  1  0
 16 34  1  0
 16 35  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 19 37  1  0
 20 21  2  0
 21 22  1  0
M  END
>  <Name>  (157)
MUS-SCH-c2f96c06-3
 
>  <G-TOT>  (157)
-42.531
 
>  <RESIDUE_1>  (157)
ASN(142)A
 
>  <RESIDUE_2>  (157)
SER(144)A
 
>  <RESIDUE_3>  (157)
GLU(166)A
 
>  <original SMILES>  (157)
OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1
 
>  <ref_mols>  (157)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (157)
x1093_0
 
$$$$
MED-UNK-28939ac5-13
  THINK    52020    3D                        MED-UNK-28939AC5-13(3)
 
 40 43                        999 V2000
    6.2681   -4.4356   21.1042 N      0  0  0           1  1309
    6.7018   -5.2212   22.1194 C      0  0  0         999     2
    6.0454   -6.1700   22.4777 O      0  0  0         999     3
    8.0002   -4.9047   22.7939 C      0  1  0         999     4
    8.6382   -6.2051   23.3249 C      0  0  0         999     5
    9.0583   -5.9621   24.7900 C      0  1  0         999     6
    8.4325   -6.9080   25.6227 O      0  0  0           1   331
    8.5920   -4.5427   25.1785 C      0  0  0         999     8
    7.7419   -3.9983   24.0143 C      0  2  0         999     9
    8.1640   -2.5975   23.6970 C      0  0  0         999    10
    7.3266   -1.6296   23.1958 C      0  0  0         999    11
    8.1261   -0.1724   22.9558 S      0  0  0         999    12
    9.5981   -0.7666   23.5028 C      0  0  0         999    13
   10.8552    0.0433   23.5725 C      0  0  0         999    14
   12.0528   -0.5317   24.0441 C      0  0  0         999    15
   13.2158    0.1534   24.1356 N      0  0  0         999    16
   13.2193    1.4539   23.7566 C      0  0  0         999    17
   12.0667    2.1029   23.2683 C      0  0  0         999    18
   11.8144    3.4393   22.8017 C      0  0  0         999    19
   10.4731    3.5186   22.4291 C      0  0  0         999    20
    9.9021    2.2650   22.6621 N      0  0  0           1  1624
   10.8696    1.3936   23.1698 C      0  0  0         999    22
    9.5106   -2.0864   23.8792 C      0  0  0         999    23
    5.4278   -4.6342   20.6622 H      0  0  0         999    24
    6.7980   -3.6746   20.8194 H      0  0  0         999    25
    8.6703   -4.4163   22.1019 H      0  0  0         999    26
    9.5096   -6.4472   22.7347 H      0  0  0         999    27
    7.9234   -7.0133   23.2756 H      0  0  0         999    28
   10.1314   -6.0381   24.8848 H      0  0  0         999    29
    8.7134   -6.7302   26.5233 H      0  0  0         999    30
    7.9899   -4.5922   26.0737 H      0  0  0         999    31
    9.4473   -3.9040   25.3426 H      0  0  0         999    32
    6.6947   -4.0197   24.2776 H      0  0  0         999    33
    6.3089   -1.7830   22.9879 H      0  0  0         999    34
   12.0417   -1.5396   24.3383 H      0  0  0         999    35
   14.1138    1.9991   23.8292 H      0  0  0         999    36
   12.5165    4.2184   22.7506 H      0  0  0         999    37
    9.9830    4.3639   22.0446 H      0  0  0         999    38
    8.9746    2.0344   22.4966 H      0  0  0         999    39
   10.3139   -2.6515   24.2504 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  6 29  1  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 23  2  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 22  1  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 23 40  1  0
M  END
>  <Name>  (158)
MED-UNK-28939ac5-13
 
>  <G-TOT>  (158)
-42.523
 
>  <RESIDUE_1>  (158)
CYS(44)A
 
>  <RESIDUE_2>  (158)
ASN(142)A
 
>  <RESIDUE_3>  (158)
GLU(166)A
 
>  <original SMILES>  (158)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1
 
>  <ref_mols>  (158)
x0874_0
 
>  <ref_pdb>  (158)
x1093_0
 
$$$$
KIM-UNI-60f168f5-4
  THINK    52020    3D                        KIM-UNI-60F168F5-4(87)
 
 33 34                        999 V2000
    5.4892   -2.3611   20.6159 C      0  0  0         999     1
    5.9226   -1.4602   19.5016 C      0  0  0         999     2
    5.2167   -1.4203   18.2864 C      0  0  0         999     3
    5.6565   -0.5463   17.2714 C      0  0  0         999     4
    6.7363    0.2577   17.4049 N      0  0  0           1  1344
    7.4230    0.2118   18.5716 C      0  0  0         999     6
    7.0466   -0.6295   19.6387 C      0  0  0         999     7
    7.8039   -0.6369   20.8516 N      0  0  0         999     8
    9.0374    0.2134   21.1260 C      0  0  0         999     9
    9.0681    1.4206   21.0933 O      0  0  0           1  1621
   10.2264   -0.6823   21.4476 C      0  0  0         999    11
    9.9245   -1.5268   22.6785 C      0  0  0         999    12
    8.7026   -2.3996   22.4245 N      0  0  0         999    13
    8.6920   -3.8289   22.4694 C      0  0  0         999    14
    7.6355   -4.3431   21.5418 C      0  0  0         999    15
    7.8009   -5.5486   20.9457 N      0  0  0           1   312
    6.6433   -3.6884   21.3264 O      0  0  0         999    17
    7.4938   -1.5263   22.1155 C      0  0  0         999    18
    6.4601   -1.5167   22.7406 O      0  0  0         999    19
    6.1575   -2.2448   21.4563 H      0  0  0         999    20
    5.5130   -3.3866   20.2780 H      0  0  0         999    21
    4.4843   -2.1042   20.9166 H      0  0  0         999    22
    4.3759   -2.0313   18.1373 H      0  0  0         999    23
    5.1204   -0.5181   16.3690 H      0  0  0         999    24
    8.2672    0.8256   18.6856 H      0  0  0         999    25
   11.0952   -0.0696   21.6380 H      0  0  0         999    26
   10.4232   -1.3316   20.6073 H      0  0  0         999    27
   10.7744   -2.1557   22.8986 H      0  0  0         999    28
    9.7321   -0.8775   23.5199 H      0  0  0         999    29
    9.6559   -4.2052   22.1600 H      0  0  0         999    30
    8.4811   -4.1579   23.4762 H      0  0  0         999    31
    7.1212   -5.8891   20.3433 H      0  0  0         999    32
    8.5991   -6.0710   21.1214 H      0  0  0         999    33
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 18  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 12 29  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 30  1  0
 14 31  1  0
 15 16  1  0
 15 17  2  0
 16 32  1  0
 16 33  1  0
 18 19  2  0
M  END
>  <Name>  (159)
KIM-UNI-60f168f5-4
 
>  <G-TOT>  (159)
-42.522
 
>  <RESIDUE_1>  (159)
HIS(41)A
 
>  <RESIDUE_2>  (159)
SER(144)A
 
>  <RESIDUE_3>  (159)
GLU(166)A
 
>  <original SMILES>  (159)
Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O
 
>  <ref_mols>  (159)
x0107_0,x0991_0
 
>  <ref_pdb>  (159)
x1093_0
 
$$$$
LON-WEI-b8d98729-9
  THINK    52020    3D                        LON-WEI-B8D98729-9(9)
 
 48 51                        999 V2000
    9.4892   -2.1139   23.5254 C      0  0  0         999     1
    8.7978   -1.2410   22.7852 C      0  0  0         999     2
    8.3917    0.0781   23.3650 C      0  0  0         999     3
    8.6713    0.3466   24.5090 O      0  0  0         999  1621
    7.7107    0.9707   22.6065 N      0  0  0         999     5
    7.3725    0.6493   21.2547 C      0  0  0         999     6
    7.7643   -0.5842   20.7057 C      0  0  0         999     7
    7.4328   -0.9004   19.3752 C      0  0  0         999     8
    6.7093    0.0170   18.5930 C      0  0  0         999     9
    6.3114   -0.1624   17.2586 N      0  0  0           1  1344
    5.6495    0.9089   16.8487 C      0  0  0         999    11
    5.4822    2.1296   17.9991 S      0  0  0         999    12
    6.3256    1.2260   19.1315 C      0  0  0         999    13
    6.6474    1.5682   20.4725 C      0  0  0         999    14
    7.3301    2.2341   23.1578 C      0  1  0         999    15
    8.4282    3.2285   22.9433 C      0  0  0         999    16
    8.1562    4.4003   22.8331 O      0  0  0         999    17
    9.7175    2.8175   22.8732 N      0  0  0           1  1624
   10.7621    3.7720   22.6682 C      0  0  0         999    19
   10.4525    5.1383   22.5491 C      0  0  0         999    20
   11.4795    6.0784   22.3463 C      0  0  0         999    21
   12.8170    5.6529   22.2627 C      0  0  0         999    22
   14.2354    6.9523   21.9825 Br     0  0  0         999    23
   13.1281    4.2851   22.3818 C      0  0  0         999    24
   12.1011    3.3451   22.5854 C      0  0  0         999    25
    7.0782    2.0804   24.6254 C      0  0  0         999    26
    7.3123    3.1542   25.4996 C      0  0  0         999    27
    7.0668    2.9556   26.8696 C      0  0  0         999    28
    6.5883    1.7017   27.3012 C      0  0  0         999    29
    6.3579    0.6686   26.4587 N      0  0  0           1  1823
    6.6045    0.8560   25.1401 C      0  0  0         999    31
    9.7733   -3.0389   23.1174 H      0  0  0         999    32
    9.7478   -1.8747   24.5144 H      0  0  0         999    33
    8.5390   -1.4804   21.7961 H      0  0  0         999    34
    8.3048   -1.2701   21.2887 H      0  0  0         999    35
    7.7258   -1.8219   18.9663 H      0  0  0         999    36
    5.2579    0.9921   15.8780 H      0  0  0         999    37
    6.3490    2.4914   20.8738 H      0  0  0         999    38
    6.4301    2.5818   22.6728 H      0  0  0         999    39
    9.9318    1.8756   22.9622 H      0  0  0         999    40
    9.4541    5.4572   22.6115 H      0  0  0         999    41
   11.2471    7.0983   22.2577 H      0  0  0         999    42
   14.1264    3.9665   22.3185 H      0  0  0         999    43
   12.3335    2.3253   22.6756 H      0  0  0         999    44
    7.6603    4.0777   25.1407 H      0  0  0         999    45
    7.2371    3.7283   27.5597 H      0  0  0         999    46
    6.4019    1.5632   28.3252 H      0  0  0         999    47
    6.4365    0.0600   24.4763 H      0  0  0         999    48
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  7 35  1  0
  8  9  2  0
  8 36  1  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 13 14  2  0
 14 38  1  0
 15 16  1  0
 15 26  1  0
 15 39  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 40  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 43  1  0
 25 44  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 45  1  0
 28 29  1  0
 28 46  1  0
 29 30  2  0
 29 47  1  0
 30 31  1  0
 31 48  1  0
M  END
>  <Name>  (160)
LON-WEI-b8d98729-9
 
>  <G-TOT>  (160)
-42.499
 
>  <RESIDUE_1>  (160)
SER(144)A
 
>  <RESIDUE_2>  (160)
GLU(166)A
 
>  <RESIDUE_3>  (160)
GLN(189)A
 
>  <original SMILES>  (160)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1
 
>  <ref_mols>  (160)
x0072_0
 
>  <ref_pdb>  (160)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-13
  THINK    52020    3D                        GAB-REV-4A4E2FF3-13(42)
 
 45 47                        999 V2000
    5.1491   -5.6046   21.7027 C      0  0  0         999     1
    6.0288   -4.4001   21.5704 C      0  0  0         999     2
    5.8562   -3.6229   20.6612 O      0  0  0           1  1335
    7.0187   -4.1815   22.4701 N      0  0  0           1  1309
    7.8530   -3.0280   22.3345 C      0  0  0         999     5
    7.0785   -1.9010   21.6636 C      0  0  0         999     6
    7.9692   -0.7048   21.5325 C      0  0  0         999     7
    8.8089   -0.4213   20.4555 C      0  0  0         999     8
    9.4604    0.7813   20.7417 N      0  0  0         999     9
    9.0355    1.2639   21.9829 C      0  0  0         999    10
    9.3692    2.4141   22.7199 C      0  0  0         999    11
   10.3172    3.3481   22.1957 N      0  0  0           1  1822
   10.6535    4.5205   22.9425 C      0  0  0         999    13
   12.0600    4.9305   22.6309 C      0  0  0         999    14
   12.4264    6.2867   22.6995 C      0  0  0         999    15
   13.7476    6.6752   22.4088 C      0  0  0         999    16
   14.7033    5.7080   22.0494 C      0  0  0         999    17
   14.3368    4.3499   21.9803 C      0  0  0         999    18
   13.0160    3.9613   22.2718 C      0  0  0         999    19
   12.6276    2.5168   22.2003 C      0  0  0         999    20
   12.3031    1.3105   22.1408 N      0  0  0         999    21
    8.7711    2.6470   23.9730 C      0  0  0         999    22
    7.8390    1.7294   24.4897 C      0  0  0         999    23
    7.2528    1.9582   25.7183 F      0  0  0         999    24
    7.5040    0.5775   23.7524 C      0  0  0         999    25
    8.1015    0.3452   22.4989 C      0  0  0         999    26
    5.4487   -6.1803   22.5666 H      0  0  0         999    27
    4.1230   -5.2885   21.8201 H      0  0  0         999    28
    5.2381   -6.2145   20.8153 H      0  0  0         999    29
    7.1602   -4.8037   23.2014 H      0  0  0         999    30
    8.1798   -2.7052   23.3122 H      0  0  0         999    31
    8.7153   -3.2778   21.7333 H      0  0  0         999    32
    6.2198   -1.6451   22.2670 H      0  0  0         999    33
    6.7517   -2.2185   20.6838 H      0  0  0         999    34
    8.9295   -1.0039   19.5902 H      0  0  0         999    35
   10.1096    1.2151   20.1660 H      0  0  0         999    36
   10.7320    3.1862   21.3338 H      0  0  0         999    37
    9.9791    5.3216   22.6762 H      0  0  0         999    38
   10.5651    4.3121   23.9991 H      0  0  0         999    39
   11.7138    7.0098   22.9681 H      0  0  0         999    40
   14.0203    7.6883   22.4605 H      0  0  0         999    41
   15.6889    5.9984   21.8324 H      0  0  0         999    42
   15.0497    3.6269   21.7106 H      0  0  0         999    43
    9.0213    3.5061   24.5225 H      0  0  0         999    44
    6.8089   -0.1085   24.1378 H      0  0  0         999    45
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 26  2  0
 11 22  2  0
 11 12  1  0
 12 13  1  0
 12 37  1  0
 13 14  1  0
 13 38  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 42  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 20 21  3  0
 22 23  1  0
 22 44  1  0
 23 25  2  0
 23 24  1  0
 25 26  1  0
 25 45  1  0
M  END
>  <Name>  (161)
GAB-REV-4a4e2ff3-13
 
>  <G-TOT>  (161)
-42.489
 
>  <RESIDUE_1>  (161)
ASN(142)A
 
>  <RESIDUE_2>  (161)
GLY(143)A
 
>  <RESIDUE_3>  (161)
GLN(189)A
 
>  <original SMILES>  (161)
CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12
 
>  <ref_mols>  (161)
x0104_0
 
>  <ref_pdb>  (161)
x1093_0
 
$$$$
TAM-UNI-c140e31a-7
  THINK    52020    3D                        TAM-UNI-C140E31A-7(4)
 
 42 44                        999 V2000
    6.2374   -5.9034   22.7138 N      0  0  0           1  1309
    7.7100   -5.4022   22.1846 S      0  0  0         999     2
    8.7089   -6.3158   22.6453 O      0  0  0         999     3
    7.7205   -5.3523   20.7556 O      0  0  0           1   312
    8.0555   -3.7535   22.8606 C      0  0  0         999     5
    7.5312   -3.3818   24.1110 C      0  0  0         999     6
    7.7984   -2.1038   24.6352 C      0  0  0         999     7
    8.5901   -1.1966   23.9094 C      0  0  0         999     8
    8.8612    0.1263   24.5721 C      0  0  0         999     9
    9.4359    1.1858   23.6097 C      0  0  0         999    10
   10.4156    0.6212   22.5628 N      0  0  0         999    11
   10.6988    1.6483   21.5794 C      0  0  0         999    12
   11.3089    2.8414   22.2468 C      0  0  0         999    13
   12.5090    2.9065   22.3693 O      0  0  0         999  1621
   10.5206    3.8414   22.7100 N      0  0  0           1  1624
   11.1086    4.9789   23.3466 C      0  0  0         999    16
   10.2967    6.0220   23.8211 C      0  0  0         999    17
   10.9249    7.1209   24.4330 C      0  0  0         999    18
   12.3294    7.1224   24.5539 C      0  0  0         999    19
   13.1114    6.1155   24.1013 N      0  0  0         999  1344
   12.5074    5.0613   23.5021 C      0  0  0         999    21
    9.9056   -0.6403   21.8385 C      0  0  0         999    22
    9.0922   -1.5516   22.7126 C      0  0  0         999    23
    8.8492   -2.8463   22.1335 C      0  0  0         999    24
    6.0338   -6.8117   22.3484 H      0  0  0         999    25
    6.2393   -5.9406   23.7131 H      0  0  0         999    26
    6.9398   -4.0585   24.6541 H      0  0  0         999    27
    7.4062   -1.8272   25.5693 H      0  0  0         999    28
    9.5539   -0.0226   25.3872 H      0  0  0         999    29
    7.9331    0.5016   24.9773 H      0  0  0         999    30
    9.9386    1.9483   24.1861 H      0  0  0         999    31
    8.6121    1.6473   23.0857 H      0  0  0         999    32
    9.7803    1.9411   21.0924 H      0  0  0         999    33
   11.3863    1.2591   20.8430 H      0  0  0         999    34
    9.5574    3.7857   22.6098 H      0  0  0         999    35
    9.2521    5.9822   23.7221 H      0  0  0         999    36
   10.3572    7.9272   24.7940 H      0  0  0         999    37
   12.7904    7.9439   25.0174 H      0  0  0         999    38
   13.1033    4.2763   23.1400 H      0  0  0         999    39
   10.7505   -1.1881   21.4481 H      0  0  0         999    40
    9.2900   -0.3286   21.0075 H      0  0  0         999    41
    9.2508   -3.1060   21.1987 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  8 23  2  0
  9 10  1  0
  9 29  1  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 10 32  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 15 16  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 38  1  0
 20 21  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 24 42  1  0
M  END
>  <Name>  (162)
TAM-UNI-c140e31a-7
 
>  <G-TOT>  (162)
-42.477
 
>  <RESIDUE_1>  (162)
HIS(41)A
 
>  <RESIDUE_2>  (162)
ASN(142)A
 
>  <RESIDUE_3>  (162)
GLU(166)A
 
>  <original SMILES>  (162)
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2
 
>  <ref_mols>  (162)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (162)
x1093_0
 
$$$$
DAR-DIA-03336633-8
  THINK    52020    3D                        DAR-DIA-03336633-8(7)
 
 55 57                        999 V2000
    4.1662   -6.5272   27.5343 C      0  0  0         999     1
    5.2769   -6.5372   26.6018 N      0  0  0         999  1823
    6.2083   -5.4580   26.9624 C      0  0  0         999     3
    7.3403   -5.3111   25.9223 C      0  0  0         999     4
    6.7982   -5.3007   24.5576 N      0  0  0         999     5
    7.0988   -4.3207   23.6711 C      0  0  0         999     6
    7.8371   -3.4205   23.9938 O      0  0  0         999     7
    6.5714   -4.3508   22.4231 N      0  0  0           1  1309
    6.8699   -3.3041   21.4953 C      0  0  0         999     9
    5.6940   -3.1086   20.5475 C      0  0  0         999    10
    5.9926   -2.0042   19.5818 C      0  0  0         999    11
    5.4510   -2.0105   18.2844 C      0  0  0         999    12
    5.7514   -0.9418   17.4154 C      0  0  0         999    13
    6.5465    0.0952   17.7663 N      0  0  0           1  1344
    7.0774    0.0964   19.0128 C      0  0  0         999    15
    6.8221   -0.9306   19.9447 C      0  0  0         999    16
    7.4043   -0.8795   21.2501 N      0  0  0         999    17
    8.2076    0.1564   21.5937 C      0  0  0         999    18
    8.4319    1.0368   20.7973 O      0  0  0           1  1621
    8.8170    0.2100   22.9600 C      0  0  0         999    20
   10.1247    0.9365   22.9004 C      0  0  0         999    21
   11.1504    0.6127   23.8061 C      0  0  0         999    22
   12.3794    1.2954   23.7519 C      0  0  0         999    23
   12.5840    2.3023   22.7922 C      0  0  0         999    24
   11.5576    2.6273   21.8848 C      0  0  0         999    25
   10.3289    1.9440   21.9383 C      0  0  0         999    26
    5.9108   -6.4179   24.2141 C      0  0  0         999    27
    4.7460   -6.4969   25.2310 C      0  0  0         999    28
    3.4689   -7.3140   27.2862 H      0  0  0         999    29
    4.5384   -6.6812   28.5361 H      0  0  0         999    30
    3.6630   -5.5729   27.4816 H      0  0  0         999    31
    6.6397   -5.6691   27.9299 H      0  0  0         999    32
    5.6618   -4.5281   27.0184 H      0  0  0         999    33
    7.8723   -4.3886   26.1020 H      0  0  0         999    34
    8.0247   -6.1402   26.0247 H      0  0  0         999    35
    5.9913   -5.0820   22.1592 H      0  0  0         999    36
    7.0514   -2.3867   22.0358 H      0  0  0         999    37
    7.7502   -3.5671   20.9272 H      0  0  0         999    38
    4.8120   -2.8568   21.1181 H      0  0  0         999    39
    5.5180   -4.0240   20.0016 H      0  0  0         999    40
    4.8327   -2.7982   17.9677 H      0  0  0         999    41
    5.3384   -0.9508   16.4500 H      0  0  0         999    42
    7.7019    0.8917   19.2955 H      0  0  0         999    43
    7.2242   -1.5863   21.8896 H      0  0  0         999    44
    8.9811   -0.7953   23.3194 H      0  0  0         999    45
    8.1483    0.7274   23.6322 H      0  0  0         999    46
   10.9988   -0.1391   24.5233 H      0  0  0         999    47
   13.1447    1.0527   24.4290 H      0  0  0         999    48
   13.5013    2.8116   22.7520 H      0  0  0         999    49
   11.7091    3.3797   21.1682 H      0  0  0         999    50
    9.5639    2.1854   21.2607 H      0  0  0         999    51
    5.5109   -6.2661   23.2222 H      0  0  0         999    52
    6.4706   -7.3412   24.2375 H      0  0  0         999    53
    4.1677   -7.3900   25.0444 H      0  0  0         999    54
    4.1123   -5.6298   25.1172 H      0  0  0         999    55
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 28  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 27  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 36  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  2  0
 11 16  1  0
 12 13  1  0
 12 41  1  0
 13 14  2  0
 13 42  1  0
 14 15  1  0
 15 16  2  0
 15 43  1  0
 16 17  1  0
 17 18  1  0
 17 44  1  0
 18 20  1  0
 18 19  2  0
 20 21  1  0
 20 45  1  0
 20 46  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 24 25  2  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 26 51  1  0
 27 28  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
M  END
>  <Name>  (163)
DAR-DIA-03336633-8
 
>  <G-TOT>  (163)
-42.44
 
>  <RESIDUE_1>  (163)
ASN(142)A
 
>  <RESIDUE_2>  (163)
SER(144)A
 
>  <RESIDUE_3>  (163)
GLU(166)A
 
>  <original SMILES>  (163)
CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1
 
>  <ref_mols>  (163)
x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (163)
x1093_0
 
$$$$
SID-ELM-2583a2cd-18
  THINK    52020    3D                        SID-ELM-2583A2CD-18(1)
 
 37 39                        999 V2000
    8.6585    1.1478   20.8524 O      0  0  0           1  1621
    8.7460    0.6152   21.9331 C      0  0  0         999     2
    8.0753   -0.5366   22.1771 N      0  0  0         999     3
    7.2638   -1.1216   21.1553 C      0  0  0         999     4
    6.5476   -2.3106   21.4019 C      0  0  0         999     5
    5.7709   -2.9121   20.4718 N      0  0  0           1  1335
    5.6857   -2.3391   19.2473 C      0  0  0         999     7
    6.3648   -1.1474   18.9206 C      0  0  0         999     8
    6.3908   -0.4177   17.7343 N      0  0  0           1  1344
    7.1868    0.6424   17.9423 C      0  0  0         999    10
    7.6791    0.6122   19.2485 N      0  0  0         999    11
    7.1611   -0.5251   19.8810 C      0  0  0         999    12
    9.5955    1.2276   23.0028 C      0  0  0         999    13
   11.0140    0.6816   22.9061 C      0  0  0         999    14
   11.8743    1.3108   23.9940 C      0  0  0         999    15
   13.2874    0.7463   23.9321 C      0  0  0         999    16
   13.2552   -0.7623   24.1383 C      0  0  0         999    17
   12.4129   -1.4185   23.0524 C      0  0  0         999    18
   10.9883   -0.8822   23.1028 C      0  0  0         999    19
    8.1455   -0.9643   23.0449 H      0  0  0         999    20
    6.6205   -2.7502   22.3526 H      0  0  0         999    21
    5.0918   -2.7996   18.5140 H      0  0  0         999    22
    7.4061    1.3826   17.2306 H      0  0  0         999    23
    8.2755    1.2646   19.6480 H      0  0  0         999    24
    9.1831    0.9850   23.9711 H      0  0  0         999    25
    9.6136    2.3002   22.8779 H      0  0  0         999    26
   11.4271    0.9175   21.9365 H      0  0  0         999    27
   11.9093    2.3805   23.8489 H      0  0  0         999    28
   11.4442    1.0944   24.9607 H      0  0  0         999    29
   13.8887    1.2007   24.7056 H      0  0  0         999    30
   13.7191    0.9667   22.9670 H      0  0  0         999    31
   14.2617   -1.1513   24.0948 H      0  0  0         999    32
   12.8276   -0.9825   25.1053 H      0  0  0         999    33
   12.3988   -2.4873   23.2070 H      0  0  0         999    34
   12.8430   -1.2021   22.0857 H      0  0  0         999    35
   10.4062   -1.3340   22.3132 H      0  0  0         999    36
   10.5462   -1.1192   24.0592 H      0  0  0         999    37
  1  2  2  0
  2 13  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  5 21  1  0
  6  7  1  0
  7  8  2  0
  7 22  1  0
  8 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 23  1  0
 11 12  1  0
 11 24  1  0
 13 14  1  0
 13 25  1  0
 13 26  1  0
 14 15  1  0
 14 19  1  0
 14 27  1  0
 15 16  1  0
 15 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  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 36  1  0
 19 37  1  0
M  END
>  <Name>  (164)
SID-ELM-2583a2cd-18
 
>  <G-TOT>  (164)
-42.393
 
>  <RESIDUE_1>  (164)
GLY(143)A
 
>  <RESIDUE_2>  (164)
SER(144)A
 
>  <RESIDUE_3>  (164)
GLU(166)A
 
>  <original SMILES>  (164)
O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12
 
>  <ref_mols>  (164)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (164)
x1093_0
 
$$$$
CHR-SOS-b301fc01-7
  THINK    52020    3D                        CHR-SOS-B301FC01-7(2)
 
 44 46                        999 V2000
    9.5957    1.2515   20.4711 O      0  0  0           1  1621
    9.6163    0.0598   20.6677 C      0  0  0         999     2
    8.7225   -0.7454   20.0440 N      0  0  0         999     3
    7.7549   -0.1843   19.1531 C      0  0  0         999     4
    7.7223    1.2011   18.9257 C      0  0  0         999     5
    6.7470    1.7028   18.0461 C      0  0  0         999     6
    5.8596    0.7998   17.4260 C      0  0  0         999     7
    5.8938   -0.5354   17.6410 N      0  0  0           1  1344
    6.8265   -1.0182   18.4966 C      0  0  0         999     9
   10.6293   -0.5276   21.6004 C      0  0  0         999    10
   10.9885    0.4910   22.6741 C      0  0  0         999    11
    9.7588    0.8660   23.4411 C      0  0  0         999    12
    8.7632    1.1695   24.0620 C      0  0  0         999    13
    7.5335    1.5444   24.8290 C      0  0  0         999    14
    6.6446    0.5845   25.1660 N      0  0  0           1  1823
    5.5416    0.9582   25.8629 C      0  0  0         999    16
    5.2612    2.2308   26.2429 N      0  0  0         999    17
    6.1503    3.1917   25.9048 C      0  0  0         999    18
    7.3254    2.8925   25.1857 C      0  0  0         999    19
   12.0165   -0.1130   23.6218 C      0  0  0         999    20
   12.4124    0.9080   24.6802 C      0  0  0         999    21
   13.0153    2.1390   24.0165 C      0  0  0         999    22
   12.0005    2.7724   23.0741 C      0  0  0         999    23
   11.5992    1.7756   21.9947 C      0  0  0         999    24
    8.7391   -1.7023   20.2019 H      0  0  0         999    25
    8.4059    1.8429   19.3983 H      0  0  0         999    26
    6.6807    2.7330   17.8542 H      0  0  0         999    27
    5.1378    1.1817   16.7660 H      0  0  0         999    28
    6.8593   -2.0519   18.6777 H      0  0  0         999    29
   10.2179   -1.4104   22.0669 H      0  0  0         999    30
   11.5170   -0.7941   21.0459 H      0  0  0         999    31
    4.8555    0.2086   26.1273 H      0  0  0         999    32
    5.9607    4.1857   26.1848 H      0  0  0         999    33
    8.0152    3.6407   24.9271 H      0  0  0         999    34
   11.5926   -0.9819   24.1032 H      0  0  0         999    35
   12.8920   -0.4056   23.0612 H      0  0  0         999    36
   13.1392    0.4686   25.3474 H      0  0  0         999    37
   11.5376    1.1971   25.2437 H      0  0  0         999    38
   13.2943    2.8547   24.7758 H      0  0  0         999    39
   13.8927    1.8506   23.4567 H      0  0  0         999    40
   12.4375    3.6449   22.6112 H      0  0  0         999    41
   11.1250    3.0650   23.6347 H      0  0  0         999    42
   10.8608    2.2251   21.3474 H      0  0  0         999    43
   12.4682    1.5001   21.4156 H      0  0  0         999    44
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 18 19  2  0
 18 33  1  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
>  <Name>  (165)
CHR-SOS-b301fc01-7
 
>  <G-TOT>  (165)
-42.388
 
>  <RESIDUE_1>  (165)
SER(144)A
 
>  <RESIDUE_2>  (165)
GLU(166)A
 
>  <RESIDUE_3>  (165)
GLN(189)A
 
>  <original SMILES>  (165)
O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (165)
x0678_0,x0946_0
 
>  <ref_pdb>  (165)
x1093_0
 
$$$$
NAU-LAT-81109c57-5
  THINK    52020    3D                        NAU-LAT-81109C57-5(23)
 
 43 45                        999 V2000
    5.6147   -5.5156   20.4336 C      0  0  0         999     1
    6.9188   -5.5848   21.1652 C      0  0  0         999     2
    7.8920   -6.0515   20.6224 O      0  0  0           1   312
    7.0078   -5.1240   22.4363 N      0  0  0           1  1309
    8.2583   -5.1947   23.1263 C      0  0  0         999     5
    8.3701   -4.0469   24.1212 C      0  0  0         999     6
    8.2666   -2.7482   23.3840 C      0  0  0         999     7
    7.0910   -2.0457   23.1213 C      0  0  0         999     8
    7.4435   -0.8968   22.4095 N      0  0  0         999     9
    8.8288   -0.8620   22.2264 C      0  0  0         999    10
    9.6804    0.0606   21.5940 C      0  0  0         999    11
    9.1448    1.2151   20.9935 O      0  0  0           1  1621
    7.7522    1.1742   21.1915 C      0  0  0         999    13
    7.0966    0.4449   20.0603 C      0  0  0         999    14
    7.6678    0.4806   18.7760 C      0  0  0         999    15
    7.0517   -0.2036   17.7118 C      0  0  0         999    16
    5.8642   -0.9237   17.9312 C      0  0  0         999    17
    5.2916   -0.9599   19.2169 C      0  0  0         999    18
    5.9082   -0.2766   20.2812 C      0  0  0         999    19
   11.0684   -0.1698   21.5605 C      0  0  0         999    20
   11.6052   -1.3227   22.1599 C      0  0  0         999    21
   12.9663   -1.5480   22.1271 F      0  0  0         999    22
   10.7532   -2.2471   22.7934 C      0  0  0         999    23
    9.3656   -2.0161   22.8276 C      0  0  0         999    24
    4.8637   -5.0723   21.0706 H      0  0  0         999    25
    5.7332   -4.9124   19.5455 H      0  0  0         999    26
    5.3062   -6.5120   20.1533 H      0  0  0         999    27
    6.2284   -4.7485   22.8753 H      0  0  0         999    28
    8.3232   -6.1343   23.6550 H      0  0  0         999    29
    9.0657   -5.1295   22.4119 H      0  0  0         999    30
    9.3243   -4.0992   24.6247 H      0  0  0         999    31
    7.5730   -4.1166   24.8465 H      0  0  0         999    32
    6.1206   -2.3281   23.4061 H      0  0  0         999    33
    6.8210   -0.2246   22.0899 H      0  0  0         999    34
    7.5371    0.6645   22.1190 H      0  0  0         999    35
    7.3674    2.1822   21.2388 H      0  0  0         999    36
    8.5544    1.0181   18.6108 H      0  0  0         999    37
    7.4793   -0.1764   16.7531 H      0  0  0         999    38
    5.4049   -1.4342   17.1369 H      0  0  0         999    39
    4.4045   -1.4970   19.3814 H      0  0  0         999    40
    5.4817   -0.3049   21.2403 H      0  0  0         999    41
   11.7035    0.5201   21.0880 H      0  0  0         999    42
   11.1531   -3.1087   23.2404 H      0  0  0         999    43
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  1  0
 10 24  2  0
 11 20  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 37  1  0
 16 17  1  0
 16 38  1  0
 17 18  2  0
 17 39  1  0
 18 19  1  0
 18 40  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 43  1  0
M  END
>  <Name>  (166)
NAU-LAT-81109c57-5
 
>  <G-TOT>  (166)
-42.383
 
>  <RESIDUE_1>  (166)
HIS(41)A
 
>  <RESIDUE_2>  (166)
ASN(142)A
 
>  <RESIDUE_3>  (166)
GLU(166)A
 
>  <original SMILES>  (166)
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12
 
>  <ref_mols>  (166)
x0104_0
 
>  <ref_pdb>  (166)
x1093_0
 
$$$$
ROB-UNI-b2e39629-7
  THINK    52020    3D                        ROB-UNI-B2E39629-7(5)
 
 43 44                        999 V2000
   10.8929    6.3112   24.3333 C      0  0  0         999     1
   11.6314    5.8516   23.1151 C      0  0  0         999     2
   11.3488    6.3034   22.0313 O      0  0  0         999  1344
   12.6172    4.9289   23.2285 N      0  0  0           3  1822
   13.3164    4.4967   22.0583 C      0  0  0         999     5
   13.7836    3.0575   22.2324 C      0  0  0         999     6
   12.5920    2.1789   22.4533 C      0  0  0         999     7
   11.3985    2.5553   23.0687 C      0  0  0         999     8
   10.5616    1.4368   23.0720 N      0  0  0         999     9
   11.2101    0.3612   22.4587 C      0  0  0         999    10
   10.8172   -0.9643   22.2026 C      0  0  0         999    11
    9.4589   -1.4352   22.6198 C      0  1  0         999    12
    9.5073   -2.9247   22.9350 C      0  0  0         999    13
    8.5294   -1.2052   21.5574 N      0  0  0         999  1822
    8.7245   -0.1630   20.7137 C      0  0  0         999    15
    9.6777    0.5640   20.8620 O      0  0  0           1  1621
    7.7584    0.0879   19.5980 C      0  0  0         999    17
   11.6998   -1.8484   21.5552 C      0  0  0         999    18
   12.9757   -1.4077   21.1627 C      0  0  0         999    19
   13.9144   -2.3486   20.4736 C      0  0  0         999    20
   14.6981   -3.1343   19.8982 N      0  0  0           1   309
   13.3702   -0.0805   21.4185 C      0  0  0         999    22
   12.4874    0.8036   22.0653 C      0  0  0         999    23
   11.2782    5.8033   25.2051 H      0  0  0         999    24
   11.0241    7.3765   24.4518 H      0  0  0         999    25
    9.8420    6.0884   24.2226 H      0  0  0         999    26
   12.8470    4.5639   24.0972 H      0  0  0         999    27
   12.6580    4.5584   21.2044 H      0  0  0         999    28
   14.1727    5.1343   21.8969 H      0  0  0         999    29
   14.4407    2.9937   23.0872 H      0  0  0         999    30
   14.3105    2.7375   21.3458 H      0  0  0         999    31
   11.1710    3.5038   23.4576 H      0  0  0         999    32
    9.6660    1.4104   23.4437 H      0  0  0         999    33
    9.1433   -0.8916   23.4980 H      0  0  0         999    34
    8.5295   -3.2703   23.2367 H      0  0  0         999    35
    9.8233   -3.4669   22.0564 H      0  0  0         999    36
   10.2112   -3.0983   23.7355 H      0  0  0         999    37
    7.7652   -1.7913   21.4416 H      0  0  0         999    38
    8.0716    0.9537   19.0338 H      0  0  0         999    39
    6.7747    0.2636   20.0078 H      0  0  0         999    40
    7.7285   -0.7738   18.9475 H      0  0  0         999    41
   11.4048   -2.8380   21.3646 H      0  0  0         999    42
   14.3234    0.2493   21.1265 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 11 18  2  0
 12 13  1  0
 12 14  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 17  1  0
 15 16  2  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 22  2  0
 20 21  3  0
 22 23  1  0
 22 43  1  0
M  END
>  <Name>  (167)
ROB-UNI-b2e39629-7
 
>  <G-TOT>  (167)
-42.37
 
>  <RESIDUE_1>  (167)
HIS(41)A
 
>  <RESIDUE_2>  (167)
GLU(166)A
 
>  <RESIDUE_3>  (167)
GLN(189)A
 
>  <original SMILES>  (167)
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12
 
>  <ref_mols>  (167)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (167)
x1093_0
 
$$$$
BAR-COM-ebf5acce-5
  THINK    52020    3D                        BAR-COM-EBF5ACCE-5(18)
 
 42 44                        999 V2000
    8.8767   -2.3052   25.1657 C      0  0  0         999     1
    8.6242   -1.6618   23.9402 O      0  0  0         999     2
    7.7705   -2.5137   23.2156 C      0  0  0         999     3
    7.2479   -3.7880   23.6332 C      0  0  0         999     4
    6.4577   -4.3113   22.6651 N      0  0  0           1  1309
    6.4727   -3.4318   21.6622 N      0  0  0         999     6
    7.2498   -2.3041   21.9391 C      0  0  0         999     7
    7.4657   -1.1727   21.0916 N      0  0  0         999     8
    8.2941   -0.1768   21.4891 C      0  0  0         999     9
    8.4832    0.7749   20.7694 O      0  0  0           1  1621
    8.9748   -0.2557   22.8200 C      0  0  0         999    11
   10.3025    0.4320   22.7482 C      0  0  0         999    12
   10.3970    1.8080   23.0210 C      0  0  0         999    13
   11.6442    2.4557   22.9529 C      0  0  0         999    14
   12.7978    1.7279   22.6121 C      0  0  0         999    15
   12.7042    0.3502   22.3388 C      0  0  0         999    16
   14.1661   -0.5739   21.9051 Cl     0  0  0         999    17
   11.4572   -0.2977   22.4078 C      0  0  0         999    18
    6.8076   -1.0924   19.8246 C      0  0  0         999    19
    7.0226    0.0110   18.9740 C      0  0  0         999    20
    6.4223    0.1434   17.7690 N      0  0  0           1  1344
    5.5735   -0.8342   17.3704 C      0  0  0         999    22
    5.3079   -1.9731   18.1580 C      0  0  0         999    23
    5.9353   -2.1127   19.4066 C      0  0  0         999    24
    5.6828   -3.3117   20.2666 C      0  0  0         999    25
    9.5313   -1.6977   25.7730 H      0  0  0         999    26
    9.3454   -3.2601   24.9789 H      0  0  0         999    27
    7.9442   -2.4598   25.6882 H      0  0  0         999    28
    7.4500   -4.2465   24.5559 H      0  0  0         999    29
    5.9785   -5.1541   22.6951 H      0  0  0         999    30
    9.1215   -1.2919   23.0868 H      0  0  0         999    31
    8.3607    0.2248   23.5673 H      0  0  0         999    32
    9.5362    2.3526   23.2757 H      0  0  0         999    33
   11.7134    3.4834   23.1569 H      0  0  0         999    34
   13.7283    2.2117   22.5613 H      0  0  0         999    35
   11.3878   -1.3257   22.2054 H      0  0  0         999    36
    7.6800    0.7660   19.2909 H      0  0  0         999    37
    5.0956   -0.7403   16.4402 H      0  0  0         999    38
    4.6458   -2.7116   17.8134 H      0  0  0         999    39
    6.2552   -3.2300   21.1788 H      0  0  0         999    40
    4.6312   -3.3661   20.5066 H      0  0  0         999    41
    5.9776   -4.2046   19.7353 H      0  0  0         999    42
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 18  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 18  1  0
 16 17  1  0
 18 36  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 22 23  2  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 24 25  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END
>  <Name>  (168)
BAR-COM-ebf5acce-5
 
>  <G-TOT>  (168)
-42.366
 
>  <RESIDUE_1>  (168)
ASN(142)A
 
>  <RESIDUE_2>  (168)
SER(144)A
 
>  <RESIDUE_3>  (168)
GLU(166)A
 
>  <original SMILES>  (168)
COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C
 
>  <ref_mols>  (168)
x0072_0
 
>  <ref_pdb>  (168)
x1093_0
 
$$$$
SIM-DEM-5935bd74-7
  THINK    52020    3D                        SIM-DEM-5935BD74-7(71)
 
 35 36                        999 V2000
    6.2259   -5.8400   22.9427 C      0  0  0         999     1
    6.3957   -5.2953   21.2197 S      0  0  0         999     2
    7.6206   -5.8054   20.6866 O      0  0  0           1   312
    5.2941   -5.7822   20.4488 O      0  0  0         999   312
    6.4284   -3.6535   21.1643 N      0  0  0           1  1335
    7.5617   -3.1544   21.9186 C      0  0  0         999     6
    7.6087   -1.6340   21.8431 C      0  0  0         999     7
    8.7270   -1.1601   22.5979 N      0  0  0         999     8
    9.2412   -1.7716   23.7445 C      0  0  0         999     9
   10.3186   -1.0033   24.1858 C      0  0  0         999    10
   10.4609    0.1007   23.2757 C      0  0  0         999    11
   11.3682    1.1737   23.2301 C      0  0  0         999    12
   11.2772    2.1302   22.2023 C      0  0  0         999    13
   12.4496    3.5146   22.1454 S      0  0  0         999    14
   11.8387    4.7735   23.0065 N      0  0  0           3  1624
   12.6290    3.9205   20.7860 O      0  0  0         999    16
   13.7041    3.1108   22.7006 O      0  0  0         999    17
   10.2788    2.0144   21.2192 C      0  0  0         999    18
    9.3698    0.9404   21.2640 C      0  0  0         999    19
    9.4614   -0.0166   22.2913 C      0  0  0         999    20
    5.3044   -5.4625   23.3603 H      0  0  0         999    21
    6.2193   -6.9195   22.9780 H      0  0  0         999    22
    7.0597   -5.4680   23.5197 H      0  0  0         999    23
    6.5058   -3.3552   20.2130 H      0  0  0         999    24
    8.4733   -3.5617   21.5068 H      0  0  0         999    25
    7.4675   -3.4590   22.9504 H      0  0  0         999    26
    7.7152   -1.3285   20.8127 H      0  0  0         999    27
    6.6967   -1.2229   22.2502 H      0  0  0         999    28
    8.8816   -2.6504   24.1927 H      0  0  0         999    29
   10.9159   -1.1958   25.0277 H      0  0  0         999    30
   12.1143    1.2613   23.9637 H      0  0  0         999    31
   12.4753    5.5444   22.9836 H      0  0  0         999    32
   10.9645    5.0535   22.6096 H      0  0  0         999    33
   10.2111    2.7284   20.4523 H      0  0  0         999    34
    8.6234    0.8536   20.5307 H      0  0  0         999    35
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 25  1  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  7 28  1  0
  8  9  1  0
  8 20  1  0
  9 10  2  0
  9 29  1  0
 10 11  1  0
 10 30  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 12 31  1  0
 13 18  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 15 32  1  0
 15 33  1  0
 18 19  1  0
 18 34  1  0
 19 20  2  0
 19 35  1  0
M  END
>  <Name>  (169)
SIM-DEM-5935bd74-7
 
>  <G-TOT>  (169)
-42.356
 
>  <RESIDUE_1>  (169)
HIS(41)A
 
>  <RESIDUE_2>  (169)
GLY(143)A
 
>  <RESIDUE_3>  (169)
GLU(166)A
 
>  <original SMILES>  (169)
CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21
 
>  <ref_mols>  (169)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (169)
x1093_0
 
$$$$
ALP-POS-95b75b4d-12
  THINK    52020    3D                        ALP-POS-95B75B4D-12(1)
 
 34 36                        999 V2000
    5.4078   -1.7420   20.3428 C      0  0  0         999     1
    5.7879   -0.9208   19.1503 C      0  0  0         999     2
    5.0793   -1.0292   17.9408 C      0  0  0         999     3
    5.4673   -0.2255   16.8495 C      0  0  0         999     4
    6.4997    0.6470   16.9042 N      0  0  0           1  1344
    7.1895    0.7440   18.0660 C      0  0  0         999     6
    6.8629   -0.0189   19.2059 C      0  0  0         999     7
    7.6210    0.1245   20.4100 N      0  0  0         999     8
    8.7065    0.9875   20.5789 N      0  0  0           1  1621
    9.1585    0.8342   21.8889 N      0  0  0         999    10
    8.3305   -0.1501   22.5314 C      0  0  0         999    11
    7.3880   -0.5773   21.5958 C      0  0  0         999    12
    8.4566   -0.6285   23.9443 C      0  0  0         999    13
    7.9886   -2.0483   24.0234 C      0  0  0         999    14
    7.4101   -2.5325   25.2098 C      0  0  0         999    15
    6.9708   -3.8670   25.2859 C      0  0  0         999    16
    7.1097   -4.7182   24.1755 C      0  0  0         999    17
    7.6888   -4.2343   22.9872 C      0  0  0         999    18
    7.8383   -5.1400   21.8047 C      0  0  0         999    19
    7.9631   -5.8962   20.8172 N      0  0  0           1   312
    8.1273   -2.8996   22.9109 C      0  0  0         999    21
    6.0694   -1.5137   21.1653 H      0  0  0         999    22
    5.4895   -2.7905   20.0971 H      0  0  0         999    23
    4.3903   -1.5167   20.6258 H      0  0  0         999    24
    4.2744   -1.6975   17.8518 H      0  0  0         999    25
    4.9294   -0.3080   15.9515 H      0  0  0         999    26
    7.9975    1.4124   18.1198 H      0  0  0         999    27
    6.6391   -1.2961   21.7540 H      0  0  0         999    28
    9.4904   -0.5731   24.2517 H      0  0  0         999    29
    7.8520   -0.0107   24.5917 H      0  0  0         999    30
    7.3058   -1.8978   26.0397 H      0  0  0         999    31
    6.5389   -4.2274   26.1724 H      0  0  0         999    32
    6.7818   -5.7141   24.2326 H      0  0  0         999    33
    8.5578   -2.5384   22.0240 H      0  0  0         999    34
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 12 28  1  0
 13 14  1  0
 13 29  1  0
 13 30  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 16 32  1  0
 17 18  2  0
 17 33  1  0
 18 19  1  0
 18 21  1  0
 19 20  3  0
 21 34  1  0
M  END
>  <Name>  (170)
ALP-POS-95b75b4d-12
 
>  <G-TOT>  (170)
-42.356
 
>  <RESIDUE_1>  (170)
HIS(41)A
 
>  <RESIDUE_2>  (170)
SER(144)A
 
>  <RESIDUE_3>  (170)
GLU(166)A
 
>  <original SMILES>  (170)
Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1
 
>  <ref_mols>  (170)
x0072_0
 
>  <ref_pdb>  (170)
x1093_0
 
$$$$
ROB-UNI-b2e39629-11
  THINK    52020    3D                        ROB-UNI-B2E39629-11(26)
 
 47 49                        999 V2000
   11.2024    0.7941   22.2219 C      0  0  0         999     1
   10.1318    1.6153   22.8708 C      0  0  0         999     2
    9.3670    1.1016   23.6526 O      0  0  0         999  1628
   10.0199    2.9344   22.5803 N      0  0  0           1  1624
    8.9930    3.7090   23.2056 C      0  0  0         999     5
    7.7816    2.8325   23.4981 C      0  0  0         999     6
    7.2621    2.2697   22.2116 C      0  0  0         999     7
    8.0213    1.9777   21.0790 C      0  0  0         999     8
    7.1470    1.4782   20.1100 N      0  0  0         999     9
    7.5259    1.0642   18.7945 C      0  0  0         999    10
    6.5901   -0.0073   18.3267 C      0  0  0         999    11
    6.3627   -0.1255   17.1455 O      0  0  0           1  1344
    6.0022   -0.8385   19.2209 N      0  0  0         999    13
    6.2012   -0.7921   20.7310 C      0  0  0         999    14
    6.7481   -2.1252   21.2255 C      0  0  0         999    15
    5.7716   -3.2459   20.8894 O      0  0  0           1  1335
    5.5674   -3.3237   19.3814 C      0  0  0         999    17
    5.0051   -2.0062   18.8629 C      0  0  0         999    18
    5.8456    1.4439   20.6211 C      0  0  0         999    19
    4.6186    1.0315   20.0711 C      0  0  0         999    20
    3.4396    1.1147   20.8354 C      0  0  0         999    21
    3.4868    1.6103   22.1500 C      0  0  0         999    22
    1.9923    1.7152   23.1184 Cl     0  0  0         999    23
    4.7148    2.0235   22.7021 C      0  0  0         999    24
    5.8943    1.9397   21.9382 C      0  0  0         999    25
   11.7855    1.4161   21.5579 H      0  0  0         999    26
   11.8469    0.3790   22.9830 H      0  0  0         999    27
   10.7493   -0.0081   21.6572 H      0  0  0         999    28
   10.6321    3.3500   21.9527 H      0  0  0         999    29
    9.3689    4.1213   24.1311 H      0  0  0         999    30
    8.7008    4.5143   22.5474 H      0  0  0         999    31
    7.0114    3.4276   23.9669 H      0  0  0         999    32
    8.0683    2.0256   24.1571 H      0  0  0         999    33
    9.0587    2.1085   20.9734 H      0  0  0         999    34
    7.4712    1.9086   18.1221 H      0  0  0         999    35
    8.5361    0.6806   18.8124 H      0  0  0         999    36
    6.8997   -0.0053   20.9769 H      0  0  0         999    37
    5.2544   -0.5925   21.2112 H      0  0  0         999    38
    6.8873   -2.0802   22.2965 H      0  0  0         999    39
    7.6976   -2.3223   20.7490 H      0  0  0         999    40
    4.8756   -4.1224   19.1541 H      0  0  0         999    41
    6.5147   -3.5232   18.9011 H      0  0  0         999    42
    4.8883   -2.0632   17.7905 H      0  0  0         999    43
    4.0456   -1.8164   19.3218 H      0  0  0         999    44
    4.5820    0.6614   19.0890 H      0  0  0         999    45
    2.5242    0.8061   20.4229 H      0  0  0         999    46
    4.7509    2.3942   23.6839 H      0  0  0         999    47
  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 30  1  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  2  0
  7 25  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 19  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 18  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 15 40  1  0
 16 17  1  0
 17 18  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 45  1  0
 21 22  1  0
 21 46  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 47  1  0
M  END
>  <Name>  (171)
ROB-UNI-b2e39629-11
 
>  <G-TOT>  (171)
-42.329
 
>  <RESIDUE_1>  (171)
GLY(143)A
 
>  <RESIDUE_2>  (171)
SER(144)A
 
>  <RESIDUE_3>  (171)
GLU(166)A
 
>  <original SMILES>  (171)
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12
 
>  <ref_mols>  (171)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (171)
x1093_0
 
$$$$
BAR-COM-4e090d3a-21
  THINK    52020    3D                        BAR-COM-4E090D3A-21(5)
 
 40 42                        999 V2000
    6.6970   -4.5302   22.5910 N      0  0  0           1  1309
    6.7108   -3.5296   21.6775 C      0  0  0         999     2
    5.8274   -3.4403   20.8584 O      0  0  0           1  1335
    7.8299   -2.5353   21.6916 C      0  1  0         999     4
    9.1037   -3.2207   22.2244 C      0  0  0         999     5
   10.1149   -2.2631   22.7868 C      0  0  0         999     6
   11.3912   -2.7947   23.0425 C      0  0  0         999     7
   12.3909   -1.9843   23.6115 C      0  0  0         999     8
   12.1150   -0.6419   23.9252 C      0  0  0         999     9
   10.8375   -0.1088   23.6696 C      0  0  0         999    10
    9.8381   -0.9189   23.0997 C      0  0  0         999    11
    8.5341   -0.3069   22.8033 N      0  0  0         999    12
    8.3376    1.1095   22.7946 C      0  0  0         999    13
    9.6111    1.7876   22.3957 C      0  0  0         999    14
   10.3805    1.2209   21.6566 O      0  0  0         999  1621
    9.8986    3.0276   22.8600 N      0  0  0           1  1624
   11.1169    3.6704   22.4754 C      0  0  0         999    17
   11.9742    3.0231   21.6529 N      0  0  0         999    18
   13.1115    3.6734   21.3203 C      0  0  0         999    19
   13.3892    4.9760   21.8042 C      0  0  0         999    20
   12.5351    5.6208   22.6286 N      0  0  0         999  1344
   11.3974    4.9694   22.9646 C      0  0  0         999    22
    7.3932   -1.3003   22.5027 C      0  0  0         999    23
    5.9757   -5.1787   22.5891 H      0  0  0         999    24
    7.4084   -4.5979   23.2469 H      0  0  0         999    25
    8.0157   -2.2223   20.6747 H      0  0  0         999    26
    9.5601   -3.7859   21.4253 H      0  0  0         999    27
    8.8169   -3.9089   23.0059 H      0  0  0         999    28
   11.5985   -3.7971   22.8085 H      0  0  0         999    29
   13.3435   -2.3825   23.8019 H      0  0  0         999    30
   12.8612   -0.0376   24.3499 H      0  0  0         999    31
   10.6304    0.8935   23.9043 H      0  0  0         999    32
    8.0503    1.4380   23.7825 H      0  0  0         999    33
    7.5587    1.3613   22.0901 H      0  0  0         999    34
    9.2783    3.4794   23.4533 H      0  0  0         999    35
   13.8056    3.2024   20.6887 H      0  0  0         999    36
   14.2797    5.4513   21.5151 H      0  0  0         999    37
   10.7071    5.4376   23.6024 H      0  0  0         999    38
    6.6111   -0.7850   21.9648 H      0  0  0         999    39
    6.9867   -1.6414   23.4434 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 23  1  0
  4 26  1  0
  5  6  1  0
  5 27  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
 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 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 21 22  2  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
M  END
>  <Name>  (172)
BAR-COM-4e090d3a-21
 
>  <G-TOT>  (172)
-42.298
 
>  <RESIDUE_1>  (172)
ASN(142)A
 
>  <RESIDUE_2>  (172)
GLY(143)A
 
>  <RESIDUE_3>  (172)
GLU(166)A
 
>  <original SMILES>  (172)
NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1
 
>  <ref_mols>  (172)
x0434_0
 
>  <ref_pdb>  (172)
x1093_0
 
$$$$
GAB-REV-df64cf17-5
  THINK    52020    3D                        GAB-REV-DF64CF17-5(2)
 
 38 40                        999 V2000
    6.3574   -6.3551   20.5851 C      0  0  0         999     1
    6.4552   -6.3270   22.1047 C      0  0  0         999     2
    6.8453   -5.0212   22.5379 N      0  0  0           1  1309
    6.4759   -3.8731   21.7695 C      0  0  0         999     4
    5.7620   -4.0519   20.6321 N      0  0  0           1  1335
    5.4131   -2.9544   19.9221 C      0  0  0         999     6
    5.7599   -1.6440   20.3093 C      0  0  0         999     7
    6.5103   -1.4588   21.4837 C      0  0  0         999     8
    6.8971   -0.1503   21.9118 N      0  0  0         999     9
    7.6554    0.0139   23.1132 C      0  0  0         999    10
    8.5285    1.2245   22.9961 C      0  0  0         999    11
    8.0474    2.4801   23.4066 C      0  0  0         999    12
    8.8664    3.6188   23.2962 C      0  0  0         999    13
   10.1670    3.5026   22.7753 C      0  0  0         999    14
   11.1123    4.4540   22.5836 N      0  0  0           1  1822
   12.1640    3.8269   22.0539 N      0  0  0         999    16
   11.9563    2.4540   21.8971 C      0  0  0         999    17
   10.6605    2.2175   22.3548 C      0  0  0         999    18
    9.8311    1.1070   22.4755 C      0  0  0         999    19
    6.8683   -2.5973   22.2240 C      0  0  0         999    20
    5.3361   -0.4695   19.4836 C      0  0  0         999    21
    4.9824    0.5117   18.7943 N      0  0  0         999    22
    6.0634   -7.3392   20.2519 H      0  0  0         999    23
    7.3183   -6.1054   20.1597 H      0  0  0         999    24
    5.6233   -5.6327   20.2601 H      0  0  0         999    25
    7.1914   -7.0474   22.4299 H      0  0  0         999    26
    5.4950   -6.5761   22.5317 H      0  0  0         999    27
    7.3604   -4.9142   23.3528 H      0  0  0         999    28
    4.8577   -3.0849   19.0406 H      0  0  0         999    29
    6.6455    0.6260   21.3875 H      0  0  0         999    30
    8.2716   -0.8589   23.2706 H      0  0  0         999    31
    6.9826    0.1351   23.9496 H      0  0  0         999    32
    7.0761    2.5682   23.7957 H      0  0  0         999    33
    8.5058    4.5562   23.6031 H      0  0  0         999    34
   11.0394    5.3993   22.7894 H      0  0  0         999    35
   12.6335    1.7486   21.5150 H      0  0  0         999    36
   10.1826    0.1649   22.1729 H      0  0  0         999    37
    7.4240   -2.4991   23.1094 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 20  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 21  1  0
  8 20  2  0
  8  9  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 10 32  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 34  1  0
 14 18  1  0
 14 15  1  0
 15 16  1  0
 15 35  1  0
 16 17  2  0
 17 18  1  0
 17 36  1  0
 18 19  2  0
 19 37  1  0
 20 38  1  0
 21 22  3  0
M  END
>  <Name>  (173)
GAB-REV-df64cf17-5
 
>  <G-TOT>  (173)
-42.272
 
>  <RESIDUE_1>  (173)
ASN(142)A
 
>  <RESIDUE_2>  (173)
GLY(143)A
 
>  <RESIDUE_3>  (173)
GLN(189)A
 
>  <original SMILES>  (173)
CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1
 
>  <ref_mols>  (173)
x0305_0
 
>  <ref_pdb>  (173)
x1093_0
 
$$$$
LON-WEI-adc59df6-74
  THINK    52020    3D                        LON-WEI-ADC59DF6-74(7)
 
 49 50                        999 V2000
    5.1039    0.1736   17.5366 C      0  0  0         999     1
    5.6057   -0.3526   18.5061 C      0  0  0         999     2
    6.2254   -1.0027   19.7039 C      0  0  0         999     3
    5.7106   -2.2142   20.2085 C      0  0  0         999     4
    6.2252   -2.8423   21.2906 N      0  0  0           1  1335
    7.2833   -2.2709   21.9142 C      0  0  0         999     6
    7.8618   -1.0640   21.4706 C      0  0  0         999     7
    8.9812   -0.5047   22.1627 N      0  0  0         999     8
    9.5363    0.6528   21.7290 C      0  0  0         999     9
    9.0887    1.2093   20.7547 O      0  0  0           1  1621
   10.7039    1.2418   22.4571 C      0  0  0         999    11
   11.2522    2.3836   22.0288 C      0  0  0         999    12
    9.5147   -1.1669   23.3122 C      0  2  0         999    13
   10.9799   -0.8811   23.4234 C      0  0  0         999    14
   11.3518    0.0838   24.0479 O      0  0  0         999  1335
   11.8820   -1.6983   22.8283 N      0  0  0         999    16
   13.2804   -1.4201   22.9380 C      0  0  0         999    17
   14.0743   -2.4804   22.1863 C      0  0  0         999    18
   13.5720   -0.0507   22.3391 C      0  0  0         999    19
   13.6857   -1.4286   24.4060 C      0  0  0         999    20
    8.8170   -0.6707   24.5402 C      0  0  0         999    21
    9.4869   -0.6490   25.7742 C      0  0  0         999    22
    8.7847   -0.1803   26.8982 C      0  0  0         999    23
    7.4538    0.2558   26.7371 C      0  0  0         999    24
    6.8095    0.2397   25.5475 N      0  0  0           1  1823
    7.4824   -0.2218   24.4662 C      0  0  0         999    26
    7.3306   -0.4150   20.3442 C      0  0  0         999    27
    4.6692    0.6294   16.6966 H      0  0  0         999    28
    4.8889   -2.6497   19.7212 H      0  0  0         999    29
    7.6878   -2.7445   22.7594 H      0  0  0         999    30
   11.0927    0.7584   23.3045 H      0  0  0         999    31
   12.0714    2.7967   22.5394 H      0  0  0         999    32
   10.8637    2.8670   21.1815 H      0  0  0         999    33
    9.3621   -2.2319   23.2173 H      0  0  0         999    34
   11.5793   -2.4720   22.3277 H      0  0  0         999    35
   13.8745   -3.4563   22.6036 H      0  0  0         999    36
   15.1292   -2.2643   22.2699 H      0  0  0         999    37
   13.7882   -2.4706   21.1449 H      0  0  0         999    38
   13.0135    0.7093   22.8652 H      0  0  0         999    39
   14.6283    0.1591   22.4222 H      0  0  0         999    40
   13.2873   -0.0473   21.2972 H      0  0  0         999    41
   13.1275   -0.6794   24.9476 H      0  0  0         999    42
   14.7416   -1.2168   24.4871 H      0  0  0         999    43
   13.4822   -2.4016   24.8281 H      0  0  0         999    44
   10.4823   -0.9730   25.8550 H      0  0  0         999    45
    9.2437   -0.1552   27.8424 H      0  0  0         999    46
    6.9379    0.6099   27.5804 H      0  0  0         999    47
    6.9917   -0.2462   23.5382 H      0  0  0         999    48
    7.7462    0.4822   19.9908 H      0  0  0         999    49
  1  2  3  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7 27  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 11  1  0
  9 10  2  0
 11 12  2  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 21  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 19  1  0
 17 20  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 26 48  1  0
 27 49  1  0
M  END
>  <Name>  (174)
LON-WEI-adc59df6-74
 
>  <G-TOT>  (174)
-42.232
 
>  <RESIDUE_1>  (174)
GLY(143)A
 
>  <RESIDUE_2>  (174)
GLU(166)A
 
>  <RESIDUE_3>  (174)
GLN(189)A
 
>  <original SMILES>  (174)
C#Cc1cncc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1
 
>  <ref_mols>  (174)
x0072_0
 
>  <ref_pdb>  (174)
x1093_0
 
$$$$
JAR-IMP-ed466bb3-18
  THINK    52020    3D                        JAR-IMP-ED466BB3-18(52)
 
 50 52                        999 V2000
    5.8098   -4.6260   28.9610 C      0  0  0         999     1
    5.8523   -6.3114   28.2879 S      0  0  0         999     2
    5.4065   -7.2283   29.2914 O      0  0  0         999     3
    5.0022   -6.3977   27.1403 O      0  0  0         999     4
    7.7399   -6.7681   27.7685 N      0  0  0           3   331
    8.2072   -6.4794   26.4476 C      0  0  0         999     6
    9.5287   -6.7956   26.0831 C      0  0  0         999     7
    9.9895   -6.5106   24.7848 C      0  0  0         999     8
    9.1285   -5.9094   23.8494 C      0  0  0         999     9
    7.8049   -5.5926   24.2138 C      0  0  0         999    10
    6.8884   -4.9518   23.2198 C      0  0  0         999    11
    5.7524   -4.6807   23.5320 O      0  0  0         999  1823
    7.3783   -4.6466   21.8381 C      0  0  0         999    13
    6.6685   -3.4407   21.3072 C      0  0  0         999    14
    5.6355   -3.5790   20.6944 O      0  0  0           1  1335
    7.1800   -2.2027   21.5122 N      0  0  0         999    16
    6.4986   -1.0530   21.0007 C      0  0  0         999    17
    5.3020   -1.2084   20.2778 C      0  0  0         999    18
    4.6312   -0.0785   19.7732 C      0  0  0         999    19
    5.1560    1.2082   19.9911 C      0  0  0         999    20
    4.4979    2.3161   19.4959 F      0  0  0         999    21
    6.3540    1.3643   20.7147 C      0  0  0         999    22
    7.0238    0.2345   21.2198 C      0  0  0         999    23
    8.4004   -2.0452   22.2410 C      0  2  0         999    24
    9.5745   -2.0970   21.2889 C      0  0  0         999    25
   10.2743   -0.9424   21.2838 C      0  0  0         999    26
    9.6907    0.0845   22.2311 S      0  0  0         999    27
    9.2538    1.2251   21.4860 O      0  0  0           1  1621
   10.6395    0.4577   23.2338 O      0  0  0         999    29
    8.4602   -0.6233   22.8628 C      0  0  0         999    30
    7.3445   -5.8779   25.5121 C      0  0  0         999    31
    6.1441   -3.9211   28.2135 H      0  0  0         999    32
    4.7990   -4.3832   29.2554 H      0  0  0         999    33
    6.4576   -4.5683   29.8240 H      0  0  0         999    34
    8.3337   -7.1844   28.4132 H      0  0  0         999    35
   10.1721   -7.2445   26.7802 H      0  0  0         999    36
   10.9762   -6.7471   24.5136 H      0  0  0         999    37
    9.4728   -5.6977   22.8803 H      0  0  0         999    38
    8.4412   -4.4523   21.8687 H      0  0  0         999    39
    7.1852   -5.4918   21.1923 H      0  0  0         999    40
    4.9094   -2.1689   20.1141 H      0  0  0         999    41
    3.7380   -0.1957   19.2330 H      0  0  0         999    42
    6.7467    2.3245   20.8775 H      0  0  0         999    43
    7.9167    0.3516   21.7608 H      0  0  0         999    44
    8.4922   -2.8032   23.0054 H      0  0  0         999    45
    9.8170   -2.9326   20.7007 H      0  0  0         999    46
   11.1256   -0.7766   20.6914 H      0  0  0         999    47
    8.5948   -0.7002   23.9324 H      0  0  0         999    48
    7.5564   -0.0760   22.6375 H      0  0  0         999    49
    6.3569   -5.6432   25.7831 H      0  0  0         999    50
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 35  1  0
  6  7  1  0
  6 31  2  0
  7  8  2  0
  7 36  1  0
  8  9  1  0
  8 37  1  0
  9 10  2  0
  9 38  1  0
 10 11  1  0
 10 31  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 39  1  0
 13 40  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 20 22  2  0
 20 21  1  0
 22 23  1  0
 22 43  1  0
 23 44  1  0
 24 25  1  0
 24 30  1  0
 24 45  1  0
 25 26  2  0
 25 46  1  0
 26 27  1  0
 26 47  1  0
 27 30  1  0
 27 28  2  0
 27 29  2  0
 30 48  1  0
 30 49  1  0
 31 50  1  0
M  END
>  <Name>  (175)
JAR-IMP-ed466bb3-18
 
>  <G-TOT>  (175)
-42.182
 
>  <RESIDUE_1>  (175)
CYS(44)A
 
>  <RESIDUE_2>  (175)
GLY(143)A
 
>  <RESIDUE_3>  (175)
GLU(166)A
 
>  <original SMILES>  (175)
CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1
 
>  <ref_mols>  (175)
x0072_0
 
>  <ref_pdb>  (175)
x1093_0
 
$$$$
PAT-GYR-de8eec61-1
  THINK    52020    3D                        PAT-GYR-DE8EEC61-1(75)
 
 51 53                        999 V2000
    7.7260   -5.8511   20.5131 O      0  0  0           1   312
    7.4958   -5.2489   21.5352 C      0  0  0         999     2
    6.6398   -5.7674   22.4493 N      0  0  0           1  1309
    6.0151   -7.0282   22.1938 C      0  0  0         999     4
    4.6664   -7.0625   22.8425 C      0  0  0         999     5
    3.5354   -6.6125   22.1378 C      0  0  0         999     6
    2.2671   -6.6437   22.7470 C      0  0  0         999     7
    2.1288   -7.1246   24.0612 C      0  0  0         999     8
    3.2602   -7.5756   24.7675 C      0  0  0         999     9
    4.5282   -7.5452   24.1577 C      0  0  0         999    10
    8.1554   -3.9293   21.7916 C      0  0  0         999    11
    8.6900   -2.8611   21.9995 C      0  0  0         999    12
    9.3500   -1.5419   22.2557 C      0  0  0         999    13
   10.4626   -1.4670   23.1132 C      0  0  0         999    14
   11.0830   -0.2271   23.3557 C      0  0  0         999    15
   10.5915    0.9386   22.7411 C      0  0  0         999    16
   11.2522    2.2571   22.9996 C      0  0  0         999    17
   10.2852    3.3066   22.9058 N      0  0  0           1  1624
   10.6744    4.5394   22.4967 C      0  0  0         999    19
    9.8715    5.4413   22.4492 O      0  0  0         999    20
   11.9635    4.7602   22.1413 N      0  0  0         999    21
   13.0735    3.7168   22.1555 C      0  0  0         999    22
   14.2025    4.1692   23.0727 C      0  0  0         999    23
   14.7747    5.4929   22.5808 O      0  0  0         999    24
   13.6871    6.5596   22.5721 C      0  0  0         999    25
   12.5511    6.1381   21.6486 C      0  0  0         999    26
    9.4773    0.8647   21.8828 C      0  0  0         999    27
    8.8577   -0.3753   21.6393 C      0  0  0         999    28
    6.4523   -5.2868   23.2708 H      0  0  0         999    29
    6.6281   -7.8204   22.5983 H      0  0  0         999    30
    5.9061   -7.1663   21.1281 H      0  0  0         999    31
    3.6373   -6.2526   21.1565 H      0  0  0         999    32
    1.4232   -6.3075   22.2197 H      0  0  0         999    33
    1.1820   -7.1482   24.5157 H      0  0  0         999    34
    3.1578   -7.9344   25.7493 H      0  0  0         999    35
    5.3722   -7.8829   24.6840 H      0  0  0         999    36
   10.8304   -2.3369   23.5725 H      0  0  0         999    37
   11.9136   -0.1726   23.9961 H      0  0  0         999    38
   11.6843    2.2544   23.9896 H      0  0  0         999    39
   12.0308    2.4188   22.2677 H      0  0  0         999    40
    9.3572    3.1377   23.1327 H      0  0  0         999    41
   12.6773    2.7771   22.5120 H      0  0  0         999    42
   13.4560    3.5874   21.1534 H      0  0  0         999    43
   14.9826    3.4218   23.0767 H      0  0  0         999    44
   13.8211    4.2949   24.0756 H      0  0  0         999    45
   14.1041    7.4939   22.2239 H      0  0  0         999    46
   13.3043    6.6893   23.5739 H      0  0  0         999    47
   11.7738    6.8881   21.6695 H      0  0  0         999    48
   12.9250    6.0322   20.6405 H      0  0  0         999    49
    9.1095    1.7348   21.4243 H      0  0  0         999    50
    8.0279   -0.4304   20.9976 H      0  0  0         999    51
  1  2  2  0
  2 11  1  0
  2  3  1  0
  3  4  1  0
  3 29  1  0
  4  5  1  0
  4 30  1  0
  4 31  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 36  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 13 28  2  0
 14 15  2  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 16 17  1  0
 16 27  2  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 25 26  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 28  1  0
 27 50  1  0
 28 51  1  0
M  END
>  <Name>  (176)
PAT-GYR-de8eec61-1
 
>  <G-TOT>  (176)
-42.083
 
>  <RESIDUE_1>  (176)
HIS(41)A
 
>  <RESIDUE_2>  (176)
ASN(142)A
 
>  <RESIDUE_3>  (176)
GLU(166)A
 
>  <original SMILES>  (176)
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1
 
>  <ref_mols>  (176)
x0161_0
 
>  <ref_pdb>  (176)
x1093_0
 
$$$$
BAR-COM-5694a99d-5
  THINK    52020    3D                        BAR-COM-5694A99D-5(49)
 
 43 45                        999 V2000
    9.2538    1.4075   21.7186 O      0  0  0           1  1621
    8.5153    0.6592   21.1237 C      0  0  0         999     2
    8.1580    0.9339   19.8458 N      0  0  0         999     3
    7.2606    0.0636   19.1515 C      0  0  0         999     4
    6.7422   -1.0743   19.7910 C      0  0  0         999     5
    5.8693   -1.9010   19.0620 C      0  0  0         999     6
    5.5449   -1.5481   17.7363 C      0  0  0         999     7
    6.0402   -0.4493   17.1215 N      0  0  0           1  1344
    6.8896    0.3417   17.8199 C      0  0  0         999     9
    8.0442   -0.4550   21.7342 N      0  0  0         999    10
    8.4159   -0.7416   23.0851 C      0  0  0         999    11
    9.2823    0.1247   23.7746 C      0  0  0         999    12
    9.6495   -0.1567   25.1033 C      0  0  0         999    13
    9.1509   -1.3047   25.7435 C      0  0  0         999    14
    8.2833   -2.1728   25.0541 C      0  0  0         999    15
    7.9151   -1.8908   23.7256 C      0  0  0         999    16
    6.9908   -2.8130   22.9933 C      0  0  0         999    17
    7.7992   -3.8893   22.2809 C      0  0  0         999    18
    6.8659   -4.8335   21.5346 C      0  0  0         999    19
    5.8827   -4.2027   20.7503 O      0  0  0           1  1309
    7.6710   -5.9440   20.8103 C      0  0  0         999    21
    7.0466   -6.9797   21.6733 N      0  0  0         999  1823
    6.3388   -5.9457   22.4784 C      0  0  0         999    23
    8.5110    1.7210   19.4021 H      0  0  0         999    24
    6.9989   -1.3010   20.7836 H      0  0  0         999    25
    5.4657   -2.7670   19.4979 H      0  0  0         999    26
    4.8877   -2.1674   17.2005 H      0  0  0         999    27
    7.2866    1.1939   17.3522 H      0  0  0         999    28
    7.4549   -1.0583   21.2551 H      0  0  0         999    29
    9.6556    0.9825   23.2975 H      0  0  0         999    30
   10.2968    0.4912   25.6171 H      0  0  0         999    31
    9.4251   -1.5144   26.7352 H      0  0  0         999    32
    7.9108   -3.0308   25.5311 H      0  0  0         999    33
    6.3163   -3.2780   23.6970 H      0  0  0         999    34
    6.4219   -2.2506   22.2675 H      0  0  0         999    35
    8.3690   -4.4494   23.0077 H      0  0  0         999    36
    8.4744   -3.4239   21.5782 H      0  0  0         999    37
    5.3620   -4.8934   20.3337 H      0  0  0         999    38
    7.3380   -6.0497   19.7883 H      0  0  0         999    39
    8.7420   -5.8601   20.9217 H      0  0  0         999    40
    7.7406   -7.4408   22.2262 H      0  0  0         999    41
    5.2687   -6.0532   22.3791 H      0  0  0         999    42
    6.6843   -5.8634   23.4984 H      0  0  0         999    43
  1  2  2  0
  2  3  1  0
  2 10  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  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
 15 33  1  0
 16 17  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 21  1  0
 19 23  1  0
 19 20  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END
>  <Name>  (177)
BAR-COM-5694a99d-5
 
>  <G-TOT>  (177)
-42.066
 
>  <RESIDUE_1>  (177)
ASN(142)A
 
>  <RESIDUE_2>  (177)
SER(144)A
 
>  <RESIDUE_3>  (177)
GLU(166)A
 
>  <original SMILES>  (177)
O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1
 
>  <ref_mols>  (177)
x0434_0
 
>  <ref_pdb>  (177)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-19
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-19(32)
 
 59 60                        999 V2000
    5.0130   -1.8480   18.9637 C      0  0  0         999     1
    5.6599   -1.9323   20.1307 C      0  0  0         999     2
    7.0014   -1.2874   20.2912 C      0  0  0         999     3
    7.4940   -0.6808   19.3700 O      0  0  0         999     4
    7.6630   -1.3842   21.4697 N      0  0  0         999     5
    8.9471   -0.7713   21.6115 C      0  2  0         999     6
    9.0397    0.5168   20.7522 C      0  0  0         999     7
    9.1802    1.3425   21.9794 N      0  0  0           1  1621
    8.0654    2.2612   22.1051 C      0  0  0         999     9
    8.2220    3.1007   23.3661 C      0  0  0         999    10
    8.0271    3.1780   20.8895 C      0  0  0         999    11
    6.7660    1.4708   22.1828 C      0  0  0         999    12
    8.9802    0.1548   22.8553 C      0  0  0         999    13
    7.0804   -2.0950   22.5653 C      0  2  0         999    14
    7.4643   -3.5399   22.4889 C      0  0  0         999    15
    8.5205   -3.8490   21.9907 O      0  0  0         999    16
    6.6335   -4.4936   22.9749 N      0  0  0           1  1309
    7.0056   -5.8722   22.8991 C      0  0  0         999    18
    5.9080   -6.7336   23.5097 C      0  0  0         999    19
    8.3036   -6.0886   23.6658 C      0  0  0         999    20
    7.2061   -6.2642   21.4411 C      0  0  0         999    21
    7.5768   -1.5162   23.8535 C      0  0  0         999    22
    8.7325   -2.0322   24.4623 C      0  0  0         999    23
    9.1516   -1.4583   25.6754 C      0  0  0         999    24
    8.4073   -0.3906   26.2172 C      0  0  0         999    25
    7.2969    0.1100   25.6285 N      0  0  0           1  1823
    6.8866   -0.4496   24.4651 C      0  0  0         999    27
    4.0721   -2.3003   18.8512 H      0  0  0         999    28
    5.4459   -1.3297   18.1597 H      0  0  0         999    29
    5.2270   -2.4506   20.9347 H      0  0  0         999    30
    9.7874   -1.4436   21.5196 H      0  0  0         999    31
    9.9558    0.5270   20.1803 H      0  0  0         999    32
    8.1527    0.7291   20.1737 H      0  0  0         999    33
    8.2505    2.4601   24.2351 H      0  0  0         999    34
    7.3871    3.7807   23.4496 H      0  0  0         999    35
    9.1402    3.6664   23.3080 H      0  0  0         999    36
    7.9162    2.5926   19.9888 H      0  0  0         999    37
    7.1926    3.8578   20.9799 H      0  0  0         999    38
    8.9458    3.7435   20.8383 H      0  0  0         999    39
    6.6446    0.8711   21.2927 H      0  0  0         999    40
    5.9351    2.1553   22.2696 H      0  0  0         999    41
    6.7904    0.8256   23.0485 H      0  0  0         999    42
    9.8637   -0.0346   23.4468 H      0  0  0         999    43
    8.0610    0.1704   23.4221 H      0  0  0         999    44
    6.0050   -2.0054   22.5213 H      0  0  0         999    45
    5.7863   -4.2411   23.3741 H      0  0  0         999    46
    4.9823   -6.5876   22.9729 H      0  0  0         999    47
    6.1951   -7.7731   23.4525 H      0  0  0         999    48
    5.7694   -6.4567   24.5443 H      0  0  0         999    49
    9.0893   -5.4817   23.2405 H      0  0  0         999    50
    8.5843   -7.1298   23.6081 H      0  0  0         999    51
    8.1588   -5.8134   24.7001 H      0  0  0         999    52
    7.9833   -5.6583   20.9993 H      0  0  0         999    53
    7.4887   -7.3052   21.3858 H      0  0  0         999    54
    6.2837   -6.1143   20.8998 H      0  0  0         999    55
    9.2673   -2.8226   24.0247 H      0  0  0         999    56
   10.0049   -1.8190   26.1698 H      0  0  0         999    57
    8.7302    0.0364   27.1205 H      0  0  0         999    58
    6.0222   -0.0750   24.0014 H      0  0  0         999    59
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 34  1  0
 10 35  1  0
 10 36  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 43  1  0
 13 44  1  0
 14 15  1  0
 14 22  1  0
 14 45  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 46  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 56  1  0
 24 25  1  0
 24 57  1  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 27 59  1  0
M  END
>  <Name>  (178)
ERI-UCB-fbdd3ea1-19
 
>  <G-TOT>  (178)
-42.065
 
>  <RESIDUE_1>  (178)
ASN(142)A
 
>  <RESIDUE_2>  (178)
GLU(166)A
 
>  <RESIDUE_3>  (178)
GLN(189)A
 
>  <original SMILES>  (178)
C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (178)
x0072_0
 
>  <ref_pdb>  (178)
x1093_0
 
$$$$
JOH-CHE-3504ac3d-2
  THINK    52020    3D                        JOH-CHE-3504AC3D-2(2)
 
 46 48                        999 V2000
    5.8008    2.1810   21.0437 C      0  0  0         999     1
    6.0534    3.6213   21.3930 C      0  0  0         999     2
    5.2010    4.2644   21.9694 O      0  0  0           3  1628
    7.2375    4.2013   21.0597 N      0  0  0         999     4
    7.4685    5.5762   21.3979 C      0  0  0         999     5
    8.0951    5.6727   22.7894 C      0  0  0         999     6
    9.4066    4.9482   22.7804 C      0  0  0         999     7
   10.6557    5.5083   22.4798 C      0  0  0         999     8
   11.6045    4.4835   22.5839 N      0  0  0           1  1822
   10.9662    3.2865   22.9549 C      0  0  0         999    10
   11.4499    1.9839   23.1959 C      0  0  0         999    11
   13.0408    1.4439   23.1085 S      0  0  0         999    12
   12.6319   -0.1394   23.5359 C      0  0  0         999    13
   11.2765   -0.2871   23.7544 C      0  0  0         999    14
   10.5760    0.9713   23.5529 C      0  0  0         999    15
    9.1765    1.2127   23.6860 C      0  0  0         999    16
    8.0571   -0.1122   24.1506 Cl     0  0  0         999    17
    8.6906    2.5157   23.4454 C      0  0  0         999    18
    9.5859    3.5532   23.0806 C      0  0  0         999    19
   13.6248   -1.2551   23.6645 C      0  0  0         999    20
   13.7722   -1.9551   22.3105 C      0  0  0         999    21
   14.2719   -0.9632   21.2621 C      0  0  0         999    22
   14.4168   -1.6518   19.9291 C      0  0  0         999    23
   14.2596   -0.9915   18.8711 N      0  0  0         999    24
   14.7197   -2.9787   19.8699 N      0  0  0           1   309
    6.6677    1.7698   20.5341 H      0  0  0         999    26
    5.6157    1.6181   21.9534 H      0  0  0         999    27
    4.9342    2.1132   20.3955 H      0  0  0         999    28
    7.9251    3.6883   20.5960 H      0  0  0         999    29
    8.1393    6.0194   20.6701 H      0  0  0         999    30
    6.5255    6.1127   21.3898 H      0  0  0         999    31
    7.4337    5.2127   23.5199 H      0  0  0         999    32
    8.2549    6.7151   23.0497 H      0  0  0         999    33
   10.8477    6.5135   22.2229 H      0  0  0         999    34
   12.5579    4.5903   22.4243 H      0  0  0         999    35
   10.8084   -1.1934   24.0315 H      0  0  0         999    36
    7.6618    2.7140   23.5366 H      0  0  0         999    37
   14.5846   -0.8490   23.9700 H      0  0  0         999    38
   13.2756   -1.9677   24.4066 H      0  0  0         999    39
   12.8080   -2.3495   22.0012 H      0  0  0         999    40
   14.4827   -2.7707   22.3990 H      0  0  0         999    41
   13.5620   -0.1481   21.1714 H      0  0  0         999    42
   15.2356   -0.5683   21.5697 H      0  0  0         999    43
   14.3528   -1.4267   18.0065 H      0  0  0         999    44
   14.8143   -3.4171   19.0059 H      0  0  0         999    45
   14.8396   -3.4864   20.6919 H      0  0  0         999    46
  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 30  1  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  2  0
  7 19  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 19  2  0
 11 15  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 20  1  0
 14 15  1  0
 14 36  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 18 37  1  0
 20 21  1  0
 20 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  2  0
 23 25  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
M  END
>  <Name>  (179)
JOH-CHE-3504ac3d-2
 
>  <G-TOT>  (179)
-41.938
 
>  <RESIDUE_1>  (179)
HIS(41)A
 
>  <RESIDUE_2>  (179)
GLU(166)A
 
>  <RESIDUE_3>  (179)
GLN(189)A
 
>  <original SMILES>  (179)
CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12
 
>  <ref_mols>  (179)
x0072_0,x0104_0,x0991_0
 
>  <ref_pdb>  (179)
x1093_0
 
$$$$
LON-WEI-adc59df6-39
  THINK    52020    3D                        LON-WEI-ADC59DF6-39(3)
 
 62 64                        999 V2000
    5.6023   -1.1120   18.6625 C      0  0  0         999     1
    6.0141   -0.7976   19.8949 C      0  0  0         999     2
    6.2775   -1.8786   20.8966 C      0  0  0         999     3
    6.1217   -3.0368   20.5902 O      0  0  0           1  1335
    6.6915   -1.5554   22.1457 N      0  0  0         999     5
    6.9451   -2.5863   23.1037 C      0  0  0         999     6
    6.7637   -3.9352   22.7508 C      0  0  0         999     7
    7.0121   -4.9496   23.6937 C      0  0  0         999     8
    7.4424   -4.6161   24.9900 C      0  0  0         999     9
    7.7066   -5.6959   25.9927 C      0  0  0         999    10
    8.1577   -5.0744   27.3080 C      0  0  0         999    11
    6.4312   -6.4959   26.2225 C      0  0  0         999    12
    8.7975   -6.6200   25.4677 C      0  0  0         999    13
    7.6245   -3.2658   25.3443 C      0  0  0         999    14
    7.3768   -2.2513   24.4011 C      0  0  0         999    15
    6.8742   -0.1837   22.5060 C      0  1  0         999    16
    8.2797    0.2337   22.2031 C      0  0  0         999    17
    8.5403    0.7038   21.1214 O      0  0  0           1  1621
    9.2515    0.0852   23.1354 N      0  0  0         999    19
   10.5925    0.4859   22.8404 C      0  0  0         999    20
   11.3495   -0.7069   22.2320 C      0  0  0         999    21
   12.8916   -0.5367   22.2657 C      0  0  0         999    22
   13.3771   -0.0258   23.4768 O      0  0  0         999    23
   12.7866    1.1277   24.0114 C      0  0  0         999    24
   11.2390    1.0480   24.1152 C      0  0  0         999    25
    6.6102   -0.0147   23.9699 C      0  0  0         999    26
    5.6902   -0.8506   24.6237 C      0  0  0         999    27
    5.4736   -0.6461   25.9978 C      0  0  0         999    28
    6.1923    0.3721   26.6568 C      0  0  0         999    29
    7.0821    1.1742   26.0285 N      0  0  0           1  1823
    7.2836    0.9845   24.7023 C      0  0  0         999    31
    5.4178   -0.3527   17.9606 H      0  0  0         999    32
    5.4632   -2.1181   18.3960 H      0  0  0         999    33
    6.1531    0.2087   20.1613 H      0  0  0         999    34
    6.4423   -4.1858   21.7831 H      0  0  0         999    35
    6.8762   -5.9568   23.4290 H      0  0  0         999    36
    8.3499   -5.8491   28.0358 H      0  0  0         999    37
    7.3832   -4.4191   27.6787 H      0  0  0         999    38
    9.0606   -4.5049   27.1440 H      0  0  0         999    39
    6.6111   -7.2781   26.9449 H      0  0  0         999    40
    5.6578   -5.8386   26.5915 H      0  0  0         999    41
    6.1119   -6.9364   25.2895 H      0  0  0         999    42
    8.9953   -7.4028   26.1850 H      0  0  0         999    43
    9.7000   -6.0503   25.3014 H      0  0  0         999    44
    8.4755   -7.0608   24.5358 H      0  0  0         999    45
    7.9449   -3.0158   26.3125 H      0  0  0         999    46
    7.5142   -1.2444   24.6652 H      0  0  0         999    47
    6.1871    0.4308   21.9433 H      0  0  0         999    48
    9.0383   -0.2926   24.0031 H      0  0  0         999    49
   10.5555    1.2746   22.1035 H      0  0  0         999    50
   11.0316   -0.8419   21.2087 H      0  0  0         999    51
   11.0918   -1.5951   22.7895 H      0  0  0         999    52
   13.3556   -1.4934   22.0758 H      0  0  0         999    53
   13.1754    0.1407   21.4740 H      0  0  0         999    54
   13.1965    1.3102   24.9938 H      0  0  0         999    55
   13.0412    1.9639   23.3770 H      0  0  0         999    56
   10.8456    2.0355   24.3062 H      0  0  0         999    57
   10.9810    0.4069   24.9451 H      0  0  0         999    58
    5.1796   -1.6054   24.1021 H      0  0  0         999    59
    4.7877   -1.2418   26.5243 H      0  0  0         999    60
    6.0290    0.5147   27.6841 H      0  0  0         999    61
    7.9666    1.6050   24.2009 H      0  0  0         999    62
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 14  2  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 43  1  0
 13 44  1  0
 13 45  1  0
 14 15  1  0
 14 46  1  0
 15 47  1  0
 16 17  1  0
 16 26  1  0
 16 48  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 49  1  0
 20 21  1  0
 20 25  1  0
 20 50  1  0
 21 22  1  0
 21 51  1  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 22 54  1  0
 23 24  1  0
 24 25  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 31 62  1  0
M  END
>  <Name>  (180)
LON-WEI-adc59df6-39
 
>  <G-TOT>  (180)
-41.898
 
>  <RESIDUE_1>  (180)
GLY(143)A
 
>  <RESIDUE_2>  (180)
GLU(166)A
 
>  <RESIDUE_3>  (180)
GLN(189)A
 
>  <original SMILES>  (180)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1
 
>  <ref_mols>  (180)
x0072_0
 
>  <ref_pdb>  (180)
x1093_0
 
$$$$
CHA-KIN-ceadbd93-2
  THINK    52020    3D                        CHA-KIN-CEADBD93-2(5)
 
 38 39                        999 V2000
    8.7343    0.8929   20.6603 O      0  0  0           1  1621
    8.3012    0.0739   21.4354 C      0  0  0         999     2
    7.3650   -0.8166   21.0272 N      0  0  0         999     3
    6.8899   -0.7869   19.6788 C      0  0  0         999     4
    7.3912    0.1605   18.7631 C      0  0  0         999     5
    6.9738    0.2398   17.4786 N      0  0  0           1  1344
    6.0268   -0.6348   17.0626 C      0  0  0         999     7
    5.4777   -1.6167   17.9125 C      0  0  0         999     8
    5.9149   -1.7020   19.2443 C      0  0  0         999     9
    5.3597   -2.7362   20.1734 C      0  0  0         999    10
    6.3411   -3.1016   21.1132 O      0  0  0           1  1335
    8.7986    0.0427   22.8470 C      0  0  0         999    12
   10.2402    0.5320   22.8932 C      0  0  0         999    13
   10.7433    0.4907   24.3302 C      0  0  0         999    14
   12.1964    0.9432   24.3864 C      0  0  0         999    15
   13.0614    0.0248   23.5332 C      0  0  0         999    16
   12.5884    0.0600   22.0860 C      0  0  0         999    17
   11.1404   -0.4041   21.9999 C      0  0  0         999    18
    7.0172   -1.4743   21.6496 H      0  0  0         999    19
    8.1233    0.8367   19.0936 H      0  0  0         999    20
    5.6890   -0.5795   16.0699 H      0  0  0         999    21
    4.7471   -2.2793   17.5524 H      0  0  0         999    22
    4.5018   -2.3313   20.6896 H      0  0  0         999    23
    5.0617   -3.6063   19.6071 H      0  0  0         999    24
    5.9545   -3.7633   21.6914 H      0  0  0         999    25
    8.7512   -0.9691   23.2217 H      0  0  0         999    26
    8.1816    0.6828   23.4602 H      0  0  0         999    27
   10.2906    1.5447   22.5212 H      0  0  0         999    28
   10.1401    1.1470   24.9398 H      0  0  0         999    29
   10.6677   -0.5185   24.7072 H      0  0  0         999    30
   12.5418    0.9122   25.4092 H      0  0  0         999    31
   12.2714    1.9540   24.0135 H      0  0  0         999    32
   14.0890    0.3533   23.5823 H      0  0  0         999    33
   12.9899   -0.9853   23.9089 H      0  0  0         999    34
   13.2096   -0.5925   21.4904 H      0  0  0         999    35
   12.6642    1.0692   21.7090 H      0  0  0         999    36
   10.8067   -0.3509   20.9741 H      0  0  0         999    37
   11.0652   -1.4221   22.3525 H      0  0  0         999    38
  1  2  2  0
  2 12  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 20  1  0
  6  7  1  0
  7  8  2  0
  7 21  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 11  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 13  1  0
 12 26  1  0
 12 27  1  0
 13 14  1  0
 13 18  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
M  END
>  <Name>  (181)
CHA-KIN-ceadbd93-2
 
>  <G-TOT>  (181)
-41.875
 
>  <RESIDUE_1>  (181)
GLY(143)A
 
>  <RESIDUE_2>  (181)
SER(144)A
 
>  <RESIDUE_3>  (181)
GLU(166)A
 
>  <original SMILES>  (181)
O=C(CC1CCCCC1)Nc1cnccc1CO
 
>  <ref_mols>  (181)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (181)
x1093_0
 
$$$$
AGN-NEW-c7b24fe3-4
  THINK    52020    3D                        AGN-NEW-C7B24FE3-4(2)
 
 29 30                        999 V2000
    5.5566   -3.1297   20.2177 N      0  0  0           1  1335
    5.9617   -2.1009   19.6346 C      0  0  0         999     2
    6.4468   -0.8688   18.9364 C      0  0  0         999     3
    6.0505   -0.6435   17.6607 N      0  0  0           1  1344
    6.4909    0.4792   17.0477 C      0  0  0         999     5
    7.3397    1.4155   17.6724 C      0  0  0         999     6
    7.7602    1.1766   18.9925 C      0  0  0         999     7
    7.2991    0.0139   19.6310 C      0  0  0         999     8
    7.6912   -0.2728   20.9760 N      0  0  0         999     9
    8.5040    0.5829   21.6418 C      0  0  0         999    10
    8.8974    1.5879   21.0991 O      0  0  0           1  1621
    8.9144    0.2828   23.0498 C      0  0  0         999    12
   10.1797   -0.5173   23.0459 C      0  0  0         999    13
   10.1230   -1.9218   23.0136 C      0  0  0         999    14
   11.3114   -2.6749   23.0110 C      0  0  0         999    15
   12.5574   -2.0242   23.0405 C      0  0  0         999    16
   12.6152   -0.6181   23.0728 C      0  0  0         999    17
   14.1945    0.2085   23.1116 Cl     0  0  0         999    18
   11.4267    0.1351   23.0745 C      0  0  0         999    19
    6.1860    0.6618   16.0597 H      0  0  0         999    20
    7.6527    2.2770   17.1602 H      0  0  0         999    21
    8.3997    1.8473   19.4862 H      0  0  0         999    22
    7.3753   -1.0798   21.4117 H      0  0  0         999    23
    9.0774    1.2089   23.5810 H      0  0  0         999    24
    8.1340   -0.2805   23.5397 H      0  0  0         999    25
    9.1931   -2.4089   22.9915 H      0  0  0         999    26
   11.2678   -3.7238   22.9869 H      0  0  0         999    27
   13.4441   -2.5866   23.0385 H      0  0  0         999    28
   11.4700    1.1840   23.0971 H      0  0  0         999    29
  1  2  3  0
  2  3  1  0
  3  8  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 20  1  0
  6  7  1  0
  6 21  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 24  1  0
 12 25  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 26  1  0
 15 16  1  0
 15 27  1  0
 16 17  2  0
 16 28  1  0
 17 19  1  0
 17 18  1  0
 19 29  1  0
M  END
>  <Name>  (182)
AGN-NEW-c7b24fe3-4
 
>  <G-TOT>  (182)
-41.853
 
>  <RESIDUE_1>  (182)
GLY(143)A
 
>  <RESIDUE_2>  (182)
SER(144)A
 
>  <RESIDUE_3>  (182)
GLU(166)A
 
>  <original SMILES>  (182)
N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (182)
x0434_0
 
>  <ref_pdb>  (182)
x1093_0
 
$$$$
JOR-UNI-61e7b1d5-20
  THINK    52020    3D                        JOR-UNI-61E7B1D5-20(20)
 
 47 49                        999 V2000
    6.9122   -5.6814   20.4697 N      0  0  0           1   312
    7.5362   -4.8927   21.2120 C      0  0  0         999     2
    8.2836   -3.9481   22.1010 C      0  0  0         999     3
    8.9156   -4.4261   23.2624 C      0  0  0         999     4
    9.6173   -3.5385   24.0988 C      0  0  0         999     5
    9.6875   -2.1723   23.7743 C      0  0  0         999     6
    9.0550   -1.6928   22.6116 C      0  0  0         999     7
    9.1249   -0.3033   22.2811 N      0  0  0         999     8
    9.8156    0.6034   23.1448 C      0  0  0         999     9
   11.2749    0.7039   22.7208 C      0  0  0         999    10
   12.0146    1.6389   23.6687 C      0  0  0         999    11
   13.4844    1.7204   23.2781 C      0  0  0         999    12
   14.1202    0.3384   23.3509 C      0  0  0         999    13
   13.4080   -0.6134   22.3990 C      0  0  0         999    14
   11.9372   -0.7254   22.7782 C      0  0  0         999    15
    8.5368    0.1543   21.1494 C      0  0  0         999    16
    8.5936    1.3280   20.8688 O      0  0  0           1  1621
    7.8841   -0.7068   20.3317 N      0  0  0         999    18
    7.2623   -0.2263   19.1370 C      0  0  0         999    19
    7.3264    1.1365   18.8040 C      0  0  0         999    20
    6.6923    1.5575   17.6218 C      0  0  0         999    21
    6.0361    0.5996   16.8223 C      0  0  0         999    22
    5.9783   -0.7141   17.1403 N      0  0  0           1  1344
    6.5800   -1.1185   18.2846 C      0  0  0         999    24
    8.3542   -2.5805   21.7747 C      0  0  0         999    25
    8.8639   -5.4462   23.5058 H      0  0  0         999    26
   10.0888   -3.8967   24.9659 H      0  0  0         999    27
   10.2112   -1.5102   24.3987 H      0  0  0         999    28
    9.7615    0.2419   24.1611 H      0  0  0         999    29
    9.3554    1.5786   23.0847 H      0  0  0         999    30
   11.3333    1.0895   21.7137 H      0  0  0         999    31
   11.5748    2.6239   23.6158 H      0  0  0         999    32
   11.9326    1.2637   24.6781 H      0  0  0         999    33
   13.9982    2.3872   23.9547 H      0  0  0         999    34
   13.5666    2.0998   22.2703 H      0  0  0         999    35
   15.1619    0.4084   23.0745 H      0  0  0         999    36
   14.0420   -0.0390   24.3598 H      0  0  0         999    37
   13.8681   -1.5888   22.4572 H      0  0  0         999    38
   13.4901   -0.2383   21.3896 H      0  0  0         999    39
   11.4358   -1.3817   22.0822 H      0  0  0         999    40
   11.8507   -1.1243   23.7781 H      0  0  0         999    41
    7.8387   -1.6493   20.5569 H      0  0  0         999    42
    7.8326    1.8204   19.4192 H      0  0  0         999    43
    6.7074    2.5686   17.3391 H      0  0  0         999    44
    5.5699    0.9210   15.9380 H      0  0  0         999    45
    6.5367   -2.1344   18.5467 H      0  0  0         999    46
    7.8837   -2.2229   20.9068 H      0  0  0         999    47
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  6  7  2  0
  6 28  1  0
  7 25  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 29  1  0
  9 30  1  0
 10 11  1  0
 10 15  1  0
 10 31  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
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 24 46  1  0
 25 47  1  0
M  END
>  <Name>  (183)
JOR-UNI-61e7b1d5-20
 
>  <G-TOT>  (183)
-41.847
 
>  <RESIDUE_1>  (183)
HIS(41)A
 
>  <RESIDUE_2>  (183)
SER(144)A
 
>  <RESIDUE_3>  (183)
GLU(166)A
 
>  <original SMILES>  (183)
N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (183)
x0305_0,x0434_0
 
>  <ref_pdb>  (183)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-1
  THINK    52020    3D                        BEN-VAN-D2B455E2-1(41)
 
 52 54                        999 V2000
    3.5948   -6.8530   23.3694 C      0  0  0         999     1
    3.7929   -6.4609   22.1064 C      0  0  0         999     2
    5.1167   -5.8933   21.6977 C      0  0  0         999     3
    5.3002   -5.5515   20.5535 O      0  0  0         999   312
    6.1092   -5.7634   22.6112 N      0  0  0           1  1309
    7.3076   -5.2496   22.2414 C      0  0  0         999     6
    7.4956   -4.9063   21.0986 O      0  0  0           1   312
    8.3962   -5.1106   23.2597 C      0  1  0         999     8
    8.2705   -6.2351   24.3088 C      0  0  0         999     9
    8.3589   -5.5891   25.7077 C      0  0  0         999    10
    8.4458   -4.0602   25.5099 C      0  0  0         999    11
    8.2343   -3.7733   24.0105 C      0  2  0         999    12
    9.2698   -2.8022   23.5345 C      0  0  0         999    13
   10.4962   -3.1620   23.0280 C      0  0  0         999    14
   11.4102   -1.8230   22.5895 S      0  0  0         999    15
   10.2238   -0.7277   23.0512 C      0  0  0         999    16
    9.1081   -1.3594   23.5483 C      0  0  0         999    17
    7.9390   -0.6825   24.0184 N      0  0  0         999    18
    7.8792    0.7459   23.9819 C      0  0  0         999    19
    8.9501    1.5027   23.4738 C      0  0  0         999    20
    8.8388    2.9080   23.4471 C      0  0  0         999    21
    9.9304    3.6678   22.9211 N      0  0  0           1  1624
   11.0963    2.9998   22.4318 C      0  0  0         999    23
   12.3156    3.8927   22.6203 C      0  0  0         999    24
    7.7486    3.5718   23.8959 N      0  0  0         999    25
    6.7214    2.8440   24.3951 C      0  0  0         999    26
    6.7497    1.4351   24.4522 C      0  0  0         999    27
    5.5837    0.6795   25.0105 C      0  0  0         999    28
    4.6104    0.0485   25.4766 N      0  0  0         999  1823
    2.6662   -7.2511   23.6561 H      0  0  0         999    30
    4.3676   -6.7628   24.0745 H      0  0  0         999    31
    3.0200   -6.5512   21.4012 H      0  0  0         999    32
    5.9617   -6.0379   23.5301 H      0  0  0         999    33
    9.3630   -5.1543   22.7803 H      0  0  0         999    34
    9.0808   -6.9382   24.1837 H      0  0  0         999    35
    7.3227   -6.7409   24.1956 H      0  0  0         999    36
    7.4716   -5.8306   26.2744 H      0  0  0         999    37
    9.2370   -5.9460   26.2254 H      0  0  0         999    38
    7.6690   -3.5765   26.0838 H      0  0  0         999    39
    9.4152   -3.7010   25.8225 H      0  0  0         999    40
    7.2453   -3.3720   23.8452 H      0  0  0         999    41
   10.8221   -4.1551   22.9275 H      0  0  0         999    42
   10.3223    0.3147   22.9699 H      0  0  0         999    43
    7.1880   -1.1914   24.3616 H      0  0  0         999    44
    9.8180    1.0292   23.1201 H      0  0  0         999    45
    9.8799    4.6363   22.8966 H      0  0  0         999    46
   11.2380    2.0788   22.9783 H      0  0  0         999    47
   10.9707    2.7791   21.3818 H      0  0  0         999    48
   13.1997    3.3936   22.2522 H      0  0  0         999    49
   12.4393    4.1129   23.6705 H      0  0  0         999    50
   12.1722    4.8145   22.0759 H      0  0  0         999    51
    5.8721    3.3470   24.7530 H      0  0  0         999    52
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 33  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 39  1  0
 11 40  1  0
 12 13  1  0
 12 41  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 42  1  0
 15 16  1  0
 16 17  2  0
 16 43  1  0
 17 18  1  0
 18 19  1  0
 18 44  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 26  1  0
 26 27  2  0
 26 52  1  0
 27 28  1  0
 28 29  3  0
M  END
>  <Name>  (184)
BEN-VAN-d2b455e2-1
 
>  <G-TOT>  (184)
-41.766
 
>  <RESIDUE_1>  (184)
HIS(41)A
 
>  <RESIDUE_2>  (184)
ASN(142)A
 
>  <RESIDUE_3>  (184)
GLU(166)A
 
>  <original SMILES>  (184)
C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N
 
>  <ref_mols>  (184)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (184)
x1093_0
 
$$$$
BEN-DND-61647d40-6
  THINK    52020    3D                        BEN-DND-61647D40-6(7)
 
 33 35                        999 V2000
    6.1210    0.6588   16.6764 N      0  0  0           1  1344
    6.6244    0.4885   17.8078 C      0  0  0         999     2
    7.2274    0.2845   19.1628 C      0  0  0         999     3
    8.1118    1.2392   19.7046 C      0  0  0         999     4
    8.6915    1.1042   20.9195 N      0  0  0           1  1621
    8.4049   -0.0059   21.6411 C      0  0  0         999     6
    7.5264   -1.0055   21.1750 C      0  0  0         999     7
    7.2542   -2.1567   21.9784 N      0  0  0         999     8
    7.8325   -2.2845   23.1971 C      0  0  0         999     9
    8.5781   -1.4260   23.6049 O      0  0  0         999  1621
    7.5475   -3.4896   24.0382 C      0  0  0         999    11
    7.2535   -4.6621   23.1550 C      0  0  0         999    12
    7.8475   -4.7661   21.8807 C      0  0  0         999    13
    7.6132   -5.7980   21.0380 N      0  0  0           1   312
    6.7638   -6.7716   21.4453 C      0  0  0         999    15
    6.1330   -6.7466   22.7061 C      0  0  0         999    16
    5.2547   -7.7589   23.1309 C      0  0  0         999    17
    4.6751   -7.6643   24.4126 C      0  0  0         999    18
    4.9171   -6.6372   25.2593 N      0  0  0         999    19
    5.7550   -5.6563   24.8462 C      0  0  0         999    20
    6.3805   -5.6777   23.5827 C      0  0  0         999    21
    6.9209   -0.8624   19.9160 C      0  0  0         999    22
    8.3311    2.0959   19.1384 H      0  0  0         999    23
    8.8536   -0.1264   22.5827 H      0  0  0         999    24
    6.6555   -2.8461   21.6509 H      0  0  0         999    25
    8.4081   -3.7101   24.6523 H      0  0  0         999    26
    6.6947   -3.2932   24.6711 H      0  0  0         999    27
    8.5029   -4.0064   21.5710 H      0  0  0         999    28
    6.5679   -7.5747   20.7979 H      0  0  0         999    29
    5.0339   -8.5718   22.5041 H      0  0  0         999    30
    4.0247   -8.4272   24.7249 H      0  0  0         999    31
    5.9459   -4.8499   25.4910 H      0  0  0         999    32
    6.2592   -1.5901   19.5483 H      0  0  0         999    33
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 22  2  0
  4  5  2  0
  4 23  1  0
  5  6  1  0
  6  7  2  0
  6 24  1  0
  7 22  1  0
  7  8  1  0
  8  9  1  0
  8 25  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 28  1  0
 14 15  1  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 20  2  0
 20 21  1  0
 20 32  1  0
 22 33  1  0
M  END
>  <Name>  (185)
BEN-DND-61647d40-6
 
>  <G-TOT>  (185)
-41.76
 
>  <RESIDUE_1>  (185)
HIS(41)A
 
>  <RESIDUE_2>  (185)
SER(144)A
 
>  <RESIDUE_3>  (185)
GLU(166)A
 
>  <original SMILES>  (185)
N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1
 
>  <ref_mols>  (185)
x0072_0
 
>  <ref_pdb>  (185)
x1093_0
 
$$$$
MED-UNK-7e7dab56-4
  THINK    52020    3D                        MED-UNK-7E7DAB56-4(3)
 
 35 36                        999 V2000
   10.6505    3.4220   22.8013 C      0  0  0         999     1
    9.7388    2.4763   22.2358 N      0  0  0           1  1624
    9.6568    1.2247   22.7483 C      0  0  0         999     3
   10.3537    0.9075   23.6824 O      0  0  0         999     4
    8.7026    0.2349   22.1564 C      0  0  0         999     5
    7.8903    0.6037   21.0698 C      0  0  0         999     6
    6.9925   -0.3262   20.5139 C      0  0  0         999     7
    5.9446    0.1519   19.1112 S      0  0  0         999     8
    6.7345   -0.1831   17.7100 N      0  0  0           1  1344
    4.7302   -0.6018   19.1556 O      0  0  0         999  1344
    5.6506    1.5498   19.1800 O      0  0  0         999    11
    6.9064   -1.6257   21.0441 C      0  0  0         999    12
    7.7192   -1.9956   22.1319 C      0  0  0         999    13
    7.6278   -3.3783   22.6981 C      0  0  0         999    14
    8.3261   -3.6967   23.6311 O      0  0  0         999    15
    6.7615   -4.2731   22.1643 N      0  0  0           1  1309
    6.6737   -5.5939   22.7052 C      0  1  0         999    17
    8.0060   -6.0490   23.2940 C      0  0  0         999    18
    7.5534   -6.5751   21.9355 C      0  2  0         999    19
    7.0730   -7.8657   22.0256 F      0  0  0         999    20
    8.6179   -1.0662   22.6873 C      0  0  0         999    21
    9.7424   -1.5785   24.1880 Br     0  0  0         999    22
   10.5789    4.3587   22.2691 H      0  0  0         999    23
   11.6577    3.0405   22.7224 H      0  0  0         999    24
   10.4064    3.5798   23.8415 H      0  0  0         999    25
    9.1792    2.7312   21.4855 H      0  0  0         999    26
    7.9536    1.5734   20.6729 H      0  0  0         999    27
    6.1677    0.0760   16.9276 H      0  0  0         999    28
    6.9321   -1.1623   17.6665 H      0  0  0         999    29
    6.2362   -2.3192   20.6289 H      0  0  0         999    30
    6.2006   -4.0177   21.4151 H      0  0  0         999    31
    5.7480   -5.9337   23.1454 H      0  0  0         999    32
    8.7658   -5.2883   23.1923 H      0  0  0         999    33
    8.0178   -6.7087   24.1487 H      0  0  0         999    34
    8.0604   -6.2524   21.0383 H      0  0  0         999    35
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 21  2  0
  6  7  2  0
  6 27  1  0
  7 12  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  9 28  1  0
  9 29  1  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 21  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 31  1  0
 17 18  1  0
 17 19  1  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 18 34  1  0
 19 20  1  0
 19 35  1  0
 21 22  1  0
M  END
>  <Name>  (186)
MED-UNK-7e7dab56-4
 
>  <G-TOT>  (186)
-41.754
 
>  <RESIDUE_1>  (186)
ASN(142)A
 
>  <RESIDUE_2>  (186)
SER(144)A
 
>  <RESIDUE_3>  (186)
GLU(166)A
 
>  <original SMILES>  (186)
CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (186)
x0946_0
 
>  <ref_pdb>  (186)
x1093_0
 
$$$$
LON-WEI-adc59df6-1
  THINK    52020    3D                        LON-WEI-ADC59DF6-1(85)
 
 64 66                        999 V2000
    5.7057   -1.0549   18.7991 C      0  0  0         999     1
    6.0900   -0.7209   20.0355 C      0  0  0         999     2
    6.3798   -1.7876   21.0450 C      0  0  0         999     3
    6.2679   -2.9523   20.7429 O      0  0  0           1  1335
    6.7677   -1.4471   22.2984 N      0  0  0         999     5
    7.0496   -2.4663   23.2616 C      0  0  0         999     6
    6.9162   -3.8210   22.9107 C      0  0  0         999     7
    7.1927   -4.8240   23.8579 C      0  0  0         999     8
    7.6040   -4.4734   25.1566 C      0  0  0         999     9
    7.8977   -5.5402   26.1641 C      0  0  0         999    10
    8.3184   -4.9013   27.4802 C      0  0  0         999    11
    6.6487   -6.3835   26.3886 C      0  0  0         999    12
    9.0224   -6.4281   25.6483 C      0  0  0         999    13
    7.7375   -3.1166   25.5084 C      0  0  0         999    14
    7.4621   -2.1138   24.5603 C      0  0  0         999    15
    6.8946   -0.0689   22.6573 C      0  1  0         999    16
    8.2894    0.3987   22.3747 C      0  0  0         999    17
    8.5565    0.8466   21.2848 O      0  0  0           1  1621
    9.2426    0.3202   23.3338 N      0  0  0         999    19
   10.5724    0.7684   23.0575 C      0  2  0         999    20
   11.6037   -0.0275   23.8991 C      0  0  0         999    21
   12.1444   -0.6884   22.6070 C      0  0  0         999    22
   11.8252   -2.1507   22.5895 C      0  0  0         999    23
   10.7881   -2.5293   22.1007 O      0  0  0         999    24
   12.7283   -3.0795   23.1399 O      0  0  0         999    25
   13.8299   -2.3485   23.6216 C      0  0  0         999    26
   11.1154    0.1046   21.7671 C      0  0  0         999    27
    6.6025    0.0940   24.1161 C      0  0  0         999    28
    5.7139   -0.7821   24.7618 C      0  0  0         999    29
    5.4684   -0.5824   26.1310 C      0  0  0         999    30
    6.1300    0.4723   26.7946 C      0  0  0         999    31
    6.9898    1.3133   26.1743 N      0  0  0           1  1823
    7.2179    1.1271   24.8519 C      0  0  0         999    33
    5.5032   -0.3059   18.0918 H      0  0  0         999    34
    5.6070   -2.0664   18.5357 H      0  0  0         999    35
    6.1888    0.2906   20.2991 H      0  0  0         999    36
    6.6103   -4.0846   21.9425 H      0  0  0         999    37
    7.0932   -5.8362   23.5958 H      0  0  0         999    38
    8.5326   -5.6668   28.2108 H      0  0  0         999    39
    7.5212   -4.2715   27.8435 H      0  0  0         999    40
    9.2032   -4.3017   27.3201 H      0  0  0         999    41
    6.8507   -7.1562   27.1136 H      0  0  0         999    42
    5.8515   -5.7516   26.7503 H      0  0  0         999    43
    6.3505   -6.8358   25.4546 H      0  0  0         999    44
    9.2416   -7.2026   26.3694 H      0  0  0         999    45
    9.9055   -5.8294   25.4861 H      0  0  0         999    46
    8.7211   -6.8824   24.7160 H      0  0  0         999    47
    8.0432   -2.8532   26.4775 H      0  0  0         999    48
    7.5633   -1.1011   24.8221 H      0  0  0         999    49
    6.1947    0.5190   22.0816 H      0  0  0         999    50
    9.0242   -0.0405   24.2072 H      0  0  0         999    51
   10.6991    1.8406   23.0936 H      0  0  0         999    52
   12.3418    0.6363   24.3248 H      0  0  0         999    53
   11.1659   -0.7188   24.6044 H      0  0  0         999    54
   13.1755   -0.4538   22.3848 H      0  0  0         999    55
   14.5564   -3.0188   24.0563 H      0  0  0         999    56
   13.4943   -1.6483   24.3727 H      0  0  0         999    57
   14.2850   -1.8068   22.8055 H      0  0  0         999    58
   11.6121    0.8331   21.1443 H      0  0  0         999    59
   10.3962   -0.5115   21.2470 H      0  0  0         999    60
    5.2470   -1.5626   24.2373 H      0  0  0         999    61
    4.8052   -1.2070   26.6515 H      0  0  0         999    62
    5.9458    0.6111   27.8187 H      0  0  0         999    63
    7.8772    1.7770   24.3567 H      0  0  0         999    64
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 15  1  0
 14 48  1  0
 15 49  1  0
 16 17  1  0
 16 28  1  0
 16 50  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 51  1  0
 20 21  1  0
 20 27  1  0
 20 52  1  0
 21 22  1  0
 21 53  1  0
 21 54  1  0
 22 23  1  0
 22 27  1  0
 22 55  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 30 62  1  0
 31 32  2  0
 31 63  1  0
 32 33  1  0
 33 64  1  0
M  END
>  <Name>  (187)
LON-WEI-adc59df6-1
 
>  <G-TOT>  (187)
-41.724
 
>  <RESIDUE_1>  (187)
GLY(143)A
 
>  <RESIDUE_2>  (187)
GLU(166)A
 
>  <RESIDUE_3>  (187)
GLN(189)A
 
>  <original SMILES>  (187)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1
 
>  <ref_mols>  (187)
x0072_0
 
>  <ref_pdb>  (187)
x1093_0
 
$$$$
TRY-UNI-69298daf-3
  THINK    52020    3D                        TRY-UNI-69298DAF-3(1)
 
 42 44                        999 V2000
    7.4853   -2.2122   26.0988 C      0  0  0         999     1
    6.5008   -3.1166   26.1366 C      0  0  0         999     2
    6.3584   -4.1140   25.0297 C      0  0  0         999     3
    5.4693   -4.9314   25.0638 O      0  0  0         999     4
    7.2264   -4.0999   23.9889 N      0  0  0         999     5
    8.2224   -3.1828   23.9499 C      0  0  0         999     6
    8.3418   -2.3756   24.8409 O      0  0  0         999     7
    9.1745   -3.1768   22.7943 C      0  0  0         999     8
    9.6618   -1.7823   22.5510 C      0  0  0         999     9
   10.8203   -1.3187   23.1993 C      0  0  0         999    10
   11.2786   -0.0079   22.9710 C      0  0  0         999    11
   10.5788    0.8397   22.0946 C      0  0  0         999    12
    9.4186    0.3763   21.4450 C      0  0  0         999    13
    8.7171    1.2241   20.5687 O      0  0  0           1  1621
    7.6176    0.4939   20.0806 C      0  1  0         999    15
    7.9985   -0.2632   18.7818 C      0  0  0         999    16
    6.9427    0.6136   18.0594 C      0  0  0         999    17
    6.4978    0.6567   16.9370 O      0  0  0           1  1344
    6.7015    1.3789   19.3091 N      0  0  0         999    19
    8.9613   -0.9342   21.6724 C      0  0  0         999    20
    7.0900   -5.0535   22.9319 C      0  0  0         999    21
    7.9783   -5.0687   21.8369 C      0  0  0         999    22
    7.8530   -5.9668   20.8343 N      0  0  0           1   312
    6.8344   -6.8601   20.9188 C      0  0  0         999    24
    5.9396   -6.9185   21.9374 N      0  0  0         999    25
    6.0643   -6.0206   22.9389 C      0  0  0         999    26
    7.5854   -1.5122   26.8756 H      0  0  0         999    27
    8.1581   -2.2018   25.2931 H      0  0  0         999    28
    5.8278   -3.1267   26.9425 H      0  0  0         999    29
    8.6690   -3.5391   21.9112 H      0  0  0         999    30
   10.0146   -3.8178   23.0168 H      0  0  0         999    31
   11.3437   -1.9509   23.8536 H      0  0  0         999    32
   12.1439    0.3368   23.4554 H      0  0  0         999    33
   10.9211    1.8178   21.9245 H      0  0  0         999    34
    7.1255   -0.1167   20.8227 H      0  0  0         999    35
    7.6744   -1.2924   18.8292 H      0  0  0         999    36
    9.0166   -0.1191   18.4502 H      0  0  0         999    37
    6.1597    2.1512   19.5347 H      0  0  0         999    38
    8.0971   -1.2802   21.1870 H      0  0  0         999    39
    8.7568   -4.3645   21.7996 H      0  0  0         999    40
    6.7317   -7.5568   20.1394 H      0  0  0         999    41
    5.3833   -6.0431   23.7381 H      0  0  0         999    42
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 21  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 30  1  0
  8 31  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 12 13  2  0
 12 34  1  0
 13 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  1  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 16 37  1  0
 17 18  2  0
 17 19  1  0
 19 38  1  0
 20 39  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 40  1  0
 23 24  1  0
 24 25  2  0
 24 41  1  0
 25 26  1  0
 26 42  1  0
M  END
>  <Name>  (188)
TRY-UNI-69298daf-3
 
>  <G-TOT>  (188)
-41.674
 
>  <RESIDUE_1>  (188)
HIS(41)A
 
>  <RESIDUE_2>  (188)
SER(144)A
 
>  <RESIDUE_3>  (188)
GLU(166)A
 
>  <original SMILES>  (188)
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cncnc1
 
>  <ref_mols>  (188)
x0104_0
 
>  <ref_pdb>  (188)
x1093_0
 
$$$$
PET-SGC-01d224dd-1
  THINK    52020    3D                        PET-SGC-01D224DD-1(1)
 
 44 46                        999 V2000
    4.9798    3.7488   24.4093 C      0  0  0         999     1
    5.9454    2.6084   24.4989 C      0  0  0         999     2
    6.2167    1.8727   25.6559 N      0  0  0         999     3
    7.1718    0.9098   25.3297 N      0  0  0           1  1823
    7.4814    1.0665   23.9344 C      0  0  0         999     5
    8.4581    0.2452   23.1518 C      0  2  0         999     6
    8.0074    0.1751   21.7260 C      0  0  0         999     7
    8.3829    1.0141   20.9422 O      0  0  0           1  1621
    7.1849   -0.8214   21.3179 N      0  0  0         999     9
    6.7579   -0.8829   19.9545 C      0  0  0         999    10
    7.1855    0.0871   19.0253 C      0  0  0         999    11
    6.8083    0.0832   17.7261 N      0  0  0           1  1344
    5.9776   -0.9019   17.3081 C      0  0  0         999    13
    5.5086   -1.9133   18.1713 C      0  0  0         999    14
    5.9046   -1.9118   19.5186 C      0  0  0         999    15
    5.4324   -2.9736   20.4624 C      0  0  0         999    16
    9.7680    0.8640   23.2139 N      0  0  0         999    17
    9.6819    2.2130   22.6423 C      0  0  0         999    18
   11.0585    2.9077   22.6393 C      0  0  0         999    19
   12.1866    2.0439   22.0529 C      0  0  0         999    20
   12.1553    0.5923   22.5654 C      0  1  0         999    21
   12.9785   -0.1816   21.7731 F      0  0  0         999    22
   10.7475   -0.0361   22.5908 C      0  0  0         999    23
    6.7118    2.1182   23.4387 S      0  0  0         999    24
    4.9719    4.1288   23.3984 H      0  0  0         999    25
    3.9906    3.4034   24.6711 H      0  0  0         999    26
    5.2812    4.5326   25.0884 H      0  0  0         999    27
    8.5078   -0.7510   23.5658 H      0  0  0         999    28
    6.8858   -1.4931   21.9506 H      0  0  0         999    29
    7.8274    0.8490   19.3573 H      0  0  0         999    30
    5.6715   -0.9126   16.3037 H      0  0  0         999    31
    4.8679   -2.6623   17.8093 H      0  0  0         999    32
    5.8458   -2.7954   21.4440 H      0  0  0         999    33
    5.7572   -3.9401   20.1064 H      0  0  0         999    34
    4.3539   -2.9536   20.5165 H      0  0  0         999    35
    8.9868    2.8019   23.2223 H      0  0  0         999    36
    9.3212    2.1424   21.6267 H      0  0  0         999    37
   10.9884    3.8260   22.0751 H      0  0  0         999    38
   11.3157    3.1550   23.6587 H      0  0  0         999    39
   13.1388    2.4873   22.3043 H      0  0  0         999    40
   12.0865    2.0312   20.9777 H      0  0  0         999    41
   12.5477    0.5812   23.5714 H      0  0  0         999    42
   10.7814   -0.9630   23.1441 H      0  0  0         999    43
   10.4377   -0.2439   21.5772 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 17  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 23  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
M  END
>  <Name>  (189)
PET-SGC-01d224dd-1
 
>  <G-TOT>  (189)
-41.664
 
>  <RESIDUE_1>  (189)
SER(144)A
 
>  <RESIDUE_2>  (189)
GLU(166)A
 
>  <RESIDUE_3>  (189)
GLN(189)A
 
>  <original SMILES>  (189)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1
 
>  <ref_mols>  (189)
x0107_0,x0395_0
 
>  <ref_pdb>  (189)
x1093_0
 
$$$$
TRY-UNI-9f475305-5
  THINK    52020    3D                        TRY-UNI-9F475305-5(1)
 
 44 46                        999 V2000
    4.9798    3.7488   24.4093 C      0  0  0         999     1
    5.9454    2.6084   24.4989 C      0  0  0         999     2
    6.2167    1.8727   25.6559 N      0  0  0         999     3
    7.1718    0.9098   25.3297 N      0  0  0           1  1823
    7.4814    1.0665   23.9344 C      0  0  0         999     5
    8.4581    0.2452   23.1518 C      0  2  0         999     6
    8.0074    0.1751   21.7260 C      0  0  0         999     7
    8.3829    1.0141   20.9422 O      0  0  0           1  1621
    7.1849   -0.8214   21.3179 N      0  0  0         999     9
    6.7579   -0.8829   19.9545 C      0  0  0         999    10
    7.1855    0.0871   19.0253 C      0  0  0         999    11
    6.8083    0.0832   17.7261 N      0  0  0           1  1344
    5.9776   -0.9019   17.3081 C      0  0  0         999    13
    5.5086   -1.9133   18.1713 C      0  0  0         999    14
    5.9046   -1.9118   19.5186 C      0  0  0         999    15
    5.4324   -2.9736   20.4624 C      0  0  0         999    16
    9.7680    0.8640   23.2139 N      0  0  0         999    17
    9.6819    2.2130   22.6423 C      0  0  0         999    18
   11.0585    2.9077   22.6393 C      0  0  0         999    19
   12.1866    2.0439   22.0529 C      0  0  0         999    20
   12.1553    0.5923   22.5654 C      0  1  0         999    21
   12.9785   -0.1816   21.7731 F      0  0  0         999    22
   10.7475   -0.0361   22.5908 C      0  0  0         999    23
    6.7118    2.1182   23.4387 S      0  0  0         999    24
    4.9719    4.1288   23.3984 H      0  0  0         999    25
    3.9906    3.4034   24.6711 H      0  0  0         999    26
    5.2812    4.5326   25.0884 H      0  0  0         999    27
    8.5078   -0.7510   23.5658 H      0  0  0         999    28
    6.8858   -1.4931   21.9506 H      0  0  0         999    29
    7.8274    0.8490   19.3573 H      0  0  0         999    30
    5.6715   -0.9126   16.3037 H      0  0  0         999    31
    4.8679   -2.6623   17.8093 H      0  0  0         999    32
    5.8458   -2.7954   21.4440 H      0  0  0         999    33
    5.7572   -3.9401   20.1064 H      0  0  0         999    34
    4.3539   -2.9536   20.5165 H      0  0  0         999    35
    8.9868    2.8019   23.2223 H      0  0  0         999    36
    9.3212    2.1424   21.6267 H      0  0  0         999    37
   10.9884    3.8260   22.0751 H      0  0  0         999    38
   11.3157    3.1550   23.6587 H      0  0  0         999    39
   13.1388    2.4873   22.3043 H      0  0  0         999    40
   12.0865    2.0312   20.9777 H      0  0  0         999    41
   12.5477    0.5812   23.5714 H      0  0  0         999    42
   10.7814   -0.9630   23.1441 H      0  0  0         999    43
   10.4377   -0.2439   21.5772 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 17  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 23  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
M  END
>  <Name>  (190)
TRY-UNI-9f475305-5
 
>  <G-TOT>  (190)
-41.664
 
>  <RESIDUE_1>  (190)
SER(144)A
 
>  <RESIDUE_2>  (190)
GLU(166)A
 
>  <RESIDUE_3>  (190)
GLN(189)A
 
>  <original SMILES>  (190)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1
 
>  <ref_mols>  (190)
x0104_0,x0161_0
 
>  <ref_pdb>  (190)
x1093_0
 
$$$$
MIH-UNI-3396182e-7
  THINK    52020    3D                        MIH-UNI-3396182E-7(75)
 
 51 53                        999 V2000
    5.6069   -5.3457   20.5109 N      0  0  0           1  1309
    6.2060   -4.1221   20.9453 C      0  0  0         999     2
    5.5381   -2.9612   20.7426 N      0  0  0         999  1335
    6.1148   -1.8138   21.1684 C      0  0  0         999     4
    5.3835   -0.5255   20.9520 C      0  0  0         999     5
    5.7475    0.0450   19.6167 C      0  0  0         999     6
    5.7474    1.4350   19.4176 C      0  0  0         999     7
    6.0899    1.9192   18.1427 C      0  0  0         999     8
    6.4281    0.9966   17.1320 C      0  0  0         999     9
    6.4335   -0.3423   17.3246 N      0  0  0           1  1344
    6.0929   -0.8097   18.5498 C      0  0  0         999    11
    7.3722   -1.7738   21.8053 C      0  0  0         999    12
    7.9273   -0.5298   22.2398 N      0  0  0         999    13
    9.2333   -0.4507   22.9103 C      0  0  0         999    14
   10.1507    0.6005   22.2487 C      0  0  0         999    15
    9.4302    1.8615   22.0336 N      0  0  0         999    16
    9.9515    3.1424   22.5016 O      0  0  0           1  1624
    8.1531    1.7538   21.3182 C      0  0  0         999    18
    7.2265    0.7482   22.0435 C      0  0  0         999    19
    8.0707   -2.9772   22.0059 C      0  0  0         999    20
    7.4699   -4.1689   21.5687 C      0  0  0         999    21
    8.1660   -5.4796   21.7639 C      0  0  0         999    22
    7.7649   -6.0779   23.1061 C      0  0  0         999    23
    5.9692   -6.3364   23.1592 S      0  0  0         999    24
    5.5510   -6.9773   24.6131 N      0  0  0         999   331
    5.3115   -5.0771   22.9967 O      0  0  0         999    26
    5.5767   -7.2247   22.1092 O      0  0  0         999    27
    4.7380   -5.3336   20.0802 H      0  0  0         999    28
    6.0697   -6.1872   20.6469 H      0  0  0         999    29
    4.3193   -0.7076   20.9862 H      0  0  0         999    30
    5.6533    0.1753   21.7281 H      0  0  0         999    31
    5.4988    2.0929   20.1971 H      0  0  0         999    32
    6.0935    2.9507   17.9470 H      0  0  0         999    33
    6.6888    1.3660   16.1841 H      0  0  0         999    34
    6.0861   -1.8473   18.7109 H      0  0  0         999    35
    9.7133   -1.4173   22.8693 H      0  0  0         999    36
    9.0798   -0.1797   23.9447 H      0  0  0         999    37
   11.0038    0.7813   22.8860 H      0  0  0         999    38
   10.4934    0.2222   21.2969 H      0  0  0         999    39
    9.3130    3.8128   22.2471 H      0  0  0         999    40
    7.6764    2.7226   21.2874 H      0  0  0         999    41
    8.3345    1.4118   20.3097 H      0  0  0         999    42
    6.3406    0.5833   21.4479 H      0  0  0         999    43
    6.9418    1.1521   23.0038 H      0  0  0         999    44
    9.0134   -2.9844   22.4682 H      0  0  0         999    45
    7.8845   -6.1568   20.9709 H      0  0  0         999    46
    9.2348   -5.3264   21.7435 H      0  0  0         999    47
    8.0533   -5.4038   23.8992 H      0  0  0         999    48
    8.2674   -7.0243   23.2403 H      0  0  0         999    49
    4.5627   -7.1219   24.6512 H      0  0  0         999    50
    5.8227   -6.3492   25.3426 H      0  0  0         999    51
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2 21  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 11 35  1  0
 12 20  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 36  1  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 15 39  1  0
 16 18  1  0
 16 17  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 21  2  0
 20 45  1  0
 21 22  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 25 50  1  0
 25 51  1  0
M  END
>  <Name>  (191)
MIH-UNI-3396182e-7
 
>  <G-TOT>  (191)
-41.663
 
>  <RESIDUE_1>  (191)
ASN(142)A
 
>  <RESIDUE_2>  (191)
SER(144)A
 
>  <RESIDUE_3>  (191)
GLU(166)A
 
>  <original SMILES>  (191)
Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O
 
>  <ref_mols>  (191)
x0072_0,x0107_0,x0161_0,x0387_0,x0434_0,x0678_0,x0874_0,x1093_0
 
>  <ref_pdb>  (191)
x1093_0
 
$$$$
MAT-POS-916a2c5a-2
  THINK    52020    3D                        MAT-POS-916A2C5A-2(32)
 
 43 45                        999 V2000
    5.8297    1.4615   16.9513 C      0  0  0         999     1
    6.2497    0.1504   17.2417 O      0  0  0           1  1344
    5.7903   -0.1526   18.5367 C      0  0  0         999     3
    6.0663   -1.4086   19.1055 C      0  0  0         999     4
    5.6063   -1.7121   20.4003 C      0  0  0         999     5
    4.8701   -0.7601   21.1270 C      0  0  0         999     6
    4.5929    0.4978   20.5582 C      0  0  0         999     7
    5.0539    0.8017   19.2640 C      0  0  0         999     8
    4.7788    2.0597   18.6966 O      0  0  0         999     9
    4.0174    2.7784   19.6366 C      0  0  0         999    10
    4.3599    2.3155   21.0468 C      0  0  0         999    11
    5.7545    2.5072   21.2990 N      0  0  0         999    12
    6.1848    3.6847   21.8135 C      0  0  0         999    13
    5.3920    4.5638   22.0558 O      0  0  0           3  1628
    7.6423    3.8963   22.0812 C      0  0  0         999    15
    8.0659    5.0885   22.5614 C      0  0  0         999    16
    9.5125    5.3980   22.8419 C      0  0  0         999    17
    9.8947    6.5114   23.1146 O      0  0  0         999  1335
   10.4753    4.1891   22.7564 N      0  0  0           1  1822
    9.9013    2.9601   22.1039 C      0  0  0         999    20
   10.8031    1.9201   21.8176 C      0  0  0         999    21
   10.3394    0.7255   21.2359 C      0  0  0         999    22
    8.9740    0.5705   20.9400 C      0  0  0         999    23
    8.0704    1.6112   21.2262 C      0  0  0         999    24
    8.5337    2.8055   21.8086 C      0  0  0         999    25
    6.1590    1.7441   15.9624 H      0  0  0         999    26
    4.7517    1.5108   16.9975 H      0  0  0         999    27
    6.2508    2.1417   17.6771 H      0  0  0         999    28
    6.6160   -2.1204   18.5639 H      0  0  0         999    29
    5.8131   -2.6506   20.8239 H      0  0  0         999    30
    4.5268   -0.9871   22.0932 H      0  0  0         999    31
    4.0426    1.2092   21.1001 H      0  0  0         999    32
    2.9670    2.6112   19.4498 H      0  0  0         999    33
    4.2346    3.8325   19.5426 H      0  0  0         999    34
    3.7849    2.8867   21.7607 H      0  0  0         999    35
    4.1183    1.2676   21.1484 H      0  0  0         999    36
    6.3880    1.7991   21.1029 H      0  0  0         999    37
    7.3506    5.8344   22.7474 H      0  0  0         999    38
   11.3823    4.2212   23.0986 H      0  0  0         999    39
   11.8233    2.0347   22.0382 H      0  0  0         999    40
   11.0140   -0.0506   21.0228 H      0  0  0         999    41
    8.6280   -0.3213   20.5059 H      0  0  0         999    42
    7.0501    1.4965   21.0048 H      0  0  0         999    43
  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  8  2  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 33  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
 13 15  1  0
 13 14  2  0
 15 16  2  0
 15 25  1  0
 16 17  1  0
 16 38  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 39  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 23 24  2  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
M  END
>  <Name>  (192)
MAT-POS-916a2c5a-2
 
>  <G-TOT>  (192)
-41.658
 
>  <RESIDUE_1>  (192)
SER(144)A
 
>  <RESIDUE_2>  (192)
GLU(166)A
 
>  <RESIDUE_3>  (192)
GLN(189)A
 
>  <original SMILES>  (192)
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12
 
>  <ref_mols>  (192)
x0072_0
 
>  <ref_pdb>  (192)
x1093_0
 
$$$$
RUT-UNI-630c5802-6
  THINK    52020    3D                        RUT-UNI-630C5802-6(27)
 
 56 59                        999 V2000
    4.9182   -6.3276   23.6013 C      0  0  0         999     1
    6.0673   -5.9267   22.8506 N      0  0  0         999     2
    6.9028   -6.7895   22.1359 C      0  0  0         999     3
    7.9069   -6.0173   21.5517 C      0  0  0         999     4
    7.6667   -4.6487   21.9211 C      0  0  0         999     5
    8.4963   -3.4694   21.5183 C      0  0  0         999     6
    7.6612   -2.3105   21.4518 N      0  0  0         999     7
    6.3492   -2.4513   21.1439 C      0  0  0         999     8
    5.8934   -3.5494   20.9301 O      0  0  0           1  1335
    5.4645   -1.2461   21.0687 C      0  0  0         999    10
    5.4860   -0.6915   19.6784 C      0  0  0         999    11
    4.3647   -0.0167   19.1688 C      0  0  0         999    12
    4.4336    0.4790   17.8549 C      0  0  0         999    13
    5.6198    0.2900   17.1167 C      0  0  0         999    14
    6.7019   -0.3555   17.6092 N      0  0  0           1  1344
    6.6321   -0.8426   18.8713 C      0  0  0         999    16
    8.2062   -1.0135   21.7082 C      0  0  0         999    17
    7.3772    0.1205   21.6536 C      0  0  0         999    18
    7.9123    1.3972   21.9047 C      0  0  0         999    19
    9.2771    1.5408   22.2105 C      0  0  0         999    20
    9.8206    2.8386   22.4657 N      0  0  0           1  1624
   11.1394    2.9782   22.7434 C      0  0  0         999    22
   11.8561    2.0063   22.7756 O      0  0  0         999  1823
   11.7084    4.3367   23.0105 C      0  0  0         999    24
   10.8702    5.4654   22.9930 C      0  0  0         999    25
   11.4038    6.7431   23.2429 C      0  0  0         999    26
   12.7758    6.8930   23.5105 C      0  0  0         999    27
   13.6158    5.7636   23.5282 C      0  0  0         999    28
   13.0821    4.4858   23.2793 C      0  0  0         999    29
   10.1080    0.4058   22.2654 C      0  0  0         999    30
    9.5726   -0.8710   22.0153 C      0  0  0         999    31
    6.5248   -4.6130   22.7203 C      0  0  0         999    32
    4.4643   -5.4557   24.0485 H      0  0  0         999    33
    5.2186   -7.0148   24.3784 H      0  0  0         999    34
    4.2080   -6.8099   22.9462 H      0  0  0         999    35
    6.7944   -7.8307   22.0536 H      0  0  0         999    36
    8.6936   -6.3705   20.9526 H      0  0  0         999    37
    9.2742   -3.3104   22.2505 H      0  0  0         999    38
    8.9406   -3.6521   20.5510 H      0  0  0         999    39
    4.4541   -1.5262   21.3275 H      0  0  0         999    40
    5.8184   -0.4961   21.7606 H      0  0  0         999    41
    3.5009    0.1136   19.7513 H      0  0  0         999    42
    3.6153    0.9816   17.4305 H      0  0  0         999    43
    5.6655    0.6684   16.1384 H      0  0  0         999    44
    7.4626   -1.3519   19.2631 H      0  0  0         999    45
    6.3577    0.0146   21.4254 H      0  0  0         999    46
    7.2921    2.2435   21.8637 H      0  0  0         999    47
    9.2452    3.6190   22.4398 H      0  0  0         999    48
    9.8453    5.3548   22.7934 H      0  0  0         999    49
   10.7768    7.5853   23.2296 H      0  0  0         999    50
   13.1737    7.8468   23.6969 H      0  0  0         999    51
   14.6407    5.8747   23.7272 H      0  0  0         999    52
   13.7085    3.6433   23.2939 H      0  0  0         999    53
   11.1275    0.5122   22.4930 H      0  0  0         999    54
   10.1923   -1.7175   22.0577 H      0  0  0         999    55
    6.0894   -3.7574   23.1457 H      0  0  0         999    56
  1  2  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3 36  1  0
  4  5  1  0
  4 37  1  0
  5  6  1  0
  5 32  2  0
  6  7  1  0
  6 38  1  0
  6 39  1  0
  7  8  1  0
  7 17  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 40  1  0
 10 41  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 42  1  0
 13 14  1  0
 13 43  1  0
 14 15  2  0
 14 44  1  0
 15 16  1  0
 16 45  1  0
 17 18  1  0
 17 31  2  0
 18 19  2  0
 18 46  1  0
 19 20  1  0
 19 47  1  0
 20 30  2  0
 20 21  1  0
 21 22  1  0
 21 48  1  0
 22 24  1  0
 22 23  2  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 49  1  0
 26 27  1  0
 26 50  1  0
 27 28  2  0
 27 51  1  0
 28 29  1  0
 28 52  1  0
 29 53  1  0
 30 31  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END
>  <Name>  (193)
RUT-UNI-630c5802-6
 
>  <G-TOT>  (193)
-41.637
 
>  <RESIDUE_1>  (193)
GLY(143)A
 
>  <RESIDUE_2>  (193)
SER(144)A
 
>  <RESIDUE_3>  (193)
GLU(166)A
 
>  <original SMILES>  (193)
Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1
 
>  <ref_mols>  (193)
x0434_0,x0678_0
 
>  <ref_pdb>  (193)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-21
  THINK    52020    3D                        GAB-REV-4A4E2FF3-21(4)
 
 42 44                        999 V2000
    5.9599   -6.0372   21.3077 C      0  0  0         999     1
    6.2296   -4.5764   21.4951 C      0  0  0         999     2
    5.7390   -3.7698   20.7409 O      0  0  0           1  1335
    7.0239   -4.1587   22.5105 N      0  0  0           1  1309
    7.2746   -2.7610   22.6806 C      0  0  0         999     5
    8.5134   -2.3541   21.8930 C      0  0  0         999     6
    8.7545   -0.8882   22.0813 C      0  0  0         999     7
    7.7782    0.0802   22.3138 C      0  0  0         999     8
    8.4314    1.3105   22.4241 N      0  0  0         999     9
    9.8089    1.1282   22.2725 C      0  0  0         999    10
   10.8944    2.0216   22.3019 C      0  0  0         999    11
   10.6661    3.4158   22.5257 N      0  0  0           1  1822
   11.7688    4.3268   22.5457 C      0  0  0         999    13
   11.4613    5.4697   23.4627 C      0  0  0         999    14
   12.5026    6.0634   24.1008 N      0  0  0         999    15
   12.2200    7.0985   24.9239 C      0  0  0         999    16
   10.8987    7.5505   25.1178 C      0  0  0         999    17
    9.8793    6.8727   24.4178 C      0  0  0         999    18
   10.1614    5.8378   23.5963 N      0  0  0         999    19
   12.2047    1.5452   22.1114 C      0  0  0         999    20
   12.4308    0.1748   21.8912 C      0  0  0         999    21
   13.7163   -0.2921   21.7045 F      0  0  0         999    22
   11.3446   -0.7207   21.8616 C      0  0  0         999    23
   10.0342   -0.2442   22.0533 C      0  0  0         999    24
    6.4772   -6.6030   22.0687 H      0  0  0         999    25
    4.8981   -6.2188   21.3853 H      0  0  0         999    26
    6.3073   -6.3450   20.3322 H      0  0  0         999    27
    7.4193   -4.8035   23.1181 H      0  0  0         999    28
    6.4238   -2.1984   22.3251 H      0  0  0         999    29
    7.4310   -2.5499   23.7283 H      0  0  0         999    30
    8.3567   -2.5608   20.8443 H      0  0  0         999    31
    9.3681   -2.9108   22.2483 H      0  0  0         999    32
    6.7440   -0.0848   22.3911 H      0  0  0         999    33
    7.9947    2.1622   22.5822 H      0  0  0         999    34
    9.7636    3.7439   22.6636 H      0  0  0         999    35
   12.6519    3.8134   22.8966 H      0  0  0         999    36
   11.9433    4.7026   21.5482 H      0  0  0         999    37
   13.0049    7.5774   25.4314 H      0  0  0         999    38
   10.6832    8.3567   25.7557 H      0  0  0         999    39
    8.8819    7.1783   24.5373 H      0  0  0         999    40
   13.0146    2.2136   22.1336 H      0  0  0         999    41
   11.5124   -1.7440   21.6967 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  1  0
 10 24  2  0
 11 20  2  0
 11 12  1  0
 12 13  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  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
 20 21  1  0
 20 41  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 42  1  0
M  END
>  <Name>  (194)
GAB-REV-4a4e2ff3-21
 
>  <G-TOT>  (194)
-41.617
 
>  <RESIDUE_1>  (194)
ASN(142)A
 
>  <RESIDUE_2>  (194)
GLY(143)A
 
>  <RESIDUE_3>  (194)
GLN(189)A
 
>  <original SMILES>  (194)
CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12
 
>  <ref_mols>  (194)
x0104_0
 
>  <ref_pdb>  (194)
x1093_0
 
$$$$
LON-WEI-b8d98729-48
  THINK    52020    3D                        LON-WEI-B8D98729-48(5)
 
 57 60                        999 V2000
   12.0830    0.0593   24.5569 C      0  0  0         999     1
   10.9868    0.4423   23.8940 C      0  0  0         999     2
   10.0690   -0.5837   23.3053 C      0  0  0         999     3
   10.3129   -1.7593   23.4396 O      0  0  0         999  1621
    8.9662   -0.1939   22.6219 N      0  0  0         999     5
    8.0851   -1.1741   22.0672 C      0  0  0         999     6
    6.9458   -0.7698   21.3493 C      0  0  0         999     7
    6.0778   -1.7337   20.8045 C      0  0  0         999     8
    6.3487   -3.1028   20.9765 C      0  0  0         999     9
    5.5754   -4.1694   20.4917 N      0  0  0           1  1335
    6.1353   -5.3159   20.8460 C      0  0  0         999    11
    7.5568   -5.1711   21.7406 S      0  0  0         999    12
    7.4657   -3.4984   21.6802 C      0  0  0         999    13
    8.3576   -2.5441   22.2393 C      0  0  0         999    14
    8.6830    1.1980   22.4556 C      0  1  0         999    15
    9.9638    1.9723   22.4245 C      0  0  0         999    16
   10.9664    1.4468   22.0032 O      0  0  0         999  1335
    9.9982    3.2531   22.8657 N      0  0  0           1  1624
   11.2244    3.9877   22.8337 C      0  0  0         999    19
   12.3970    3.3771   22.3564 C      0  0  0         999    20
   12.3613    1.9583   21.8807 C      0  0  0         999    21
   13.6044    4.0987   22.3250 C      0  0  0         999    22
   13.6398    5.4315   22.7714 C      0  0  0         999    23
   12.4660    6.0435   23.2495 C      0  0  0         999    24
   11.2585    5.3222   23.2797 C      0  0  0         999    25
   10.0099    5.9745   23.7865 C      0  0  0         999    26
    9.2784    6.6473   22.6325 C      0  0  0         999    27
    7.8422    1.6740   23.5990 C      0  0  0         999    28
    6.9315    2.7274   23.4169 C      0  0  0         999    29
    6.1710    3.1412   24.5243 C      0  0  0         999    30
    6.3446    2.4781   25.7562 C      0  0  0         999    31
    7.2180    1.4600   25.9311 N      0  0  0           1  1823
    7.9590    1.0678   24.8666 C      0  0  0         999    33
   12.7256    0.7798   24.9692 H      0  0  0         999    34
   12.3011   -0.9620   24.6649 H      0  0  0         999    35
   10.7684    1.4638   23.7857 H      0  0  0         999    36
    6.7423    0.2522   21.2202 H      0  0  0         999    37
    5.2272   -1.4305   20.2687 H      0  0  0         999    38
    5.7240   -6.2469   20.5887 H      0  0  0         999    39
    9.2067   -2.8560   22.7725 H      0  0  0         999    40
    8.1489    1.3484   21.5293 H      0  0  0         999    41
    9.1909    3.6716   23.2036 H      0  0  0         999    42
   13.3461    1.6599   21.5530 H      0  0  0         999    43
   12.0429    1.3170   22.6893 H      0  0  0         999    44
   11.6669    1.8717   21.0583 H      0  0  0         999    45
   14.4798    3.6416   21.9685 H      0  0  0         999    46
   14.5411    5.9696   22.7479 H      0  0  0         999    47
   12.4916    7.0386   23.5837 H      0  0  0         999    48
    9.3694    5.2264   24.2298 H      0  0  0         999    49
   10.2671    6.7141   24.5297 H      0  0  0         999    50
    8.3764    7.1197   22.9925 H      0  0  0         999    51
    9.0227    5.9062   21.8898 H      0  0  0         999    52
    9.9205    7.3933   22.1880 H      0  0  0         999    53
    6.8222    3.1921   22.4816 H      0  0  0         999    54
    5.4848    3.9311   24.4355 H      0  0  0         999    55
    5.7684    2.7890   26.5772 H      0  0  0         999    56
    8.6458    0.2834   24.9906 H      0  0  0         999    57
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  7 37  1  0
  8  9  2  0
  8 38  1  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 39  1  0
 12 13  1  0
 13 14  2  0
 14 40  1  0
 15 16  1  0
 15 28  1  0
 15 41  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 23 24  2  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 26  1  0
 26 27  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 54  1  0
 30 31  1  0
 30 55  1  0
 31 32  2  0
 31 56  1  0
 32 33  1  0
 33 57  1  0
M  END
>  <Name>  (195)
LON-WEI-b8d98729-48
 
>  <G-TOT>  (195)
-41.601
 
>  <RESIDUE_1>  (195)
GLY(143)A
 
>  <RESIDUE_2>  (195)
GLU(166)A
 
>  <RESIDUE_3>  (195)
GLN(189)A
 
>  <original SMILES>  (195)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
 
>  <ref_mols>  (195)
x0072_0
 
>  <ref_pdb>  (195)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-14
  THINK    52020    3D                        GAB-REV-4A4E2FF3-14(20)
 
 48 50                        999 V2000
    5.9463   -7.0113   21.4164 C      0  0  0         999     1
    6.7464   -5.7684   21.6544 C      0  0  0         999     2
    7.5739   -5.4183   20.8465 O      0  0  0           1   312
    6.5427   -5.0360   22.7768 N      0  0  0           1  1309
    7.3127   -3.8502   22.9944 C      0  0  0         999     5
    7.6830   -3.2173   21.6590 C      0  0  0         999     6
    8.4829   -1.9768   21.9100 C      0  0  0         999     7
    9.8708   -1.9056   22.0257 C      0  0  0         999     8
   10.2003   -0.5679   22.2614 N      0  0  0         999   331
    9.0366    0.2060   22.2876 C      0  0  0         999    10
    8.8149    1.5815   22.4791 C      0  0  0         999    11
    9.9222    2.4598   22.6970 N      0  0  0           1  1624
    9.6967    3.8581   22.8991 C      0  0  0         999    13
    8.3854    4.3668   22.8933 C      0  0  0         999    14
    8.1626    5.7420   23.0912 C      0  0  0         999    15
    9.2504    6.6098   23.2946 C      0  0  0         999    16
    9.0234    8.0076   23.4954 N      0  0  0         999    17
    7.7585    8.4943   23.5032 C      0  0  0         999    18
    6.8228    7.7478   23.3401 O      0  0  0         999    19
    7.5210    9.9577   23.7132 C      0  0  0         999    20
   10.5635    6.1012   23.3006 C      0  0  0         999    21
   10.7864    4.7258   23.1039 C      0  0  0         999    22
    7.5044    2.0938   22.4570 C      0  0  0         999    23
    6.4143    1.2312   22.2432 C      0  0  0         999    24
    5.1290    1.7343   22.2214 F      0  0  0         999    25
    6.6354   -0.1459   22.0512 C      0  0  0         999    26
    7.9462   -0.6583   22.0725 C      0  0  0         999    27
    5.2613   -7.1656   22.2374 H      0  0  0         999    28
    5.3871   -6.9073   20.4978 H      0  0  0         999    29
    6.6117   -7.8586   21.3384 H      0  0  0         999    30
    5.8792   -5.3138   23.4275 H      0  0  0         999    31
    6.7326   -3.1480   23.5753 H      0  0  0         999    32
    8.2142   -4.1024   23.5334 H      0  0  0         999    33
    6.7823   -2.9615   21.1201 H      0  0  0         999    34
    8.2683   -3.9147   21.0771 H      0  0  0         999    35
   10.5440   -2.7082   21.9497 H      0  0  0         999    36
   11.1002   -0.2286   22.3875 H      0  0  0         999    37
   10.8263    2.1081   22.7072 H      0  0  0         999    38
    7.5722    3.7196   22.7417 H      0  0  0         999    39
    7.1829    6.1208   23.0867 H      0  0  0         999    40
    9.7750    8.6071   23.6263 H      0  0  0         999    41
    6.4603   10.1605   23.6885 H      0  0  0         999    42
    7.9203   10.2514   24.6732 H      0  0  0         999    43
    8.0133   10.5182   22.9320 H      0  0  0         999    44
   11.3766    6.7485   23.4518 H      0  0  0         999    45
   11.7658    4.3465   23.1096 H      0  0  0         999    46
    7.3399    3.1213   22.6000 H      0  0  0         999    47
    5.8220   -0.7909   21.8922 H      0  0  0         999    48
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 10 27  2  0
 11 23  2  0
 11 12  1  0
 12 13  1  0
 12 38  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 21  2  0
 16 17  1  0
 17 18  1  0
 17 41  1  0
 18 20  1  0
 18 19  2  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 26  2  0
 24 25  1  0
 26 27  1  0
 26 48  1  0
M  END
>  <Name>  (196)
GAB-REV-4a4e2ff3-14
 
>  <G-TOT>  (196)
-41.59
 
>  <RESIDUE_1>  (196)
HIS(41)A
 
>  <RESIDUE_2>  (196)
ASN(142)A
 
>  <RESIDUE_3>  (196)
GLU(166)A
 
>  <original SMILES>  (196)
CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12
 
>  <ref_mols>  (196)
x0104_0
 
>  <ref_pdb>  (196)
x1093_0
 
$$$$
LON-WEI-adc59df6-18
  THINK    52020    3D                        LON-WEI-ADC59DF6-18(30)
 
 62 64                        999 V2000
    5.7592   -0.8934   18.9461 C      0  0  0         999     1
    6.1204   -0.5910   20.1974 C      0  0  0         999     2
    6.4045   -1.6835   21.1809 C      0  0  0         999     3
    6.2984   -2.8395   20.8468 O      0  0  0           1  1335
    6.7806   -1.3755   22.4457 N      0  0  0         999     5
    7.0481   -2.4189   23.3863 C      0  0  0         999     6
    6.9104   -3.7644   23.0025 C      0  0  0         999     7
    7.1724   -4.7913   23.9278 C      0  0  0         999     8
    7.5724   -4.4736   25.2376 C      0  0  0         999     9
    7.8512   -5.5665   26.2218 C      0  0  0         999    10
    8.2637   -4.9609   27.5568 C      0  0  0         999    11
    6.5954   -6.4065   26.4138 C      0  0  0         999    12
    8.9761   -6.4484   25.6956 C      0  0  0         999    13
    7.7107   -3.1267   25.6228 C      0  0  0         999    14
    7.4496   -2.0998   24.6971 C      0  0  0         999    15
    6.9102   -0.0070   22.8399 C      0  1  0         999    16
    8.3096    0.4600   22.5852 C      0  0  0         999    17
    8.5875    0.9507   21.5169 O      0  0  0           1  1621
    9.2571    0.3332   23.5456 N      0  0  0         999    19
   10.5920    0.7811   23.2963 C      0  0  0         999    20
   10.9189    1.3616   22.0583 C      0  0  0         999    21
   12.2330    1.7995   21.8106 C      0  0  0         999    22
   13.2209    1.6572   22.8007 C      0  0  0         999    23
   12.8945    1.0760   24.0406 C      0  0  0         999    24
   11.5803    0.6391   24.2888 C      0  0  0         999    25
   11.2539    0.0601   25.5288 O      0  0  0         999  1335
    9.8886   -0.2766   25.4816 C      0  0  0         999    27
    6.6011    0.1213   24.2988 C      0  0  0         999    28
    5.6952   -0.7606   24.9101 C      0  0  0         999    29
    5.4343   -0.5932   26.2815 C      0  0  0         999    30
    6.0973    0.4361   26.9805 C      0  0  0         999    31
    6.9738    1.2830   26.3930 N      0  0  0           1  1823
    7.2173    1.1287   25.0695 C      0  0  0         999    33
    5.5603   -0.1263   18.2574 H      0  0  0         999    34
    5.6746   -1.8979   18.6523 H      0  0  0         999    35
    6.2050    0.4133   20.4914 H      0  0  0         999    36
    6.6117   -4.0031   22.0245 H      0  0  0         999    37
    7.0693   -5.7959   23.6399 H      0  0  0         999    38
    8.4661   -5.7450   28.2714 H      0  0  0         999    39
    7.4654   -4.3355   27.9284 H      0  0  0         999    40
    9.1525   -4.3631   27.4196 H      0  0  0         999    41
    6.7859   -7.1987   27.1227 H      0  0  0         999    42
    5.7980   -5.7790   26.7837 H      0  0  0         999    43
    6.3034   -6.8358   25.4668 H      0  0  0         999    44
    9.1842   -7.2406   26.3995 H      0  0  0         999    45
    9.8645   -5.8506   25.5561 H      0  0  0         999    46
    8.6813   -6.8782   24.7497 H      0  0  0         999    47
    8.0087   -2.8883   26.6011 H      0  0  0         999    48
    7.5541   -1.0952   24.9843 H      0  0  0         999    49
    6.2199    0.5982   22.2712 H      0  0  0         999    50
    9.0297   -0.0614   24.4021 H      0  0  0         999    51
   10.1821    1.4685   21.3181 H      0  0  0         999    52
   12.4757    2.2329   20.8856 H      0  0  0         999    53
   14.2013    1.9840   22.6155 H      0  0  0         999    54
   13.6319    0.9686   24.7804 H      0  0  0         999    55
    9.5876   -0.7288   26.4151 H      0  0  0         999    56
    9.7194   -0.9742   24.6747 H      0  0  0         999    57
    9.3052    0.6164   25.3116 H      0  0  0         999    58
    5.2268   -1.5222   24.3597 H      0  0  0         999    59
    4.7569   -1.2241   26.7769 H      0  0  0         999    60
    5.9014    0.5510   28.0056 H      0  0  0         999    61
    7.8905    1.7837   24.5998 H      0  0  0         999    62
  1  2  2  0
  1 34  1  0
  1 35  1  0
  2  3  1  0
  2 36  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 15  1  0
 14 48  1  0
 15 49  1  0
 16 17  1  0
 16 28  1  0
 16 50  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 51  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 23 24  2  0
 23 54  1  0
 24 25  1  0
 24 55  1  0
 25 26  1  0
 26 27  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 59  1  0
 30 31  1  0
 30 60  1  0
 31 32  2  0
 31 61  1  0
 32 33  1  0
 33 62  1  0
M  END
>  <Name>  (197)
LON-WEI-adc59df6-18
 
>  <G-TOT>  (197)
-41.588
 
>  <RESIDUE_1>  (197)
GLY(143)A
 
>  <RESIDUE_2>  (197)
GLU(166)A
 
>  <RESIDUE_3>  (197)
GLN(189)A
 
>  <original SMILES>  (197)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1OC)c1cccnc1
 
>  <ref_mols>  (197)
x0072_0
 
>  <ref_pdb>  (197)
x1093_0
 
$$$$
ZAC-WAB-2baeb60f-1
  THINK    52020    3D                        ZAC-WAB-2BAEB60F-1(2)
 
 53 55                        999 V2000
    5.4818   -6.5045   22.1908 C      0  0  0         999     1
    6.4041   -5.1663   21.3779 S      0  0  0         999     2
    7.4654   -5.7340   20.6025 O      0  0  0           1   312
    5.5274   -4.4236   20.5246 O      0  0  0         999   309
    7.0442   -4.1677   22.5157 N      0  0  0           1  1309
    7.7777   -3.0915   21.8751 C      0  0  0         999     6
    6.8408   -2.2773   20.9907 C      0  0  0         999     7
    7.6145   -1.1561   20.3070 C      0  1  0         999     8
    8.2195   -0.2571   21.3403 C      0  0  0         999     9
    9.3280   -0.4823   21.7718 O      0  0  0         999  1621
    7.4425    0.9249   21.8363 C      0  0  0         999    11
    8.3988    2.0125   22.2219 C      0  0  0         999    12
    9.6962    1.8310   22.7031 C      0  0  0         999    13
   10.2329    3.1007   22.9418 N      0  0  0           1  1624
    9.2905    4.0802   22.6089 C      0  0  0         999    15
    9.3924    5.4284   22.6836 N      0  0  0         999    16
    8.3213    6.1691   22.3073 C      0  0  0         999    17
    7.1240    5.5874   21.8381 C      0  0  0         999    18
    7.0204    4.1872   21.7559 C      0  0  0         999    19
    8.1291    3.4184   22.1571 C      0  0  0         999    20
    6.6653   -0.3499   19.4264 C      0  0  0         999    21
    7.4369    0.7743   18.7439 C      0  0  0         999    22
    6.5078    1.5667   17.8316 C      0  0  0         999    23
    5.9208    0.6502   16.7632 C      0  0  0         999    24
    5.1294   -0.4758   17.4197 C      0  0  0         999    25
    6.0415   -1.2941   18.3272 C      0  0  0         999    26
    4.6751   -6.0916   22.7817 H      0  0  0         999    27
    5.0735   -7.1666   21.4404 H      0  0  0         999    28
    6.1492   -7.0605   22.8349 H      0  0  0         999    29
    6.3066   -3.7808   23.0715 H      0  0  0         999    30
    8.5702   -3.5084   21.2694 H      0  0  0         999    31
    8.2058   -2.4487   22.6323 H      0  0  0         999    32
    6.4057   -2.9219   20.2402 H      0  0  0         999    33
    6.0537   -1.8515   21.5981 H      0  0  0         999    34
    8.3993   -1.5807   19.6948 H      0  0  0         999    35
    6.8592    0.6360   22.6993 H      0  0  0         999    36
    6.7844    1.2795   21.0552 H      0  0  0         999    37
   10.1810    0.9108   22.8570 H      0  0  0         999    38
   11.1238    3.2749   23.2861 H      0  0  0         999    39
    8.3843    7.2173   22.3668 H      0  0  0         999    40
    6.3158    6.1955   21.5526 H      0  0  0         999    41
    6.1421    3.7297   21.4048 H      0  0  0         999    42
    5.8761    0.0703   20.0338 H      0  0  0         999    43
    7.8490    1.4334   19.4954 H      0  0  0         999    44
    8.2415    0.3527   18.1580 H      0  0  0         999    45
    7.0637    2.3618   17.3548 H      0  0  0         999    46
    5.7055    1.9915   18.4182 H      0  0  0         999    47
    5.2659    1.2219   16.1206 H      0  0  0         999    48
    6.7223    0.2279   16.1736 H      0  0  0         999    49
    4.7165   -1.1170   16.6537 H      0  0  0         999    50
    4.3250   -0.0535   18.0054 H      0  0  0         999    51
    5.4653   -2.0732   18.8070 H      0  0  0         999    52
    6.8323   -1.7384   17.7396 H      0  0  0         999    53
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 21  1  0
  8 35  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 15 20  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 40  1  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 21 22  1  0
 21 26  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END
>  <Name>  (198)
ZAC-WAB-2baeb60f-1
 
>  <G-TOT>  (198)
-41.562
 
>  <RESIDUE_1>  (198)
HIS(41)A
 
>  <RESIDUE_2>  (198)
ASN(142)A
 
>  <RESIDUE_3>  (198)
GLU(166)A
 
>  <original SMILES>  (198)
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1
 
>  <ref_mols>  (198)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (198)
x1093_0
 
$$$$
ZAC-WAB-d55a3c2e-1
  THINK    52020    3D                        ZAC-WAB-D55A3C2E-1(2)
 
 53 55                        999 V2000
    5.4818   -6.5045   22.1908 C      0  0  0         999     1
    6.4041   -5.1663   21.3779 S      0  0  0         999     2
    7.4654   -5.7340   20.6025 O      0  0  0           1   312
    5.5274   -4.4236   20.5246 O      0  0  0         999   309
    7.0442   -4.1677   22.5157 N      0  0  0           1  1309
    7.7777   -3.0915   21.8751 C      0  0  0         999     6
    6.8408   -2.2773   20.9907 C      0  0  0         999     7
    7.6145   -1.1561   20.3070 C      0  1  0         999     8
    8.2195   -0.2571   21.3403 C      0  0  0         999     9
    9.3280   -0.4823   21.7718 O      0  0  0         999  1621
    7.4425    0.9249   21.8363 C      0  0  0         999    11
    8.3988    2.0125   22.2219 C      0  0  0         999    12
    9.6962    1.8310   22.7031 C      0  0  0         999    13
   10.2329    3.1007   22.9418 N      0  0  0           1  1624
    9.2905    4.0802   22.6089 C      0  0  0         999    15
    9.3924    5.4284   22.6836 N      0  0  0         999    16
    8.3213    6.1691   22.3073 C      0  0  0         999    17
    7.1240    5.5874   21.8381 C      0  0  0         999    18
    7.0204    4.1872   21.7559 C      0  0  0         999    19
    8.1291    3.4184   22.1571 C      0  0  0         999    20
    6.6653   -0.3499   19.4264 C      0  0  0         999    21
    7.4369    0.7743   18.7439 C      0  0  0         999    22
    6.5078    1.5667   17.8316 C      0  0  0         999    23
    5.9208    0.6502   16.7632 C      0  0  0         999    24
    5.1294   -0.4758   17.4197 C      0  0  0         999    25
    6.0415   -1.2941   18.3272 C      0  0  0         999    26
    4.6751   -6.0916   22.7817 H      0  0  0         999    27
    5.0735   -7.1666   21.4404 H      0  0  0         999    28
    6.1492   -7.0605   22.8349 H      0  0  0         999    29
    6.3066   -3.7808   23.0715 H      0  0  0         999    30
    8.5702   -3.5084   21.2694 H      0  0  0         999    31
    8.2058   -2.4487   22.6323 H      0  0  0         999    32
    6.4057   -2.9219   20.2402 H      0  0  0         999    33
    6.0537   -1.8515   21.5981 H      0  0  0         999    34
    8.3993   -1.5807   19.6948 H      0  0  0         999    35
    6.8592    0.6360   22.6993 H      0  0  0         999    36
    6.7844    1.2795   21.0552 H      0  0  0         999    37
   10.1810    0.9108   22.8570 H      0  0  0         999    38
   11.1238    3.2749   23.2861 H      0  0  0         999    39
    8.3843    7.2173   22.3668 H      0  0  0         999    40
    6.3158    6.1955   21.5526 H      0  0  0         999    41
    6.1421    3.7297   21.4048 H      0  0  0         999    42
    5.8761    0.0703   20.0338 H      0  0  0         999    43
    7.8490    1.4334   19.4954 H      0  0  0         999    44
    8.2415    0.3527   18.1580 H      0  0  0         999    45
    7.0637    2.3618   17.3548 H      0  0  0         999    46
    5.7055    1.9915   18.4182 H      0  0  0         999    47
    5.2659    1.2219   16.1206 H      0  0  0         999    48
    6.7223    0.2279   16.1736 H      0  0  0         999    49
    4.7165   -1.1170   16.6537 H      0  0  0         999    50
    4.3250   -0.0535   18.0054 H      0  0  0         999    51
    5.4653   -2.0732   18.8070 H      0  0  0         999    52
    6.8323   -1.7384   17.7396 H      0  0  0         999    53
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 21  1  0
  8 35  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 15 20  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 40  1  0
 18 19  2  0
 18 41  1  0
 19 20  1  0
 19 42  1  0
 21 22  1  0
 21 26  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END
>  <Name>  (199)
ZAC-WAB-d55a3c2e-1
 
>  <G-TOT>  (199)
-41.562
 
>  <RESIDUE_1>  (199)
HIS(41)A
 
>  <RESIDUE_2>  (199)
ASN(142)A
 
>  <RESIDUE_3>  (199)
GLU(166)A
 
>  <original SMILES>  (199)
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1
 
>  <ref_mols>  (199)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (199)
x1093_0
 
$$$$
TAM-UNI-c140e31a-16
  THINK    52020    3D                        TAM-UNI-C140E31A-16(24)
 
 45 47                        999 V2000
    7.4753   -7.8956   29.9304 C      0  0  0         999     1
    6.9553   -7.1135   28.7648 C      0  0  0         999     2
    5.7683   -6.9226   28.6467 O      0  0  0         999     3
    7.8161   -6.6197   27.8421 N      0  0  0           3   331
    7.3087   -5.8738   26.7324 C      0  0  0         999     5
    8.2198   -6.0521   25.5249 C      0  0  0         999     6
    7.6780   -5.2535   24.3805 C      0  0  0         999     7
    6.7802   -5.7082   23.4155 C      0  0  0         999     8
    6.5441   -4.6493   22.5354 N      0  0  0           1  1309
    7.2764   -3.5292   22.9386 C      0  0  0         999    10
    7.3895   -2.2294   22.4147 C      0  0  0         999    11
    6.6560   -1.8651   21.2425 N      0  0  0         999    12
    5.7487   -2.7648   20.5067 C      0  0  0         999    13
    5.2445   -1.9990   19.2606 C      0  0  0         999    14
    6.0449   -0.6818   19.2086 C      0  0  0         999    15
    6.7021   -0.5375   20.6020 C      0  1  0         999    16
    8.1267   -0.1059   20.4430 C      0  0  0         999    17
    8.8187   -0.4810   19.3400 N      0  0  0         999  1309
    8.6559    0.5704   21.2927 O      0  0  0           1  1621
    8.2240   -1.2868   23.0430 C      0  0  0         999    20
    8.9460   -1.6432   24.1956 C      0  0  0         999    21
    8.8334   -2.9444   24.7208 C      0  0  0         999    22
    7.9981   -3.8868   24.0931 C      0  0  0         999    23
    8.5516   -7.9643   29.8710 H      0  0  0         999    24
    7.1980   -7.3986   30.8483 H      0  0  0         999    25
    7.0502   -8.8883   29.9163 H      0  0  0         999    26
    8.7698   -6.7711   27.9336 H      0  0  0         999    27
    6.3172   -6.2255   26.4879 H      0  0  0         999    28
    7.2629   -4.8273   26.9952 H      0  0  0         999    29
    8.2531   -7.0962   25.2508 H      0  0  0         999    30
    9.2147   -5.7090   25.7677 H      0  0  0         999    31
    6.3594   -6.6686   23.3606 H      0  0  0         999    32
    5.9603   -4.6858   21.7616 H      0  0  0         999    33
    4.9098   -3.0255   21.1350 H      0  0  0         999    34
    6.2768   -3.6572   20.2045 H      0  0  0         999    35
    5.4431   -2.5801   18.3722 H      0  0  0         999    36
    4.1879   -1.7936   19.3475 H      0  0  0         999    37
    5.3732    0.1458   19.0353 H      0  0  0         999    38
    6.7988   -0.7266   18.4367 H      0  0  0         999    39
    6.1592    0.1820   21.1970 H      0  0  0         999    40
    9.7426   -0.2064   19.2305 H      0  0  0         999    41
    8.3902   -1.0241   18.6600 H      0  0  0         999    42
    8.3076   -0.3163   22.6508 H      0  0  0         999    43
    9.5686   -0.9395   24.6642 H      0  0  0         999    44
    9.3728   -3.2117   25.5812 H      0  0  0         999    45
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  2  0
  7 23  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 10 23  2  0
 11 20  2  0
 11 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 15  1  0
 14 36  1  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 17 18  1  0
 17 19  2  0
 18 41  1  0
 18 42  1  0
 20 21  1  0
 20 43  1  0
 21 22  2  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
M  END
>  <Name>  (200)
TAM-UNI-c140e31a-16
 
>  <G-TOT>  (200)
-41.551
 
>  <RESIDUE_1>  (200)
CYS(44)A
 
>  <RESIDUE_2>  (200)
ASN(142)A
 
>  <RESIDUE_3>  (200)
GLU(166)A
 
>  <original SMILES>  (200)
CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12
 
>  <ref_mols>  (200)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (200)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-11
  THINK    52020    3D                        CHR-SOS-70E4C98A-11(31)
 
 41 43                        999 V2000
    8.6389   -6.7064   25.8924 N      0  0  0           1   331
    7.2956   -5.8616   25.4656 S      0  0  0         999     2
    6.6299   -6.5463   24.4011 O      0  0  0         999     3
    6.4195   -5.7435   26.5898 O      0  0  0         999     4
    7.7882   -4.2114   24.8936 C      0  0  0         999     5
    9.0262   -4.0300   24.2530 C      0  0  0         999     6
    9.4094   -2.7508   23.8095 C      0  0  0         999     7
    8.5538   -1.6525   24.0069 C      0  0  0         999     8
    8.9369   -0.3738   23.5633 O      0  0  0         999     9
   10.2006   -0.5084   22.9596 C      0  0  0         999    10
   10.2996   -0.8164   21.4710 C      0  0  0         999    11
    9.1956   -0.1193   20.7383 C      0  0  0         999    12
    8.7586    0.9214   21.1702 O      0  0  0           1  1621
    8.6903   -0.6511   19.5987 N      0  0  0         999    14
    7.6360    0.0193   18.9035 C      0  0  0         999    15
    7.1174    1.2277   19.3970 C      0  0  0         999    16
    6.0768    1.8417   18.6785 C      0  0  0         999    17
    5.6120    1.2301   17.4966 C      0  0  0         999    18
    6.1143    0.0691   17.0179 N      0  0  0           1  1344
    7.1095   -0.5291   17.7154 C      0  0  0         999    20
   11.2255   -1.0967   23.9255 C      0  0  0         999    21
   11.2375    0.3971   23.6176 C      0  0  0         999    22
    7.3138   -1.8335   24.6479 C      0  0  0         999    23
    6.9303   -3.1126   25.0904 C      0  0  0         999    24
    8.3820   -7.6191   26.2099 H      0  0  0         999    25
    9.2438   -6.7896   25.1002 H      0  0  0         999    26
    9.6663   -4.8490   24.1051 H      0  0  0         999    27
   10.3347   -2.6164   23.3315 H      0  0  0         999    28
   10.2139   -1.8822   21.3186 H      0  0  0         999    29
   11.2525   -0.4744   21.0957 H      0  0  0         999    30
    9.0436   -1.4867   19.2553 H      0  0  0         999    31
    7.4955    1.6593   20.2766 H      0  0  0         999    32
    5.6537    2.7410   19.0162 H      0  0  0         999    33
    4.8389    1.6981   16.9627 H      0  0  0         999    34
    7.5036   -1.4347   17.3589 H      0  0  0         999    35
   10.7887   -1.2998   24.8923 H      0  0  0         999    36
   12.0160   -1.7290   23.5504 H      0  0  0         999    37
   12.0315    0.6553   22.9323 H      0  0  0         999    38
   10.9300    1.1044   24.3740 H      0  0  0         999    39
    6.6741   -1.0135   24.7962 H      0  0  0         999    40
    6.0044   -3.2476   25.5672 H      0  0  0         999    41
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8 23  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 10 22  1  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 31  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 18 19  2  0
 18 34  1  0
 19 20  1  0
 20 35  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>  (201)
CHR-SOS-70e4c98a-11
 
>  <G-TOT>  (201)
-41.504
 
>  <RESIDUE_1>  (201)
CYS(44)A
 
>  <RESIDUE_2>  (201)
SER(144)A
 
>  <RESIDUE_3>  (201)
GLU(166)A
 
>  <original SMILES>  (201)
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1
 
>  <ref_mols>  (201)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (201)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-11
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-11(56)
 
 60 61                        999 V2000
   11.0952    2.5694   22.3363 C      0  0  0         999     1
   10.6181    1.3805   22.7191 C      0  0  0         999     2
    9.5649    0.6985   21.9027 C      0  0  0         999     3
    9.1478    1.2212   20.8967 O      0  0  0           1  1621
    9.0794   -0.5051   22.2921 N      0  0  0         999     5
    8.0640   -1.1451   21.5146 C      0  0  0         999     6
    7.4530   -2.3755   21.7702 N      0  0  0         999     7
    6.5495   -2.7083   20.8469 N      0  0  0           1  1335
    6.5289   -1.6861   19.9582 C      0  0  0         999     9
    7.4758   -0.6725   20.3420 C      0  0  0         999    10
    5.6474   -1.6203   18.7500 C      0  0  0         999    11
    4.7888   -2.8766   18.6864 C      0  0  0         999    12
    6.5098   -1.5321   17.4979 C      0  0  0         999    13
    4.7501   -0.3929   18.8391 C      0  0  0         999    14
    7.7636   -3.1918   22.9024 C      0  0  0         999    15
    9.5802   -1.1327   23.4753 C      0  2  0         999    16
   11.0113   -0.7457   23.6832 C      0  0  0         999    17
   11.2731    0.2323   24.3420 O      0  0  0         999  1823
   12.0053   -1.4869   23.1367 N      0  0  0         999    19
   13.3705   -1.1122   23.3388 C      0  0  0         999    20
   14.2840   -2.1007   22.6262 C      0  0  0         999    21
   13.6001    0.2845   22.7766 C      0  0  0         999    22
   13.6825   -1.1167   24.8295 C      0  0  0         999    23
    8.7695   -0.6908   24.6536 C      0  0  0         999    24
    8.5848   -1.5514   25.7478 C      0  0  0         999    25
    7.8092   -1.0907   26.8263 C      0  0  0         999    26
    7.2657    0.2087   26.7685 C      0  0  0         999    27
    7.4475    1.0399   25.7167 N      0  0  0           1  1823
    8.1858    0.5926   24.6728 C      0  0  0         999    29
   11.8339    3.0477   22.9090 H      0  0  0         999    30
   10.7311    3.0247   21.4630 H      0  0  0         999    31
   10.9821    0.9251   23.5924 H      0  0  0         999    32
    7.6800    0.2298   19.8453 H      0  0  0         999    33
    4.1473   -2.8419   17.8183 H      0  0  0         999    34
    5.4284   -3.7446   18.6247 H      0  0  0         999    35
    4.1822   -2.9413   19.5776 H      0  0  0         999    36
    5.8826   -1.4841   16.6200 H      0  0  0         999    37
    7.1439   -2.4043   17.4376 H      0  0  0         999    38
    7.1242   -0.6453   17.5479 H      0  0  0         999    39
    4.1108   -0.3387   17.9703 H      0  0  0         999    40
    4.1408   -0.4585   19.7285 H      0  0  0         999    41
    5.3623    0.4954   18.8892 H      0  0  0         999    42
    7.1600   -4.0870   22.8748 H      0  0  0         999    43
    8.8088   -3.4624   22.8742 H      0  0  0         999    44
    7.5566   -2.6444   23.8102 H      0  0  0         999    45
    9.5089   -2.2054   23.3715 H      0  0  0         999    46
   11.7908   -2.2716   22.6083 H      0  0  0         999    47
   14.1290   -3.0952   23.0177 H      0  0  0         999    48
   15.3132   -1.8118   22.7795 H      0  0  0         999    49
   14.0638   -2.0937   21.5689 H      0  0  0         999    50
   12.9565    0.9938   23.2755 H      0  0  0         999    51
   14.6311    0.5670   22.9295 H      0  0  0         999    52
   13.3817    0.2851   21.7188 H      0  0  0         999    53
   13.0390   -0.4181   25.3436 H      0  0  0         999    54
   14.7133   -0.8320   24.9804 H      0  0  0         999    55
   13.5232   -2.1087   25.2257 H      0  0  0         999    56
    9.0130   -2.5100   25.7603 H      0  0  0         999    57
    7.6377   -1.7044   27.6608 H      0  0  0         999    58
    6.6925    0.5476   27.5804 H      0  0  0         999    59
    8.3288    1.2252   23.8470 H      0  0  0         999    60
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6 10  2  0
  6  7  1  0
  7 15  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 33  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 17  1  0
 16 24  1  0
 16 46  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 47  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 57  1  0
 26 27  1  0
 26 58  1  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 29 60  1  0
M  END
>  <Name>  (202)
ERI-UCB-fbdd3ea1-11
 
>  <G-TOT>  (202)
-41.501
 
>  <RESIDUE_1>  (202)
GLY(143)A
 
>  <RESIDUE_2>  (202)
GLU(166)A
 
>  <RESIDUE_3>  (202)
GLN(189)A
 
>  <original SMILES>  (202)
C=CC(=O)N(c1cc(C(C)(C)C)nn1C)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (202)
x0072_0
 
>  <ref_pdb>  (202)
x1093_0
 
$$$$
TAM-UNI-c140e31a-17
  THINK    52020    3D                        TAM-UNI-C140E31A-17(54)
 
 47 50                        999 V2000
   10.6837    3.2974   22.9236 N      0  0  0           1  1624
    9.1373    2.7559   22.8006 S      0  0  0         999     2
    8.2940    3.5548   23.6347 O      0  0  0         999     3
    8.6991    2.8435   21.4423 O      0  0  0         999     4
    9.0647    1.0310   23.3608 C      0  0  0         999     5
    9.9842    0.5608   24.3149 C      0  0  0         999     6
    9.9279   -0.7765   24.7484 C      0  0  0         999     7
    8.9517   -1.6447   24.2284 C      0  0  0         999     8
    8.8503   -2.9967   24.8838 C      0  0  0         999     9
    8.6640   -4.0942   23.8822 C      0  0  0         999    10
    7.2129   -4.3662   23.6488 C      0  0  0         999    11
    6.4322   -3.0862   23.5287 C      0  0  0         999    12
    7.1386   -2.1122   22.5932 N      0  0  0         999    13
    6.9405   -2.0773   21.2531 C      0  0  0         999    14
    6.1672   -2.8480   20.7359 O      0  0  0           1  1335
    7.6810   -1.0828   20.4143 C      0  0  0         999    16
    6.8389   -0.6867   19.2416 C      0  0  0         999    17
    6.8321   -1.3041   17.9914 C      0  0  0         999    18
    5.9109   -0.6195   17.1948 N      0  0  0           1  1344
    5.3307    0.4174   17.9304 C      0  0  0         999    20
    4.3969    1.3192   17.5494 N      0  0  0         999    21
    3.9991    2.2443   18.4555 C      0  0  0         999    22
    4.5147    2.2894   19.7671 C      0  0  0         999    23
    5.4802    1.3500   20.1639 C      0  0  0         999    24
    5.9007    0.3970   19.2197 C      0  0  0         999    25
    8.0759   -1.1979   23.3202 C      0  0  0         999    26
    8.0863    0.1628   22.8404 C      0  0  0         999    27
   10.7383    4.2480   22.6178 H      0  0  0         999    28
   10.9811    3.2379   23.8764 H      0  0  0         999    29
   10.7136    1.2081   24.7039 H      0  0  0         999    30
   10.6151   -1.1266   25.4609 H      0  0  0         999    31
    8.0162   -2.9969   25.5698 H      0  0  0         999    32
    9.7576   -3.1830   25.4392 H      0  0  0         999    33
    9.1415   -4.9926   24.2446 H      0  0  0         999    34
    9.1230   -3.8021   22.9492 H      0  0  0         999    35
    7.0995   -4.9393   22.7404 H      0  0  0         999    36
    6.8244   -4.9394   24.4775 H      0  0  0         999    37
    5.4476   -3.3034   23.1413 H      0  0  0         999    38
    6.3377   -2.6352   24.5055 H      0  0  0         999    39
    8.6010   -1.5251   20.0620 H      0  0  0         999    40
    7.9059   -0.2085   21.0073 H      0  0  0         999    41
    7.4119   -2.1303   17.7022 H      0  0  0         999    42
    5.7052   -0.8319   16.2708 H      0  0  0         999    43
    3.2800    2.9543   18.1705 H      0  0  0         999    44
    4.1792    3.0202   20.4424 H      0  0  0         999    45
    5.8761    1.3591   21.1364 H      0  0  0         999    46
    7.3893    0.4937   22.1283 H      0  0  0         999    47
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8  9  1  0
  8 26  2  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 12 39  1  0
 13 14  1  0
 13 26  1  0
 14 16  1  0
 14 15  2  0
 16 17  1  0
 16 40  1  0
 16 41  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 20 25  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 26 27  1  0
 27 47  1  0
M  END
>  <Name>  (203)
TAM-UNI-c140e31a-17
 
>  <G-TOT>  (203)
-41.477
 
>  <RESIDUE_1>  (203)
GLY(143)A
 
>  <RESIDUE_2>  (203)
SER(144)A
 
>  <RESIDUE_3>  (203)
GLU(166)A
 
>  <original SMILES>  (203)
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2
 
>  <ref_mols>  (203)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (203)
x1093_0
 
$$$$
LON-WEI-adc59df6-90
  THINK    52020    3D                        LON-WEI-ADC59DF6-90(1)
 
 59 61                        999 V2000
    9.4310    0.6579   22.4917 C      0  0  0         999     1
    8.4129    1.4837   22.2284 C      0  0  0         999     2
    7.6392    1.3358   20.9555 C      0  0  0         999     3
    7.9344    0.4704   20.1661 O      0  0  0           1  1621
    6.6072    2.1724   20.6888 N      0  0  0         999     5
    6.2672    3.1927   21.6313 C      0  1  0         999     6
    7.0645    4.4708   21.2999 C      0  0  0         999     7
    7.2049    5.4503   22.4806 C      0  0  0         999     8
    7.6468    4.7873   23.8001 C      0  0  0         999     9
    7.0909    3.4061   23.9982 C      0  0  0         999    10
    7.2403    2.8607   25.2855 C      0  0  0         999    11
    6.7905    1.5546   25.5536 C      0  0  0         999    12
    6.9408    1.0102   26.8422 O      0  0  0           1  1823
    6.1910    0.7933   24.5350 C      0  0  0         999    14
    6.0409    1.3388   23.2460 C      0  0  0         999    15
    6.4899    2.6448   22.9779 C      0  0  0         999    16
    5.8640    2.0363   19.4746 C      0  1  0         999    17
    4.4531    2.4852   19.6953 C      0  0  0         999    18
    3.9548    2.3644   20.7890 O      0  0  0         999    19
    3.7405    3.0231   18.6759 N      0  0  0         999    20
    2.3931    3.4502   18.8927 C      0  0  0         999    21
    1.8196    4.0133   17.5990 C      0  0  0         999    22
    1.5527    2.2630   19.3438 C      0  0  0         999    23
    2.3692    4.5271   19.9695 C      0  0  0         999    24
    5.8683    0.6014   19.0477 C      0  0  0         999    25
    6.8830    0.1160   18.2072 C      0  0  0         999    26
    6.8367   -1.2377   17.8302 C      0  0  0         999    27
    5.7898   -2.0455   18.3186 C      0  0  0         999    28
    4.8148   -1.5796   19.1326 N      0  0  0           1  1339
    4.8529   -0.2728   19.4873 C      0  0  0         999    30
    9.9737    0.7617   23.3845 H      0  0  0         999    31
    9.6879   -0.0942   21.8056 H      0  0  0         999    32
    8.1559    2.2358   22.9147 H      0  0  0         999    33
    5.2145    3.4120   21.5320 H      0  0  0         999    34
    6.5861    4.9796   20.4760 H      0  0  0         999    35
    8.0553    4.1779   20.9854 H      0  0  0         999    36
    7.9168    6.2185   22.2175 H      0  0  0         999    37
    6.2463    5.9206   22.6444 H      0  0  0         999    38
    7.3425    5.4114   24.6271 H      0  0  0         999    39
    8.7249    4.7225   23.8028 H      0  0  0         999    40
    7.6878    3.4281   26.0470 H      0  0  0         999    41
    6.5757    0.1226   26.8171 H      0  0  0         999    42
    5.8554   -0.1813   24.7355 H      0  0  0         999    43
    5.5940    0.7705   22.4844 H      0  0  0         999    44
    6.3183    2.6422   18.7046 H      0  0  0         999    45
    4.1444    3.1184   17.7991 H      0  0  0         999    46
    2.4088    4.8567   17.2700 H      0  0  0         999    47
    0.8015    4.3318   17.7674 H      0  0  0         999    48
    1.8343    3.2475   16.8376 H      0  0  0         999    49
    1.9512    1.8557   20.2613 H      0  0  0         999    50
    0.5353    2.5861   19.5075 H      0  0  0         999    51
    1.5679    1.5017   18.5779 H      0  0  0         999    52
    2.7743    4.1367   20.8913 H      0  0  0         999    53
    1.3509    4.8473   20.1330 H      0  0  0         999    54
    2.9622    5.3700   19.6462 H      0  0  0         999    55
    7.6531    0.7451   17.8700 H      0  0  0         999    56
    7.5699   -1.6404   17.1957 H      0  0  0         999    57
    5.7654   -3.0569   18.0375 H      0  0  0         999    58
    4.0983    0.1033   20.1131 H      0  0  0         999    59
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  6 16  1  0
  6 34  1  0
  7  8  1  0
  7 35  1  0
  7 36  1  0
  8  9  1  0
  8 37  1  0
  8 38  1  0
  9 10  1  0
  9 39  1  0
  9 40  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 11 41  1  0
 12 14  1  0
 12 13  1  0
 13 42  1  0
 14 15  2  0
 14 43  1  0
 15 16  1  0
 15 44  1  0
 17 18  1  0
 17 25  1  0
 17 45  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 46  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 56  1  0
 27 28  1  0
 27 57  1  0
 28 29  2  0
 28 58  1  0
 29 30  1  0
 30 59  1  0
M  END
>  <Name>  (204)
LON-WEI-adc59df6-90
 
>  <G-TOT>  (204)
-41.446
 
>  <RESIDUE_1>  (204)
SER(144)A
 
>  <RESIDUE_2>  (204)
GLU(166)A
 
>  <RESIDUE_3>  (204)
GLN(189)A
 
>  <original SMILES>  (204)
C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (204)
x0072_0
 
>  <ref_pdb>  (204)
x1093_0
 
$$$$
LON-WEI-adc59df6-85
  THINK    52020    3D                        LON-WEI-ADC59DF6-85(28)
 
 52 54                        999 V2000
   11.3327    0.4340   22.4619 C      0  0  0         999     1
   10.2751   -0.3823   22.5153 C      0  0  0         999     2
    9.1406   -0.2014   21.5554 C      0  0  0         999     3
    9.1755    0.6894   20.7403 O      0  0  0           1  1621
    8.0749   -1.0369   21.6010 N      0  0  0         999     5
    6.9933   -0.8562   20.6833 C      0  0  0         999     6
    5.7989   -1.6518   20.5730 C      0  0  0         999     7
    5.0042   -1.1710   19.5868 N      0  0  0         999  1335
    5.6502   -0.1241   19.0707 N      0  0  0         999     9
    5.1471    0.6574   17.9839 C      0  0  0         999    10
    6.2778    1.2577   17.1536 C      0  0  0         999    11
    5.5082    2.1321   18.1386 C      0  0  0         999    12
    6.8699    0.1285   19.7036 C      0  0  0         999    13
    8.0320   -2.0946   22.5624 C      0  1  0         999    14
    7.2377   -3.2397   22.0159 C      0  0  0         999    15
    6.3385   -3.0227   21.2391 O      0  0  0           1  1335
    7.5253   -4.5100   22.3897 N      0  0  0         999    17
    6.7629   -5.5998   21.8644 C      0  0  0         999    18
    7.2826   -6.9119   22.4372 C      0  0  0         999    19
    6.8938   -5.6234   20.3472 C      0  0  0         999    20
    5.2986   -5.4248   22.2447 C      0  0  0         999    21
    7.3882   -1.5981   23.8193 C      0  0  0         999    22
    6.6722   -2.4813   24.6438 C      0  0  0         999    23
    6.0808   -1.9633   25.8094 C      0  0  0         999    24
    6.2412   -0.5941   26.1040 C      0  0  0         999    25
    6.9349    0.2560   25.3126 N      0  0  0           1  1823
    7.4960   -0.2404   24.1840 C      0  0  0         999    27
   12.1283    0.3072   23.1351 H      0  0  0         999    28
   11.3675    1.2018   21.7465 H      0  0  0         999    29
   10.2403   -1.1500   23.2307 H      0  0  0         999    30
    5.5755   -2.4852   21.1713 H      0  0  0         999    31
    4.2194    0.3788   17.5063 H      0  0  0         999    32
    5.9690    1.4402   16.1349 H      0  0  0         999    33
    7.3015    0.9851   17.3637 H      0  0  0         999    34
    4.7983    2.7700   17.6330 H      0  0  0         999    35
    5.9899    2.4751   19.0422 H      0  0  0         999    36
    7.5507    0.8981   19.4872 H      0  0  0         999    37
    9.0372   -2.4249   22.7792 H      0  0  0         999    38
    8.2481   -4.6801   23.0138 H      0  0  0         999    39
    7.1943   -6.9056   23.5136 H      0  0  0         999    40
    6.7055   -7.7316   22.0353 H      0  0  0         999    41
    8.3200   -7.0361   22.1636 H      0  0  0         999    42
    6.5277   -4.6968   19.9304 H      0  0  0         999    43
    6.3178   -6.4465   19.9508 H      0  0  0         999    44
    7.9321   -5.7512   20.0792 H      0  0  0         999    45
    4.9211   -4.4963   21.8426 H      0  0  0         999    46
    4.7242   -6.2478   21.8459 H      0  0  0         999    47
    5.2070   -5.4125   23.3207 H      0  0  0         999    48
    6.5814   -3.4979   24.3972 H      0  0  0         999    49
    5.5287   -2.5859   26.4497 H      0  0  0         999    50
    5.8013   -0.2161   26.9794 H      0  0  0         999    51
    8.0313    0.4102   23.5574 H      0  0  0         999    52
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 15  1  0
 14 22  1  0
 14 38  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 27 52  1  0
M  END
>  <Name>  (205)
LON-WEI-adc59df6-85
 
>  <G-TOT>  (205)
-41.419
 
>  <RESIDUE_1>  (205)
GLY(143)A
 
>  <RESIDUE_2>  (205)
GLU(166)A
 
>  <RESIDUE_3>  (205)
GLN(189)A
 
>  <original SMILES>  (205)
C=CC(=O)N(c1cnn(C2CC2)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (205)
x0072_0
 
>  <ref_pdb>  (205)
x1093_0
 
$$$$
NIC-BIO-ec630548-3
  THINK    52020    3D                        NIC-BIO-EC630548-3(1)
 
 44 46                        999 V2000
    5.6255    2.1385   17.8210 C      0  0  0         999     1
    5.3906    1.1759   18.8518 N      0  0  0         999     2
    5.8773   -0.0826   18.7274 C      0  0  0         999     3
    6.5104   -0.3963   17.7475 O      0  0  0           1  1344
    5.6243   -1.0810   19.8137 C      0  2  0         999     5
    5.5673   -2.4966   19.1998 C      0  0  0         999     6
    5.5991   -3.5232   20.2488 N      0  0  0           1  1335
    5.6549   -4.8301   19.6232 C      0  0  0         999     8
    6.6971   -3.4141   21.2166 C      0  0  0         999     9
    6.6860   -2.0103   21.8691 C      0  0  0         999    10
    6.6830   -0.9717   20.8278 N      0  0  0         999    11
    7.6004    0.0254   20.8046 C      0  0  0         999    12
    7.5659    0.8579   19.9300 O      0  0  0         999    13
    8.6564    0.0948   21.8633 C      0  0  0         999    14
    9.0458    1.5218   22.0936 C      0  0  0         999    15
   10.2996    1.9737   22.5031 C      0  0  0         999    16
   10.2290    3.3657   22.5988 N      0  0  0           1  1624
    8.9475    3.7977   22.2465 C      0  0  0         999    18
    8.4502    5.0551   22.2008 N      0  0  0         999    19
    7.1562    5.2143   21.8334 C      0  0  0         999    20
    6.3267    4.1259   21.4933 C      0  0  0         999    21
    6.8448    2.8214   21.5359 C      0  0  0         999    22
    8.1847    2.6557   21.9280 C      0  0  0         999    23
    5.1669    3.0786   18.0902 H      0  0  0         999    24
    6.6891    2.2806   17.6986 H      0  0  0         999    25
    5.2009    1.7836   16.8936 H      0  0  0         999    26
    4.8827    1.4236   19.6403 H      0  0  0         999    27
    4.6731   -0.8617   20.2759 H      0  0  0         999    28
    4.6581   -2.6005   18.6264 H      0  0  0         999    29
    6.4158   -2.6329   18.5456 H      0  0  0         999    30
    5.6790   -5.6008   20.3794 H      0  0  0         999    31
    6.5442   -4.8980   19.0142 H      0  0  0         999    32
    4.7831   -4.9665   19.0004 H      0  0  0         999    33
    6.5759   -4.1660   21.9822 H      0  0  0         999    34
    7.6385   -3.5665   20.7097 H      0  0  0         999    35
    7.5644   -1.8956   22.4868 H      0  0  0         999    36
    5.8019   -1.9067   22.4807 H      0  0  0         999    37
    9.5222   -0.4660   21.5436 H      0  0  0         999    38
    8.2739   -0.3264   22.7813 H      0  0  0         999    39
   11.1411    1.3781   22.7027 H      0  0  0         999    40
   10.9590    3.9446   22.8688 H      0  0  0         999    41
    6.7558    6.1844   21.8006 H      0  0  0         999    42
    5.3290    4.2897   21.2103 H      0  0  0         999    43
    6.2493    1.9945   21.2824 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 27  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 11  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7  9  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 40  1  0
 17 18  1  0
 17 41  1  0
 18 23  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 42  1  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
M  END
>  <Name>  (206)
NIC-BIO-ec630548-3
 
>  <G-TOT>  (206)
-41.371
 
>  <RESIDUE_1>  (206)
GLY(143)A
 
>  <RESIDUE_2>  (206)
SER(144)A
 
>  <RESIDUE_3>  (206)
GLU(166)A
 
>  <original SMILES>  (206)
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
 
>  <ref_mols>  (206)
x1093_0
 
>  <ref_pdb>  (206)
x1093_0
 
$$$$
SAL-INS-cba98abe-9
  THINK    52020    3D                        SAL-INS-CBA98ABE-9(5)
 
 47 50                        999 V2000
   10.5490    0.5155   22.0223 O      0  0  0         999     1
    9.7216    1.2368   22.5266 C      0  0  0         999     2
   10.0561    2.4968   22.8960 N      0  0  0           1  1624
   11.3905    2.9661   22.6860 C      0  0  0         999     4
   12.4618    2.2601   22.1245 N      0  0  0         999     5
   13.5756    3.1020   22.1126 C      0  0  0         999     6
   13.2483    4.2925   22.6379 N      0  0  0         999     7
   11.9039    4.2246   22.9964 C      0  0  0         999     8
    8.3266    0.7387   22.7433 C      0  0  0         999     9
    8.3468   -0.7449   22.9423 C      0  0  0         999    10
    9.6350   -1.5857   23.6150 S      0  0  0         999    11
    8.8942   -3.0771   23.4812 C      0  0  0         999    12
    9.1179   -4.4696   23.7606 C      0  0  0         999    13
    7.9860   -5.1765   23.3565 C      0  0  0         999    14
    7.0813   -4.2491   22.8337 N      0  0  0           1  1309
    7.6262   -2.9644   22.9108 C      0  0  0         999    16
    7.3124   -1.5824   22.5960 C      0  0  0         999    17
    6.0285   -1.1276   21.9748 C      0  0  0         999    18
    6.1783   -1.1197   20.4592 C      0  0  0         999    19
    4.8759   -0.6509   19.8239 C      0  0  0         999    20
    5.0231   -0.6033   18.3088 C      0  0  0         999    21
    6.1364    0.3620   17.9237 C      0  0  0         999    22
    6.2587    0.3979   16.5225 O      0  0  0           1  1344
    7.4551   -0.0936   18.5342 C      0  0  0         999    24
    7.3396   -0.1346   20.0522 C      0  0  0         999    25
    9.3934    3.0779   23.3011 H      0  0  0         999    26
   12.4347    1.3462   21.8006 H      0  0  0         999    27
   14.5254    2.8427   21.7478 H      0  0  0         999    28
   11.3576    5.0063   23.4357 H      0  0  0         999    29
    7.9087    1.2124   23.6193 H      0  0  0         999    30
    7.7212    0.9780   21.8816 H      0  0  0         999    31
    9.9815   -4.8817   24.1928 H      0  0  0         999    32
    7.8405   -6.2136   23.4312 H      0  0  0         999    33
    6.2074   -4.4642   22.4720 H      0  0  0         999    34
    5.2348   -1.8048   22.2537 H      0  0  0         999    35
    5.7924   -0.1319   22.3200 H      0  0  0         999    36
    6.4113   -2.1160   20.1135 H      0  0  0         999    37
    4.0830   -1.3359   20.0853 H      0  0  0         999    38
    4.6329    0.3352   20.1912 H      0  0  0         999    39
    4.0939   -0.2721   17.8690 H      0  0  0         999    40
    5.2617   -1.5903   17.9410 H      0  0  0         999    41
    5.8956    1.3499   18.2876 H      0  0  0         999    42
    6.9653    1.0122   16.3102 H      0  0  0         999    43
    8.2371    0.5962   18.2530 H      0  0  0         999    44
    7.6982   -1.0797   18.1667 H      0  0  0         999    45
    8.2707   -0.4833   20.4740 H      0  0  0         999    46
    7.1217    0.8552   20.4253 H      0  0  0         999    47
  1  2  2  0
  2  9  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  8  2  0
  4  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 17  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 35  1  0
 18 36  1  0
 19 20  1  0
 19 25  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 24  1  0
 22 23  1  0
 22 42  1  0
 23 43  1  0
 24 25  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END
>  <Name>  (207)
SAL-INS-cba98abe-9
 
>  <G-TOT>  (207)
-41.357
 
>  <RESIDUE_1>  (207)
ASN(142)A
 
>  <RESIDUE_2>  (207)
SER(144)A
 
>  <RESIDUE_3>  (207)
GLU(166)A
 
>  <original SMILES>  (207)
O=C(Cc1sc2cc[nH]c2c1CC1CCC(O)CC1)Nc1c[nH]cn1
 
>  <ref_mols>  (207)
x0104_0,x0387_0,x0434_0
 
>  <ref_pdb>  (207)
x1093_0
 
$$$$
TRY-UNI-9f475305-3
  THINK    52020    3D                        TRY-UNI-9F475305-3(1)
 
 39 41                        999 V2000
    5.0453    2.5590   26.1405 C      0  0  0         999     1
    6.1984    2.0168   25.3548 C      0  0  0         999     2
    6.8312    0.7940   25.5945 N      0  0  0           1  1823
    7.8562    0.6583   24.6580 N      0  0  0         999     4
    7.8372    1.8313   23.8268 C      0  0  0         999     5
    8.7631    2.1165   22.6855 C      0  2  0         999     6
    8.1709    1.5669   21.4252 C      0  0  0         999     7
    8.9018    1.1905   20.5401 O      0  0  0           1  1621
    6.8259    1.4921   21.2785 N      0  0  0         999     9
    6.2664    0.9661   20.0723 C      0  0  0         999    10
    7.1031    0.5219   19.0282 C      0  0  0         999    11
    6.6300    0.0225   17.8634 N      0  0  0           1  1344
    5.2871   -0.0477   17.7003 C      0  0  0         999    13
    4.3809    0.3696   18.6968 C      0  0  0         999    14
    4.8724    0.8832   19.9078 C      0  0  0         999    15
    3.9404    1.3292   20.9910 C      0  0  0         999    16
    8.9428    3.5962   22.5474 C      0  0  0         999    17
    8.0767    4.3354   21.7227 C      0  0  0         999    18
    8.2451    5.7260   21.5912 C      0  0  0         999    19
    9.2798    6.3786   22.2844 C      0  0  0         999    20
   10.1474    5.6393   23.1105 C      0  0  0         999    21
   11.4608    6.4651   23.9892 Cl     0  0  0         999    22
    9.9784    4.2487   23.2427 C      0  0  0         999    23
    6.8047    2.6564   24.2709 S      0  0  0         999    24
    4.7600    3.5190   25.7360 H      0  0  0         999    25
    4.2106    1.8773   26.0706 H      0  0  0         999    26
    5.3338    2.6733   27.1750 H      0  0  0         999    27
    9.7198    1.6507   22.8697 H      0  0  0         999    28
    6.2427    1.7954   21.9918 H      0  0  0         999    29
    8.1429    0.5817   19.1610 H      0  0  0         999    30
    4.9067   -0.4269   16.7981 H      0  0  0         999    31
    3.3461    0.2967   18.5345 H      0  0  0         999    32
    4.5111    1.6891   21.8343 H      0  0  0         999    33
    3.3273    0.4963   21.3021 H      0  0  0         999    34
    3.3087    2.1222   20.6188 H      0  0  0         999    35
    7.3036    3.8493   21.2044 H      0  0  0         999    36
    7.5977    6.2770   20.9750 H      0  0  0         999    37
    9.4051    7.4164   22.1861 H      0  0  0         999    38
   10.6247    3.6977   23.8599 H      0  0  0         999    39
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 17  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 23  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 23  1  0
 21 22  1  0
 23 39  1  0
M  END
>  <Name>  (208)
TRY-UNI-9f475305-3
 
>  <G-TOT>  (208)
-41.343
 
>  <RESIDUE_1>  (208)
SER(144)A
 
>  <RESIDUE_2>  (208)
GLU(166)A
 
>  <RESIDUE_3>  (208)
GLN(189)A
 
>  <original SMILES>  (208)
Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1
 
>  <ref_mols>  (208)
x0104_0,x0161_0
 
>  <ref_pdb>  (208)
x1093_0
 
$$$$
NAU-LAT-42d4957e-3
  THINK    52020    3D                        NAU-LAT-42D4957E-3(1)
 
 44 46                        999 V2000
   12.5300    4.7960   23.1368 N      0  0  0           3  1822
   12.8919    3.6324   22.0347 S      0  0  0         999     2
   12.1593    3.8824   20.8323 O      0  0  0         999     3
   14.2951    3.6451   21.7591 O      0  0  0         999     4
   12.4096    2.0135   22.6985 C      0  0  0         999     5
   13.3274    1.2603   23.4516 C      0  0  0         999     6
   12.9543    0.0049   23.9661 C      0  0  0         999     7
   11.6632   -0.4981   23.7277 C      0  0  0         999     8
   11.3403   -1.8251   24.3584 C      0  0  0         999     9
   10.0589   -2.4737   23.7963 C      0  0  0         999    10
    8.9361   -1.4707   23.4691 C      0  0  0         999    11
    9.4016   -0.2472   22.6551 N      0  0  0         999    12
    8.6350    0.3492   21.7103 C      0  0  0         999    13
    9.0580    1.3060   21.1062 O      0  0  0           1  1621
    7.3950   -0.1272   21.4432 N      0  0  0         999    15
    6.5276    0.4843   20.4295 C      0  0  0         999    16
    6.0675   -0.5547   19.3871 C      0  0  0         999    17
    5.5045   -1.8444   20.0055 C      0  0  0         999    18
    5.4144   -2.8326   19.0079 O      0  0  0           1  1335
    6.3661   -2.3762   21.1656 C      0  0  0         999    20
    6.8368   -1.2874   22.1507 C      0  0  0         999    21
   10.7843    0.2221   23.0071 C      0  0  0         999    22
   11.1165    1.5111   22.4602 C      0  0  0         999    23
   12.7908    5.6944   22.7837 H      0  0  0         999    24
   11.5471    4.7844   23.3205 H      0  0  0         999    25
   14.2919    1.6349   23.6303 H      0  0  0         999    26
   13.6406   -0.5566   24.5284 H      0  0  0         999    27
   11.2297   -1.6915   25.4244 H      0  0  0         999    28
   12.1678   -2.4965   24.1828 H      0  0  0         999    29
    9.6886   -3.1956   24.5091 H      0  0  0         999    30
   10.3172   -2.9983   22.8883 H      0  0  0         999    31
    8.1571   -1.9811   22.9222 H      0  0  0         999    32
    8.5181   -1.1170   24.4001 H      0  0  0         999    33
    7.0667    1.2756   19.9299 H      0  0  0         999    34
    5.6590    0.9030   20.9160 H      0  0  0         999    35
    5.3139   -0.1092   18.7547 H      0  0  0         999    36
    6.9156   -0.8159   18.7716 H      0  0  0         999    37
    4.5118   -1.6417   20.3793 H      0  0  0         999    38
    5.0613   -3.6254   19.4182 H      0  0  0         999    39
    5.8037   -3.1218   21.7081 H      0  0  0         999    40
    7.2400   -2.8521   20.7460 H      0  0  0         999    41
    7.5897   -1.7011   22.8052 H      0  0  0         999    42
    5.9948   -0.9641   22.7448 H      0  0  0         999    43
   10.4166    2.0593   21.9014 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
  9 28  1  0
  9 29  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  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 21  1  0
 16 17  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 17 37  1  0
 18 20  1  0
 18 19  1  0
 18 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 23  1  0
 23 44  1  0
M  END
>  <Name>  (209)
NAU-LAT-42d4957e-3
 
>  <G-TOT>  (209)
-41.33
 
>  <RESIDUE_1>  (209)
GLY(143)A
 
>  <RESIDUE_2>  (209)
GLU(166)A
 
>  <RESIDUE_3>  (209)
GLN(189)A
 
>  <original SMILES>  (209)
NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2
 
>  <ref_mols>  (209)
x0195_0,x0387_0,x0395_0
 
>  <ref_pdb>  (209)
x1093_0
 
$$$$
NIM-UNI-310206f0-70
  THINK    52020    3D                        NIM-UNI-310206F0-70(1)
 
 49 51                        999 V2000
    7.6921   -4.9909   20.9756 O      0  0  0           1   312
    7.1238   -4.8008   22.0252 C      0  0  0         999     2
    7.6230   -3.9074   22.9145 N      0  0  0         999     3
    8.8452   -3.1364   22.6425 C      0  0  0         999     4
    8.6289   -1.6247   22.8761 C      0  0  0         999     5
    7.9563   -1.3855   24.1598 N      0  0  0         999     6
    7.6395    0.2213   24.3008 S      0  0  0         999     7
    6.9765    0.4603   25.5456 O      0  0  0           1  1823
    8.8637    0.9610   24.2536 O      0  0  0         999     9
    6.5558    0.7468   22.9423 C      0  0  0         999    10
    4.8772    0.7316   23.0184 S      0  0  0         999    11
    4.6947    1.3265   21.4575 C      0  0  0         999    12
    3.4491    1.5691   20.8473 O      0  0  0         999    13
    3.7225    2.0545   19.5543 C      0  0  0         999    14
    5.0309    1.4654   19.0435 C      0  0  0         999    15
    5.3061    2.0070   17.6292 C      0  0  0         999    16
    6.3562    1.1739   16.8464 C      0  0  0         999    17
    6.1888   -0.2122   16.9757 O      0  0  0           1  1344
    6.0456   -0.7615   18.2588 C      0  0  0         999    19
    4.9531   -0.0677   19.1186 C      0  0  0         999    20
    5.9072    1.5484   20.8469 C      0  0  0         999    21
    7.0106    1.2049   21.7265 C      0  0  0         999    22
    6.7131   -2.1336   24.3799 C      0  0  0         999    23
    6.9749   -3.6512   24.2105 C      0  0  0         999    24
    5.8676   -5.5520   22.3441 C      0  0  0         999    25
    5.9068   -7.1498   21.5513 Cl     0  0  0         999    26
    9.1475   -3.2977   21.6176 H      0  0  0         999    27
    9.6313   -3.4835   23.2987 H      0  0  0         999    28
    9.5860   -1.1230   22.8753 H      0  0  0         999    29
    8.0195   -1.2264   22.0774 H      0  0  0         999    30
    2.9191    1.7744   18.8886 H      0  0  0         999    31
    3.8034    3.1316   19.5852 H      0  0  0         999    32
    5.8283    1.7960   19.6933 H      0  0  0         999    33
    5.6496    3.0289   17.7028 H      0  0  0         999    34
    4.3796    1.9975   17.0733 H      0  0  0         999    35
    6.3067    1.4382   15.7999 H      0  0  0         999    36
    7.3379    1.4328   17.2150 H      0  0  0         999    37
    5.8083   -1.8118   18.1680 H      0  0  0         999    38
    6.9908   -0.6701   18.7745 H      0  0  0         999    39
    5.0624   -0.3778   20.1481 H      0  0  0         999    40
    3.9822   -0.3823   18.7631 H      0  0  0         999    41
    6.0213    1.9184   19.8712 H      0  0  0         999    42
    8.0254    1.2948   21.4678 H      0  0  0         999    43
    6.3504   -1.9425   25.3798 H      0  0  0         999    44
    5.9701   -1.8153   23.6620 H      0  0  0         999    45
    6.0356   -4.1834   24.2530 H      0  0  0         999    46
    7.6188   -3.9952   25.0074 H      0  0  0         999    47
    5.7911   -5.6842   23.4144 H      0  0  0         999    48
    5.0146   -4.9939   21.9880 H      0  0  0         999    49
  1  2  2  0
  2 25  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 27  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6 23  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 22  2  0
 10 11  1  0
 11 12  1  0
 12 21  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 15 20  1  0
 15 33  1  0
 16 17  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 26  1  0
 25 48  1  0
 25 49  1  0
M  END
>  <Name>  (210)
NIM-UNI-310206f0-70
 
>  <G-TOT>  (210)
-41.327
 
>  <RESIDUE_1>  (210)
HIS(41)A
 
>  <RESIDUE_2>  (210)
SER(144)A
 
>  <RESIDUE_3>  (210)
GLN(189)A
 
>  <original SMILES>  (210)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1
 
>  <ref_mols>  (210)
x0770_0
 
>  <ref_pdb>  (210)
x1093_0
 
$$$$
MAK-UNK-1cb0e944-1
  THINK    52020    3D                        MAK-UNK-1CB0E944-1(24)
 
 37 38                        999 V2000
   14.1715   -0.6232   23.6222 N      0  0  0         999     1
   12.5961   -0.1772   23.4764 S      0  0  0         999     2
   12.5226    1.2467   23.3536 O      0  0  0         999  1344
   11.8654   -0.6006   24.6311 O      0  0  0         999     4
   11.8859   -0.9389   21.9884 C      0  0  0         999     5
   10.4512   -0.5268   21.8619 C      0  0  0         999     6
    9.9963    0.6033   21.1764 N      0  0  0         999     7
    8.6059    0.6242   21.2884 N      0  0  0           1  1621
    8.2058   -0.5193   22.0650 N      0  0  0         999     9
    9.3652   -1.2151   22.4114 C      0  0  0         999    10
    6.8662   -0.8771   22.4175 C      0  0  0         999    11
    6.2969   -1.7554   21.3464 C      0  0  0         999    12
    6.4480   -2.9531   21.4165 O      0  0  0           1  1335
    5.6178   -1.2127   20.3061 N      0  0  0         999    14
    5.4118    0.2363   20.1825 C      0  0  0         999    15
    5.9294    0.7611   18.8271 C      0  0  0         999    16
    5.4366   -0.0531   17.6191 C      0  0  0         999    17
    6.1992    0.2940   16.4872 O      0  0  0           1  1344
    5.5316   -1.5742   17.8437 C      0  0  0         999    19
    5.0445   -2.0369   19.2325 C      0  0  0         999    20
   14.5704   -0.2076   24.4401 H      0  0  0         999    21
   14.6787   -0.3197   22.8145 H      0  0  0         999    22
   12.4333   -0.6068   21.1177 H      0  0  0         999    23
   11.9482   -2.0150   22.0670 H      0  0  0         999    24
    9.4128   -2.0960   22.9818 H      0  0  0         999    25
    6.8718   -1.4125   23.3562 H      0  0  0         999    26
    6.2651    0.0160   22.5127 H      0  0  0         999    27
    5.9344    0.7403   20.9829 H      0  0  0         999    28
    4.3554    0.4496   20.2627 H      0  0  0         999    29
    5.6230    1.7901   18.7080 H      0  0  0         999    30
    7.0095    0.7282   18.8406 H      0  0  0         999    31
    4.4038    0.2030   17.4295 H      0  0  0         999    32
    5.8729   -0.2263   15.7489 H      0  0  0         999    33
    4.9546   -2.0794   17.0820 H      0  0  0         999    34
    6.5659   -1.8677   17.7338 H      0  0  0         999    35
    5.3296   -3.0682   19.3843 H      0  0  0         999    36
    3.9671   -1.9617   19.2697 H      0  0  0         999    37
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  1  0
  5 24  1  0
  6 10  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 25  1  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  1  0
 17 19  1  0
 17 18  1  0
 17 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
M  END
>  <Name>  (211)
MAK-UNK-1cb0e944-1
 
>  <G-TOT>  (211)
-41.324
 
>  <RESIDUE_1>  (211)
GLY(143)A
 
>  <RESIDUE_2>  (211)
SER(144)A
 
>  <RESIDUE_3>  (211)
GLU(166)A
 
>  <original SMILES>  (211)
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1
 
>  <ref_mols>  (211)
x0195_0,x0387_0
 
>  <ref_pdb>  (211)
x1093_0
 
$$$$
MAK-UNK-5e88aa6a-6
  THINK    52020    3D                        MAK-UNK-5E88AA6A-6(24)
 
 37 38                        999 V2000
   14.1715   -0.6232   23.6222 N      0  0  0         999     1
   12.5961   -0.1772   23.4764 S      0  0  0         999     2
   12.5226    1.2467   23.3536 O      0  0  0         999  1344
   11.8654   -0.6006   24.6311 O      0  0  0         999     4
   11.8859   -0.9389   21.9884 C      0  0  0         999     5
   10.4512   -0.5268   21.8619 C      0  0  0         999     6
    9.9963    0.6033   21.1764 N      0  0  0         999     7
    8.6059    0.6242   21.2884 N      0  0  0           1  1621
    8.2058   -0.5193   22.0650 N      0  0  0         999     9
    9.3652   -1.2151   22.4114 C      0  0  0         999    10
    6.8662   -0.8771   22.4175 C      0  0  0         999    11
    6.2969   -1.7554   21.3464 C      0  0  0         999    12
    6.4480   -2.9531   21.4165 O      0  0  0           1  1335
    5.6178   -1.2127   20.3061 N      0  0  0         999    14
    5.4118    0.2363   20.1825 C      0  0  0         999    15
    5.9294    0.7611   18.8271 C      0  0  0         999    16
    5.4366   -0.0531   17.6191 C      0  0  0         999    17
    6.1992    0.2940   16.4872 O      0  0  0           1  1344
    5.5316   -1.5742   17.8437 C      0  0  0         999    19
    5.0445   -2.0369   19.2325 C      0  0  0         999    20
   14.5704   -0.2076   24.4401 H      0  0  0         999    21
   14.6787   -0.3197   22.8145 H      0  0  0         999    22
   12.4333   -0.6068   21.1177 H      0  0  0         999    23
   11.9482   -2.0150   22.0670 H      0  0  0         999    24
    9.4128   -2.0960   22.9818 H      0  0  0         999    25
    6.8718   -1.4125   23.3562 H      0  0  0         999    26
    6.2651    0.0160   22.5127 H      0  0  0         999    27
    5.9344    0.7403   20.9829 H      0  0  0         999    28
    4.3554    0.4496   20.2627 H      0  0  0         999    29
    5.6230    1.7901   18.7080 H      0  0  0         999    30
    7.0095    0.7282   18.8406 H      0  0  0         999    31
    4.4038    0.2030   17.4295 H      0  0  0         999    32
    5.8729   -0.2263   15.7489 H      0  0  0         999    33
    4.9546   -2.0794   17.0820 H      0  0  0         999    34
    6.5659   -1.8677   17.7338 H      0  0  0         999    35
    5.3296   -3.0682   19.3843 H      0  0  0         999    36
    3.9671   -1.9617   19.2697 H      0  0  0         999    37
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  1  0
  5 24  1  0
  6 10  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 25  1  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  1  0
 17 19  1  0
 17 18  1  0
 17 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
M  END
>  <Name>  (212)
MAK-UNK-5e88aa6a-6
 
>  <G-TOT>  (212)
-41.324
 
>  <RESIDUE_1>  (212)
GLY(143)A
 
>  <RESIDUE_2>  (212)
SER(144)A
 
>  <RESIDUE_3>  (212)
GLU(166)A
 
>  <original SMILES>  (212)
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1
 
>  <ref_mols>  (212)
x0195_0,x0387_0
 
>  <ref_pdb>  (212)
x1093_0
 
$$$$
LON-WEI-adc59df6-88
  THINK    52020    3D                        LON-WEI-ADC59DF6-88(1)
 
 55 57                        999 V2000
    5.6908   -1.1444   18.7514 C      0  0  0         999     1
    6.0826   -0.8324   19.9911 C      0  0  0         999     2
    6.3617   -1.9165   20.9849 C      0  0  0         999     3
    6.2306   -3.0748   20.6679 O      0  0  0           1  1335
    6.7615   -1.5988   22.2399 N      0  0  0         999     5
    7.0276   -2.6343   23.1894 C      0  0  0         999     6
    6.8741   -3.9825   22.8215 C      0  0  0         999     7
    7.1351   -5.0020   23.7555 C      0  0  0         999     8
    7.5497   -4.6736   25.0583 C      0  0  0         999     9
    7.8518   -5.8308   25.9705 C      0  0  0         999    10
    7.9706   -5.4254   27.4537 N      0  0  0         999    11
    8.6396   -4.0562   27.6813 C      0  0  0         999    12
    9.5211   -3.8822   28.4886 O      0  0  0         999    13
    8.0857   -2.9283   26.7886 N      0  0  0         999    14
    7.6970   -3.3837   25.4111 C      0  0  0         999    15
    7.4439   -2.3049   24.4931 C      0  0  0         999    16
    6.9173   -0.2275   22.6150 C      0  1  0         999    17
    8.3172    0.2178   22.3263 C      0  0  0         999    18
    8.5793    0.6925   21.2469 O      0  0  0           1  1621
    9.2825    0.0894   23.2685 N      0  0  0         999    20
   10.6176    0.5166   22.9870 C      0  0  0         999    21
   11.5025    0.2656   24.2007 C      0  0  0         999    22
   11.1582   -0.2647   21.7966 C      0  0  0         999    23
   10.6160    2.0041   22.6591 C      0  0  0         999    24
    6.6397   -0.0779   24.0783 C      0  0  0         999    25
    5.7356   -0.9411   24.7187 C      0  0  0         999    26
    5.5049   -0.7539   26.0928 C      0  0  0         999    27
    6.1947    0.2752   26.7655 C      0  0  0         999    28
    7.0694    1.1037   26.1501 N      0  0  0           1  1823
    7.2839    0.9306   24.8239 C      0  0  0         999    30
    5.4953   -0.3832   18.0553 H      0  0  0         999    31
    5.5786   -2.1509   18.4742 H      0  0  0         999    32
    6.1949    0.1740   20.2684 H      0  0  0         999    33
    6.5645   -4.2290   21.8488 H      0  0  0         999    34
    7.0200   -6.0084   23.4795 H      0  0  0         999    35
    8.7745   -6.2962   25.6569 H      0  0  0         999    36
    7.0559   -6.5552   25.8776 H      0  0  0         999    37
    7.6519   -5.9836   28.1802 H      0  0  0         999    38
    7.9967   -2.0100   27.0883 H      0  0  0         999    39
    7.5655   -1.3041   24.7863 H      0  0  0         999    40
    6.2235    0.3800   22.0533 H      0  0  0         999    41
    9.0676   -0.2922   24.1341 H      0  0  0         999    42
   11.1278    0.8156   25.0512 H      0  0  0         999    43
   12.5102    0.5872   23.9818 H      0  0  0         999    44
   11.5055   -0.7897   24.4297 H      0  0  0         999    45
   10.5371   -0.0935   20.9297 H      0  0  0         999    46
   12.1666    0.0584   21.5843 H      0  0  0         999    47
   11.1618   -1.3185   22.0320 H      0  0  0         999    48
    9.9906    2.1920   21.7990 H      0  0  0         999    49
   11.6248    2.3246   22.4451 H      0  0  0         999    50
   10.2364    2.5569   23.5056 H      0  0  0         999    51
    5.2467   -1.7031   24.1870 H      0  0  0         999    52
    4.8301   -1.3705   26.6094 H      0  0  0         999    53
    6.0212    0.4047   27.7928 H      0  0  0         999    54
    7.9553    1.5714   24.3326 H      0  0  0         999    55
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  6 16  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 15  2  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  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
 16 40  1  0
 17 18  1  0
 17 25  1  0
 17 41  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 42  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  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
M  END
>  <Name>  (213)
LON-WEI-adc59df6-88
 
>  <G-TOT>  (213)
-41.281
 
>  <RESIDUE_1>  (213)
GLY(143)A
 
>  <RESIDUE_2>  (213)
GLU(166)A
 
>  <RESIDUE_3>  (213)
GLN(189)A
 
>  <original SMILES>  (213)
C=CC(=O)N(c1ccc2c(c1)NC(=O)NC2)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (213)
x0072_0
 
>  <ref_pdb>  (213)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-6
  THINK    52020    3D                        BEN-VAN-D2B455E2-6(39)
 
 45 47                        999 V2000
    3.9405   -5.7710   22.0030 C      0  0  0         999     1
    4.9882   -6.1131   21.2462 C      0  0  0         999     2
    6.3616   -5.6438   21.6131 C      0  0  0         999     3
    7.3075   -5.9479   20.9260 O      0  0  0           1   312
    6.5437   -4.8776   22.7157 N      0  0  0           1  1309
    7.7868   -4.4529   23.0478 C      0  0  0         999     6
    8.7358   -4.7544   22.3639 O      0  0  0         999     7
    7.9754   -3.6069   24.2684 C      0  1  0         999     8
    6.9135   -3.9777   25.3243 C      0  0  0         999     9
    6.2762   -2.6679   25.8346 C      0  0  0         999    10
    6.8863   -1.5059   25.0217 C      0  0  0         999    11
    7.7552   -2.1236   23.9091 C      0  2  0         999    12
    9.0751   -1.4195   23.8540 C      0  0  0         999    13
   10.2485   -1.8172   24.6107 C      0  0  0         999    14
   11.3118   -0.9840   24.3571 C      0  0  0         999    15
   10.9145    0.2220   23.2578 S      0  0  0         999    16
    9.3327   -0.3122   23.0801 C      0  0  0         999    17
    8.3236    0.3388   22.1862 C      0  0  0         999    18
    8.7173    1.4310   21.4828 N      0  0  0           1  1621
    7.8040    2.0122   20.6729 C      0  0  0         999    20
    6.4916    1.5103   20.5573 C      0  0  0         999    21
    5.5300    2.1261   19.6964 N      0  0  0         999  1309
    4.2113    1.5827   19.5934 C      0  0  0         999    23
    6.1690    0.3745   21.3279 C      0  0  0         999    24
    7.0814   -0.2057   22.1379 N      0  0  0         999    25
    2.9772   -6.1002   21.7456 H      0  0  0         999    26
    4.0809   -5.1732   22.8547 H      0  0  0         999    27
    4.8478   -6.7109   20.3945 H      0  0  0         999    28
    5.7842   -4.6334   23.2674 H      0  0  0         999    29
    8.9673   -3.7497   24.6712 H      0  0  0         999    30
    7.3867   -4.4935   26.1469 H      0  0  0         999    31
    6.1566   -4.6075   24.8807 H      0  0  0         999    32
    5.2085   -2.6993   25.6752 H      0  0  0         999    33
    6.4900   -2.5370   26.8851 H      0  0  0         999    34
    6.0948   -0.9196   24.5789 H      0  0  0         999    35
    7.4932   -0.8841   25.6631 H      0  0  0         999    36
    7.2516   -2.0432   22.9571 H      0  0  0         999    37
   10.2807   -2.6360   25.2672 H      0  0  0         999    38
   12.2590   -1.0889   24.7978 H      0  0  0         999    39
    8.0790    2.8587   20.1160 H      0  0  0         999    40
    5.7722    2.9123   19.1824 H      0  0  0         999    41
    3.6279    2.1732   18.9026 H      0  0  0         999    42
    4.2696    0.5655   19.2352 H      0  0  0         999    43
    3.7400    1.5955   20.5650 H      0  0  0         999    44
    5.2010   -0.0282   21.2711 H      0  0  0         999    45
  1  2  2  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 29  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 12  1  0
  8 30  1  0
  9 10  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 10 33  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
 13 14  1  0
 13 17  2  0
 14 15  2  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 25  1  0
 19 20  1  0
 20 21  2  0
 20 40  1  0
 21 24  1  0
 21 22  1  0
 22 23  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 25  2  0
 24 45  1  0
M  END
>  <Name>  (214)
BEN-VAN-d2b455e2-6
 
>  <G-TOT>  (214)
-41.268
 
>  <RESIDUE_1>  (214)
HIS(41)A
 
>  <RESIDUE_2>  (214)
ASN(142)A
 
>  <RESIDUE_3>  (214)
GLU(166)A
 
>  <original SMILES>  (214)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
 
>  <ref_mols>  (214)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (214)
x1093_0
 
$$$$
SID-ELM-2583a2cd-4
  THINK    52020    3D                        SID-ELM-2583A2CD-4(1)
 
 37 39                        999 V2000
    8.6597    1.1450   20.8530 O      0  0  0           1  1621
    8.7573    0.6196   21.9364 C      0  0  0         999     2
    8.1020   -0.5392   22.1888 N      0  0  0         999     3
    7.2951   -1.1401   21.1726 C      0  0  0         999     4
    6.5886   -2.3376   21.4060 C      0  0  0         999     5
    5.8275   -2.9109   20.4468 N      0  0  0           1  1335
    5.7667   -2.2885   19.2420 C      0  0  0         999     7
    6.4095   -1.1333   18.9351 N      0  0  0         999     8
    6.4156   -0.4513   17.7886 N      0  0  0           1  1344
    7.2026    0.6308   18.0014 C      0  0  0         999    10
    7.7212    0.6139   19.3438 C      0  0  0         999    11
    7.1973   -0.5403   19.9250 C      0  0  0         999    12
    9.6021    1.2488   23.0001 C      0  0  0         999    13
   11.0262    0.7174   22.9045 C      0  0  0         999    14
   11.8805    1.3600   23.9893 C      0  0  0         999    15
   13.2995    0.8102   23.9287 C      0  0  0         999    16
   13.2833   -0.6978   24.1409 C      0  0  0         999    17
   12.4472   -1.3672   23.0582 C      0  0  0         999    18
   11.0172   -0.8457   23.1074 C      0  0  0         999    19
    8.1803   -0.9612   23.0587 H      0  0  0         999    20
    6.6553   -2.7958   22.3484 H      0  0  0         999    21
    5.1799   -2.7331   18.4934 H      0  0  0         999    22
    7.4051    1.3751   17.2890 H      0  0  0         999    23
    8.3579    1.3196   19.7901 H      0  0  0         999    24
    9.1942    1.0088   23.9708 H      0  0  0         999    25
    9.6084    2.3206   22.8674 H      0  0  0         999    26
   11.4361    0.9538   21.9337 H      0  0  0         999    27
   11.9042    2.4294   23.8400 H      0  0  0         999    28
   11.4534    1.1429   24.9572 H      0  0  0         999    29
   13.8965    1.2740   24.7000 H      0  0  0         999    30
   13.7282    1.0313   22.9624 H      0  0  0         999    31
   14.2939   -1.0763   24.0982 H      0  0  0         999    32
   12.8587   -0.9187   25.1090 H      0  0  0         999    33
   12.4445   -2.4355   23.2170 H      0  0  0         999    34
   12.8745   -1.1501   22.0903 H      0  0  0         999    35
   10.4394   -1.3068   22.3201 H      0  0  0         999    36
   10.5782   -1.0836   24.0651 H      0  0  0         999    37
  1  2  2  0
  2 13  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  5 21  1  0
  6  7  2  0
  7  8  1  0
  7 22  1  0
  8 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 23  1  0
 11 12  2  0
 11 24  1  0
 13 14  1  0
 13 25  1  0
 13 26  1  0
 14 15  1  0
 14 19  1  0
 14 27  1  0
 15 16  1  0
 15 28  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  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 36  1  0
 19 37  1  0
M  END
>  <Name>  (215)
SID-ELM-2583a2cd-4
 
>  <G-TOT>  (215)
-41.228
 
>  <RESIDUE_1>  (215)
GLY(143)A
 
>  <RESIDUE_2>  (215)
SER(144)A
 
>  <RESIDUE_3>  (215)
GLU(166)A
 
>  <original SMILES>  (215)
O=C(CC1CCCCC1)Nc1cncn2nccc12
 
>  <ref_mols>  (215)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (215)
x1093_0
 
$$$$
HAR-NEW-e34cb1ae-6
  THINK    52020    3D                        HAR-NEW-E34CB1AE-6(3)
 
 47 49                        999 V2000
    6.8807   -0.5809   22.5242 C      0  0  0         999     1
    7.6823   -1.1743   23.5491 N      0  0  0         999     2
    7.8147   -2.6593   23.7315 C      0  0  0         999     3
    7.3203   -3.4553   22.6832 C      0  0  0         999     4
    7.3601   -4.8580   22.7847 C      0  0  0         999     5
    6.7213   -5.8837   21.4303 S      0  0  0         999     6
    5.5190   -5.0708   20.6600 N      0  0  0           1  1309
    7.7779   -6.1458   20.5032 O      0  0  0         999     8
    6.2167   -7.1159   21.9517 O      0  0  0         999     9
    7.8943   -5.4658   23.9345 C      0  0  0         999    10
    8.3896   -4.6697   24.9845 C      0  0  0         999    11
    8.3506   -3.2671   24.8825 C      0  0  0         999    12
    8.9247   -2.4753   25.9809 C      0  0  0         999    13
    8.5576   -0.9773   25.9753 C      0  0  0         999    14
    8.4913   -0.3497   24.5697 C      0  1  0         999    15
    7.8928    1.0184   24.6747 C      0  0  0         999    16
    7.1024    1.2548   25.5572 O      0  0  0           1  1823
    8.2348    1.9837   23.7874 N      0  0  0         999    18
    7.6780    3.3396   23.8591 C      0  0  0         999    19
    8.7955    4.3998   23.9285 C      0  0  0         999    20
    9.8862    4.2205   22.8603 C      0  0  0         999    21
   10.9965    5.0163   23.1972 O      0  0  0           3  1624
   10.3414    2.7571   22.7113 C      0  0  0         999    23
    9.1853    1.7368   22.6949 C      0  0  0         999    24
    6.9452    0.4948   22.5960 H      0  0  0         999    25
    5.8529   -0.8881   22.6494 H      0  0  0         999    26
    7.2377   -0.9002   21.5563 H      0  0  0         999    27
    6.9211   -3.0025   21.8240 H      0  0  0         999    28
    5.1573   -5.6250   19.9103 H      0  0  0         999    29
    5.8802   -4.2131   20.2940 H      0  0  0         999    30
    7.9238   -6.5128   24.0098 H      0  0  0         999    31
    8.7880   -5.1228   25.8438 H      0  0  0         999    32
   10.0002   -2.5716   25.9563 H      0  0  0         999    33
    8.5758   -2.8981   26.9114 H      0  0  0         999    34
    9.2801   -0.4361   26.5682 H      0  0  0         999    35
    7.5891   -0.8660   26.4400 H      0  0  0         999    36
    9.5002   -0.2487   24.1977 H      0  0  0         999    37
    7.0535    3.4224   24.7363 H      0  0  0         999    38
    7.0762    3.5197   22.9805 H      0  0  0         999    39
    8.3570    5.3812   23.8228 H      0  0  0         999    40
    9.2605    4.3393   24.9014 H      0  0  0         999    41
    9.4967    4.5577   21.9111 H      0  0  0         999    42
   11.6613    4.8869   22.5169 H      0  0  0         999    43
   10.9114    2.6573   21.7995 H      0  0  0         999    44
   10.9894    2.5193   23.5419 H      0  0  0         999    45
    9.5892    0.7399   22.7931 H      0  0  0         999    46
    8.6638    1.8127   21.7522 H      0  0  0         999    47
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  4 28  1  0
  5 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  7 29  1  0
  7 30  1  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 13 33  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  2  0
 16 18  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 23  1  0
 21 22  1  0
 21 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END
>  <Name>  (216)
HAR-NEW-e34cb1ae-6
 
>  <G-TOT>  (216)
-41.207
 
>  <RESIDUE_1>  (216)
ASN(142)A
 
>  <RESIDUE_2>  (216)
GLU(166)A
 
>  <RESIDUE_3>  (216)
GLN(189)A
 
>  <original SMILES>  (216)
CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1
 
>  <ref_mols>  (216)
x0107_0,x0195_0,x0305_0,x0387_0
 
>  <ref_pdb>  (216)
x1093_0
 
$$$$
BEN-DND-61647d40-15
  THINK    52020    3D                        BEN-DND-61647D40-15(28)
 
 33 35                        999 V2000
    7.7515   -5.0507   21.1309 O      0  0  0           1   312
    6.8829   -4.3842   21.6412 C      0  0  0         999     2
    6.6842   -4.4404   22.9804 N      0  0  0           1  1309
    7.5029   -5.2889   23.7896 C      0  0  0         999     4
    8.4929   -6.0889   23.1925 C      0  0  0         999     5
    9.2979   -6.9247   23.9882 C      0  0  0         999     6
    9.1134   -6.9610   25.3816 C      0  0  0         999     7
    8.1224   -6.1604   25.9803 C      0  0  0         999     8
    7.8864   -6.2063   27.7470 Cl     0  0  0         999     9
    7.3181   -5.3239   25.1847 C      0  0  0         999    10
    6.0259   -3.4959   20.7941 C      0  0  0         999    11
    6.6265   -2.1263   20.7295 C      0  0  0         999    12
    7.4038   -1.6336   21.7974 C      0  0  0         999    13
    7.9646   -0.4025   21.7971 N      0  0  0         999  1621
    7.7618    0.3885   20.7162 C      0  0  0         999    15
    7.0026   -0.0299   19.6042 C      0  0  0         999    16
    6.8148    0.8036   18.4828 C      0  0  0         999    17
    6.0946    0.4334   17.3990 N      0  0  0           1  1344
    5.5283   -0.7971   17.4017 C      0  0  0         999    19
    5.6723   -1.6940   18.4800 C      0  0  0         999    20
    6.4242   -1.3114   19.6027 C      0  0  0         999    21
    5.9868   -3.9052   23.3902 H      0  0  0         999    22
    8.6316   -6.0627   22.1521 H      0  0  0         999    23
   10.0370   -7.5217   23.5412 H      0  0  0         999    24
    9.7144   -7.5848   25.9751 H      0  0  0         999    25
    6.5799   -4.7256   25.6316 H      0  0  0         999    26
    5.9608   -3.9064   19.7973 H      0  0  0         999    27
    5.0367   -3.4351   21.2234 H      0  0  0         999    28
    7.5547   -2.2515   22.6328 H      0  0  0         999    29
    8.1857    1.3491   20.7062 H      0  0  0         999    30
    7.2548    1.7569   18.4890 H      0  0  0         999    31
    4.9610   -1.0942   16.5696 H      0  0  0         999    32
    5.2206   -2.6412   18.4440 H      0  0  0         999    33
  1  2  2  0
  2 11  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  6 24  1  0
  7  8  2  0
  7 25  1  0
  8 10  1  0
  8  9  1  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  2  0
 15 30  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 19 20  2  0
 19 32  1  0
 20 21  1  0
 20 33  1  0
M  END
>  <Name>  (217)
BEN-DND-61647d40-15
 
>  <G-TOT>  (217)
-41.177
 
>  <RESIDUE_1>  (217)
HIS(41)A
 
>  <RESIDUE_2>  (217)
ASN(142)A
 
>  <RESIDUE_3>  (217)
SER(144)A
 
>  <original SMILES>  (217)
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1
 
>  <ref_mols>  (217)
x0072_0
 
>  <ref_pdb>  (217)
x1093_0
 
$$$$
MAK-UNK-f2409524-25
  THINK    52020    3D                        MAK-UNK-F2409524-25(1)
 
 53 56                        999 V2000
    6.5462   -3.5187   22.5169 C      0  0  0         999     1
    6.4965   -2.7343   21.2429 C      0  0  0         999     2
    5.8184   -3.1217   20.3212 O      0  0  0           1  1335
    7.2119   -1.5898   21.1236 N      0  0  0         999     4
    7.1643   -0.8405   19.9064 C      0  0  0         999     5
    6.3790   -1.2834   18.8226 C      0  0  0         999     6
    6.3017   -0.6199   17.6462 N      0  0  0           1  1344
    7.0184    0.5216   17.5114 C      0  0  0         999     8
    7.8237    1.0363   18.5481 C      0  0  0         999     9
    7.8997    0.3501   19.7709 C      0  0  0         999    10
    8.7386    0.8705   20.8964 C      0  0  0         999    11
    7.9070    1.8083   21.7615 C      0  0  0         999    12
    8.7490    2.3360   22.9157 C      0  2  0         999    13
    9.2255    1.1812   23.7726 C      0  0  0         999    14
    8.7071    0.1569   24.4918 N      0  0  0         999    15
    9.7506   -0.5132   24.9832 N      0  0  0         999    16
   10.9779    0.0299   24.5944 C      0  0  0         999    17
   10.6637    1.1384   23.8091 C      0  0  0         999    18
   11.1633    2.3005   23.0307 C      0  0  0         999    19
    9.9937    2.9517   22.3892 N      0  0  0           1  1624
    9.6263   -1.6662   25.8199 C      0  0  0         999    21
    9.5696   -1.2301   27.2781 C      0  0  0         999    22
    9.4007   -2.4461   28.1793 C      0  0  0         999    23
    8.1105   -3.1767   27.8315 C      0  0  0         999    24
    8.1479   -3.6381   26.3807 C      0  0  0         999    25
    8.3007   -2.4376   25.4560 C      0  0  0         999    26
    7.1980   -3.0249   23.2225 H      0  0  0         999    27
    6.9236   -4.5099   22.3133 H      0  0  0         999    28
    5.5527   -3.5907   22.9343 H      0  0  0         999    29
    7.7563   -1.2788   21.8636 H      0  0  0         999    30
    5.8281   -2.1702   18.9338 H      0  0  0         999    31
    6.9727    1.0426   16.6008 H      0  0  0         999    32
    8.3626    1.9263   18.4068 H      0  0  0         999    33
    9.5843    1.4086   20.4944 H      0  0  0         999    34
    9.0898    0.0437   21.4959 H      0  0  0         999    35
    7.5620    2.6374   21.1616 H      0  0  0         999    36
    7.0560    1.2722   22.1549 H      0  0  0         999    37
    8.1892    3.0465   23.5057 H      0  0  0         999    38
   11.9355   -0.3226   24.8417 H      0  0  0         999    39
   11.6466    3.0004   23.6963 H      0  0  0         999    40
   11.8602    1.9673   22.2760 H      0  0  0         999    41
    9.9979    3.9287   22.6027 H      0  0  0         999    42
   10.4758   -2.3157   25.6693 H      0  0  0         999    43
   10.4857   -0.7187   27.5347 H      0  0  0         999    44
    8.7342   -0.5605   27.4195 H      0  0  0         999    45
    9.3642   -2.1257   29.2101 H      0  0  0         999    46
   10.2385   -3.1134   28.0411 H      0  0  0         999    47
    7.9997   -4.0349   28.4776 H      0  0  0         999    48
    7.2723   -2.5108   27.9739 H      0  0  0         999    49
    7.2299   -4.1564   26.1458 H      0  0  0         999    50
    8.9834   -4.3076   26.2393 H      0  0  0         999    51
    8.3522   -2.7771   24.4322 H      0  0  0         999    52
    7.4539   -1.7783   25.5764 H      0  0  0         999    53
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 36  1  0
 12 37  1  0
 13 14  1  0
 13 20  1  0
 13 38  1  0
 14 18  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 39  1  0
 18 19  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 22  1  0
 21 26  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END
>  <Name>  (218)
MAK-UNK-f2409524-25
 
>  <G-TOT>  (218)
-41.076
 
>  <RESIDUE_1>  (218)
GLY(143)A
 
>  <RESIDUE_2>  (218)
SER(144)A
 
>  <RESIDUE_3>  (218)
GLU(166)A
 
>  <original SMILES>  (218)
CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21
 
>  <ref_mols>  (218)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (218)
x1093_0
 
$$$$
CHA-KIN-ceadbd93-4
  THINK    52020    3D                        CHA-KIN-CEADBD93-4(27)
 
 46 48                        999 V2000
    8.4916    1.3022   20.5718 O      0  0  0           1  1621
    8.3462    0.5173   21.4789 C      0  0  0         999     2
    7.5828   -0.5881   21.3021 N      0  0  0         999  1309
    6.9491   -0.8256   20.0423 C      0  0  0         999     4
    7.1085    0.0838   18.9772 C      0  0  0         999     5
    6.5274   -0.0858   17.7674 N      0  0  0           1  1344
    5.7552   -1.1829   17.5807 C      0  0  0         999     7
    5.5491   -2.1439   18.5915 C      0  0  0         999     8
    6.1565   -1.9701   19.8457 C      0  0  0         999     9
    5.9662   -2.9736   20.9401 C      0  0  0         999    10
    5.7648   -4.2491   20.3812 O      0  0  0           1  1309
    9.0099    0.7658   22.7974 C      0  0  0         999    12
   10.4007    0.1452   22.7963 C      0  0  0         999    13
   11.2420    0.7813   21.6975 C      0  0  0         999    14
   11.3649    2.1875   21.9277 N      0  0  0         999    15
   10.4622    2.9665   22.5424 N      0  0  0         999  1621
   10.9288    4.1530   22.5547 N      0  0  0         999    17
   12.1212    4.2311   21.9729 N      0  0  0         999    18
   12.4449    2.9880   21.5519 C      0  0  0         999    19
   11.0628    0.3822   24.1475 C      0  0  0         999    20
   12.4413   -0.2649   24.1728 C      0  0  0         999    21
   12.3166   -1.7652   23.9402 C      0  0  0         999    22
   11.6712   -2.0300   22.5861 C      0  0  0         999    23
   10.2827   -1.4057   22.5398 C      0  0  0         999    24
    7.4660   -1.2186   22.0303 H      0  0  0         999    25
    7.7065    0.9332   19.1298 H      0  0  0         999    26
    5.2930   -1.3229   16.6485 H      0  0  0         999    27
    4.9462   -2.9836   18.4082 H      0  0  0         999    28
    6.8452   -2.9915   21.5676 H      0  0  0         999    29
    5.1062   -2.7004   21.5338 H      0  0  0         999    30
    5.6467   -4.8666   21.1070 H      0  0  0         999    31
    8.4193    0.3218   23.5856 H      0  0  0         999    32
    9.0906    1.8297   22.9646 H      0  0  0         999    33
   12.2242    0.3320   21.6924 H      0  0  0         999    34
   10.7675    0.6150   20.7415 H      0  0  0         999    35
   13.3186    2.6895   21.0516 H      0  0  0         999    36
   11.1624    1.4444   24.3159 H      0  0  0         999    37
   10.4505   -0.0476   24.9263 H      0  0  0         999    38
   12.9018   -0.0890   25.1339 H      0  0  0         999    39
   13.0548    0.1683   23.3966 H      0  0  0         999    40
   13.2988   -2.2138   23.9625 H      0  0  0         999    41
   11.7067   -2.1991   24.7187 H      0  0  0         999    42
   11.5899   -3.0958   22.4307 H      0  0  0         999    43
   12.2833   -1.6001   21.8073 H      0  0  0         999    44
    9.8439   -1.5769   21.5678 H      0  0  0         999    45
    9.6600   -1.8517   23.3013 H      0  0  0         999    46
  1  2  2  0
  2 12  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
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 28  1  0
  9 10  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 20  1  0
 13 24  1  0
 14 15  1  0
 14 34  1  0
 14 35  1  0
 15 19  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 21 40  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
 24 45  1  0
 24 46  1  0
M  END
>  <Name>  (219)
CHA-KIN-ceadbd93-4
 
>  <G-TOT>  (219)
-41.064
 
>  <RESIDUE_1>  (219)
ASN(142)A
 
>  <RESIDUE_2>  (219)
SER(144)A
 
>  <RESIDUE_3>  (219)
GLU(166)A
 
>  <original SMILES>  (219)
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cnccc1CO
 
>  <ref_mols>  (219)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (219)
x1093_0
 
$$$$
LON-WEI-adc59df6-70
  THINK    52020    3D                        LON-WEI-ADC59DF6-70(2)
 
 54 55                        999 V2000
    7.3981   -1.7369   27.2113 C      0  0  0         999     1
    7.1177   -1.7539   25.9042 C      0  0  0         999     2
    6.8908   -0.4689   25.1706 C      0  0  0         999     3
    6.9568    0.5832   25.7604 O      0  0  0           1  1823
    6.6115   -0.4859   23.8447 N      0  0  0         999     5
    6.5413   -1.7309   23.1449 C      0  0  0         999     6
    6.2516   -1.7850   21.7663 C      0  0  0         999     7
    6.1807   -2.9601   21.1015 N      0  0  0           1  1335
    6.3998   -4.0949   21.8133 C      0  0  0         999     9
    6.3204   -5.3409   21.1160 N      0  0  0         999    10
    6.5426   -6.5674   21.8170 C      0  0  0         999    11
    6.0191   -5.3605   19.7182 C      0  0  0         999    12
    6.6889   -4.1328   23.1388 N      0  0  0         999  1335
    6.7588   -2.9586   23.8033 C      0  0  0         999    14
    6.3870    0.7412   23.1455 C      0  1  0         999    15
    5.4485    0.5055   22.0032 C      0  0  0         999    16
    4.6163   -0.3661   22.0875 O      0  0  0         999    17
    5.5318    1.2640   20.8836 N      0  0  0         999    18
    4.6326    1.0342   19.7957 C      0  0  0         999    19
    4.9329    2.0119   18.6673 C      0  0  0         999    20
    4.8057   -0.3915   19.2890 C      0  0  0         999    21
    3.1995    1.2330   20.2714 C      0  0  0         999    22
    7.6894    1.2593   22.6200 C      0  0  0         999    23
    8.4746    2.1220   23.4020 C      0  0  0         999    24
    9.6858    2.5858   22.8594 C      0  0  0         999    25
   10.0626    2.1585   21.5698 C      0  0  0         999    26
    9.3088    1.3236   20.8182 N      0  0  0           1  1621
    8.1366    0.8849   21.3363 C      0  0  0         999    28
    7.5572   -2.6382   27.7259 H      0  0  0         999    29
    7.4593   -0.8222   27.7233 H      0  0  0         999    30
    7.0564   -2.6686   25.3922 H      0  0  0         999    31
    6.0868   -0.8899   21.2425 H      0  0  0         999    32
    6.4427   -7.3989   21.1351 H      0  0  0         999    33
    5.8153   -6.6642   22.6095 H      0  0  0         999    34
    7.5366   -6.5656   22.2392 H      0  0  0         999    35
    6.0012   -6.3807   19.3646 H      0  0  0         999    36
    5.0531   -4.9067   19.5532 H      0  0  0         999    37
    6.7736   -4.8063   19.1797 H      0  0  0         999    38
    6.9793   -2.9603   24.8298 H      0  0  0         999    39
    5.9572    1.4665   23.8205 H      0  0  0         999    40
    6.2014    1.9629   20.8199 H      0  0  0         999    41
    4.8129    3.0269   19.0163 H      0  0  0         999    42
    4.2532    1.8324   17.8474 H      0  0  0         999    43
    5.9483    1.8672   18.3288 H      0  0  0         999    44
    4.5950   -1.0936   20.0822 H      0  0  0         999    45
    4.1263   -0.5647   18.4675 H      0  0  0         999    46
    5.8215   -0.5299   18.9489 H      0  0  0         999    47
    2.9771    0.5434   21.0722 H      0  0  0         999    48
    2.5217    1.0575   19.4491 H      0  0  0         999    49
    3.0773    2.2457   20.6264 H      0  0  0         999    50
    8.1664    2.4118   24.3630 H      0  0  0         999    51
   10.2996    3.2395   23.4055 H      0  0  0         999    52
   10.9714    2.5047   21.1740 H      0  0  0         999    53
    7.5387    0.2420   20.7605 H      0  0  0         999    54
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 10 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 14  1  0
 14 39  1  0
 15 16  1  0
 15 23  1  0
 15 40  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 41  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 53  1  0
 27 28  1  0
 28 54  1  0
M  END
>  <Name>  (220)
LON-WEI-adc59df6-70
 
>  <G-TOT>  (220)
-41.04
 
>  <RESIDUE_1>  (220)
GLY(143)A
 
>  <RESIDUE_2>  (220)
GLU(166)A
 
>  <RESIDUE_3>  (220)
GLN(189)A
 
>  <original SMILES>  (220)
C=CC(=O)N(c1cnc(N(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (220)
x0072_0
 
>  <ref_pdb>  (220)
x1093_0
 
$$$$
MAK-UNK-9955b1f3-6
  THINK    52020    3D                        MAK-UNK-9955B1F3-6(3)
 
 26 26                        999 V2000
    4.9795    4.8084   22.3491 N      0  0  0           3  1628
    5.0044    3.8088   21.5989 C      0  0  0         999     2
    5.0342    2.6117   20.7005 C      0  0  0         999     3
    5.7869    1.5447   21.0609 N      0  0  0         999     4
    5.7954    0.4678   20.2420 C      0  0  0         999     5
    5.0634    0.4095   19.0386 C      0  0  0         999     6
    4.2907    1.5209   18.6587 C      0  0  0         999     7
    4.2776    2.6370   19.5110 C      0  0  0         999     8
    5.1081   -0.8157   18.1794 C      0  1  0         999     9
    5.3439   -2.0212   19.0350 C      0  0  0         999    10
    4.8992   -3.0907   18.6919 O      0  0  0         999    11
    6.0512   -1.9136   20.1858 N      0  0  0         999    12
    6.2454   -2.9233   20.8968 C      0  0  0         999    13
    6.9525   -2.8156   22.0476 N      0  0  0         999    14
    5.7487   -4.1253   20.5166 N      0  0  0           1  1309
    6.1854   -0.6899   17.2171 N      0  0  0           1  1344
    6.3747   -0.3641   20.5159 H      0  0  0         999    17
    3.7400    1.5166   17.7647 H      0  0  0         999    18
    3.7085    3.4842   19.2641 H      0  0  0         999    19
    4.1692   -0.9232   17.6567 H      0  0  0         999    20
    7.1032   -3.5991   22.5993 H      0  0  0         999    21
    7.3080   -1.9552   22.3198 H      0  0  0         999    22
    5.8994   -4.9088   21.0683 H      0  0  0         999    23
    5.2425   -4.2023   19.6928 H      0  0  0         999    24
    6.2235   -1.5042   16.6379 H      0  0  0         999    25
    7.0536   -0.5875   17.7027 H      0  0  0         999    26
  1  2  3  0
  2  3  1  0
  3  8  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 17  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  7 18  1  0
  8 19  1  0
  9 10  1  0
  9 16  1  0
  9 20  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 21  1  0
 14 22  1  0
 15 23  1  0
 15 24  1  0
 16 25  1  0
 16 26  1  0
M  END
>  <Name>  (221)
MAK-UNK-9955b1f3-6
 
>  <G-TOT>  (221)
-40.946
 
>  <RESIDUE_1>  (221)
ASN(142)A
 
>  <RESIDUE_2>  (221)
SER(144)A
 
>  <RESIDUE_3>  (221)
GLU(166)A
 
>  <original SMILES>  (221)
N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1
 
>  <ref_mols>  (221)
x0991_0,x1077_0,x1249_0
 
>  <ref_pdb>  (221)
x1093_0
 
$$$$
CHR-SOS-e960e883-2
  THINK    52020    3D                        CHR-SOS-E960E883-2(6)
 
 46 48                        999 V2000
    6.2453   -5.9012   22.7340 N      0  0  0           1  1309
    7.6376   -5.3375   22.0684 S      0  0  0         999     2
    8.7400   -6.0890   22.5829 O      0  0  0         999   312
    7.5829   -5.4689   20.6456 O      0  0  0           1   312
    7.8473   -3.5916   22.5178 C      0  0  0         999     5
    8.5406   -3.2452   23.6909 C      0  0  0         999     6
    8.7031   -1.8918   24.0401 C      0  0  0         999     7
    8.1722   -0.8839   23.2163 C      0  0  0         999     8
    7.4777   -1.2296   22.0414 C      0  0  0         999     9
    6.9111   -0.1573   21.1639 C      0  0  0         999    10
    7.9381    0.2658   20.1215 C      0  0  0         999    11
    9.1656    0.7930   20.7966 C      0  0  0         999    12
    9.2464    1.9714   21.0505 O      0  0  0           1  1621
   10.1792   -0.0458   21.1209 N      0  0  0         999    14
   11.3498    0.4633   21.7659 C      0  0  0         999    15
   11.4491    1.8297   22.0748 C      0  0  0         999    16
   12.6236    2.2807   22.7027 C      0  0  0         999    17
   13.6363    1.3474   23.0038 C      0  0  0         999    18
   13.5390    0.0303   22.7110 N      0  0  0         999  1344
   12.4118   -0.4029   22.0965 C      0  0  0         999    20
    6.4982    1.0536   22.0267 C      0  0  0         999    21
    5.0684    1.4627   21.6146 C      0  0  0         999    22
    4.5765    0.4429   20.5650 C      0  0  0         999    23
    5.6332   -0.6751   20.4731 C      0  0  0         999    24
    7.3162   -2.5832   21.6918 C      0  0  0         999    25
    6.1166   -6.8633   22.4943 H      0  0  0         999    26
    6.2927   -5.8107   23.7288 H      0  0  0         999    27
    8.9377   -3.9970   24.3072 H      0  0  0         999    28
    9.2211   -1.6345   24.9167 H      0  0  0         999    29
    8.2939    0.1260   23.4772 H      0  0  0         999    30
    7.5148    1.0371   19.4946 H      0  0  0         999    31
    8.2021   -0.5861   19.5125 H      0  0  0         999    32
   10.1108   -0.9914   20.9157 H      0  0  0         999    33
   10.6698    2.4948   21.8437 H      0  0  0         999    34
   12.7441    3.2955   22.9432 H      0  0  0         999    35
   14.5079    1.6911   23.4782 H      0  0  0         999    36
   12.3267   -1.4218   21.8573 H      0  0  0         999    37
    7.1761    1.8748   21.8447 H      0  0  0         999    38
    6.5178    0.7847   23.0726 H      0  0  0         999    39
    4.4205    1.4335   22.4783 H      0  0  0         999    40
    5.0753    2.4561   21.1906 H      0  0  0         999    41
    3.6333    0.0235   20.8824 H      0  0  0         999    42
    4.4635    0.9246   19.6051 H      0  0  0         999    43
    5.8443   -0.8898   19.4357 H      0  0  0         999    44
    5.2767   -1.5647   20.9710 H      0  0  0         999    45
    6.7995   -2.8406   20.8148 H      0  0  0         999    46
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8  9  2  0
  8 30  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 10 21  1  0
 10 24  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 33  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 36  1  0
 19 20  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END
>  <Name>  (222)
CHR-SOS-e960e883-2
 
>  <G-TOT>  (222)
-40.829
 
>  <RESIDUE_1>  (222)
HIS(41)A
 
>  <RESIDUE_2>  (222)
ASN(142)A
 
>  <RESIDUE_3>  (222)
GLU(166)A
 
>  <original SMILES>  (222)
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1
 
>  <ref_mols>  (222)
x0678_0,x0946_0
 
>  <ref_pdb>  (222)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-26
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-26(20)
 
 56 57                        999 V2000
    7.4618    0.9341   19.0462 C      0  0  0         999     1
    7.4459   -0.0741   19.9241 C      0  0  0         999     2
    8.3019   -0.0121   21.1506 C      0  0  0         999     3
    8.9993    0.9535   21.3523 O      0  0  0           1  1621
    8.2949   -1.0391   22.0346 N      0  0  0         999     5
    7.4668   -2.1797   21.7928 C      0  0  0         999     6
    6.6321   -2.3411   20.7425 N      0  0  0         999  1335
    6.0393   -3.4947   20.8435 O      0  0  0           1  1335
    6.4574   -4.1532   21.9723 C      0  0  0         999     9
    7.3817   -3.3570   22.6320 C      0  0  0         999    10
    5.9937   -5.5051   22.4174 C      0  0  0         999    11
    4.9786   -6.0395   21.4155 C      0  0  0         999    12
    7.1843   -6.4522   22.4863 C      0  0  0         999    13
    5.3465   -5.3966   23.7918 C      0  0  0         999    14
    9.1132   -0.9826   23.2058 C      0  2  0         999    15
   10.3446   -0.1803   22.9213 C      0  0  0         999    16
   10.3029    0.7003   22.0953 O      0  0  0         999    17
   11.4971   -0.4397   23.5850 N      0  0  0         999    18
   12.6700    0.3301   23.3088 C      0  0  0         999    19
   13.8197   -0.1569   24.1810 C      0  0  0         999    20
   13.0457    0.1706   21.8415 C      0  0  0         999    21
   12.3949    1.7983   23.6055 C      0  0  0         999    22
    8.3459   -0.3379   24.3178 C      0  0  0         999    23
    8.5799   -0.6905   25.6586 C      0  0  0         999    24
    7.8407   -0.0461   26.6713 C      0  0  0         999    25
    6.9047    0.8970   26.4172 N      0  0  0           1  1823
    6.6714    1.2293   25.1249 C      0  0  0         999    27
    7.3707    0.6374   24.0532 C      0  0  0         999    28
    6.8615    0.8907   18.1859 H      0  0  0         999    29
    8.0749    1.7693   19.2170 H      0  0  0         999    30
    6.8330   -0.9093   19.7534 H      0  0  0         999    31
    7.8958   -3.5591   23.5248 H      0  0  0         999    32
    4.6341   -7.0157   21.7235 H      0  0  0         999    33
    5.4408   -6.1135   20.4423 H      0  0  0         999    34
    4.1380   -5.3635   21.3623 H      0  0  0         999    35
    6.8596   -7.4312   22.8069 H      0  0  0         999    36
    7.6389   -6.5276   21.5097 H      0  0  0         999    37
    7.9080   -6.0669   23.1895 H      0  0  0         999    38
    5.0094   -6.3690   24.1191 H      0  0  0         999    39
    4.5030   -4.7243   23.7385 H      0  0  0         999    40
    6.0676   -5.0112   24.4975 H      0  0  0         999    41
    9.3952   -1.9838   23.4964 H      0  0  0         999    42
   11.5264   -1.1476   24.2474 H      0  0  0         999    43
   13.5634   -0.0483   25.2245 H      0  0  0         999    44
   14.7034    0.4256   23.9666 H      0  0  0         999    45
   14.0158   -1.1972   23.9669 H      0  0  0         999    46
   12.2365    0.5135   21.2137 H      0  0  0         999    47
   13.9316    0.7524   21.6333 H      0  0  0         999    48
   13.2439   -0.8704   21.6336 H      0  0  0         999    49
   11.5804    2.1529   22.9912 H      0  0  0         999    50
   13.2811    2.3784   23.3950 H      0  0  0         999    51
   12.1328    1.9102   24.6473 H      0  0  0         999    52
    9.2934   -1.4215   25.9015 H      0  0  0         999    53
    8.0254   -0.3110   27.6705 H      0  0  0         999    54
    5.9425    1.9549   24.9134 H      0  0  0         999    55
    7.1639    0.9238   23.0644 H      0  0  0         999    56
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 53  1  0
 25 26  2  0
 25 54  1  0
 26 27  1  0
 27 28  2  0
 27 55  1  0
 28 56  1  0
M  END
>  <Name>  (223)
ERI-UCB-fbdd3ea1-26
 
>  <G-TOT>  (223)
-40.807
 
>  <RESIDUE_1>  (223)
GLY(143)A
 
>  <RESIDUE_2>  (223)
GLU(166)A
 
>  <RESIDUE_3>  (223)
GLN(189)A
 
>  <original SMILES>  (223)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccncc1
 
>  <ref_mols>  (223)
x0072_0
 
>  <ref_pdb>  (223)
x1093_0
 
$$$$
WAR-XCH-6eb0722e-4
  THINK    52020    3D                        WAR-XCH-6EB0722E-4(3)
 
 41 42                        999 V2000
    5.4444   -6.6103   21.8888 C      0  0  0         999     1
    7.0880   -5.8403   21.8901 S      0  0  0         999     2
    7.9806   -6.6454   22.6646 O      0  0  0         999     3
    7.5730   -5.7358   20.5489 O      0  0  0           1   312
    6.9924   -4.3447   22.5633 N      0  0  0           1  1309
    8.2994   -3.7169   22.5645 C      0  0  0         999     6
    8.2095   -2.3277   23.1822 C      0  0  0         999     7
    9.5622   -1.6866   23.1790 C      0  0  0         999     8
   10.7180   -2.4822   23.2686 C      0  0  0         999     9
   11.9897   -1.8802   23.2662 C      0  0  0         999    10
   12.1066   -0.4821   23.1741 C      0  0  0         999    11
   13.7184    0.2803   23.1711 Cl     0  0  0         999    12
   10.9500    0.3154   23.0844 C      0  0  0         999    13
    9.6783   -0.2868   23.0858 C      0  0  0         999    14
    8.5036    0.5233   22.9926 N      0  0  0         999    15
    8.6153    1.8703   22.8974 C      0  0  0         999    16
    7.6242    2.5564   22.8174 O      0  0  0         999    17
    9.8412    2.4476   22.8922 N      0  0  0           1  1624
    9.9616    3.8693   22.7959 C      0  0  0         999    19
    8.8133    4.6733   22.7106 C      0  0  0         999    20
    8.9880    6.0648   22.6108 C      0  0  0         999    21
   10.2966    6.5891   22.6133 C      0  0  0         999    22
   11.4028    5.8153   22.7005 N      0  0  0         999    23
   11.2354    4.4738   22.7859 C      0  0  0         999    24
    4.7575   -6.0134   21.3072 H      0  0  0         999    25
    5.5123   -7.5988   21.4592 H      0  0  0         999    26
    5.0830   -6.6850   22.9039 H      0  0  0         999    27
    6.3554   -3.7833   22.0349 H      0  0  0         999    28
    8.6582   -3.6348   21.5492 H      0  0  0         999    29
    8.9862   -4.3206   23.1393 H      0  0  0         999    30
    7.5247   -1.7229   22.6064 H      0  0  0         999    31
    7.8519   -2.4081   24.1981 H      0  0  0         999    32
   10.6320   -3.5264   23.3373 H      0  0  0         999    33
   12.8521   -2.4754   23.3331 H      0  0  0         999    34
   11.0363    1.3596   23.0164 H      0  0  0         999    35
    7.6268    0.1085   22.9976 H      0  0  0         999    36
   10.6370    1.8965   22.9537 H      0  0  0         999    37
    7.8533    4.2481   22.7210 H      0  0  0         999    38
    8.1574    6.7029   22.5356 H      0  0  0         999    39
   10.4184    7.6298   22.5443 H      0  0  0         999    40
   12.0860    3.8612   22.8470 H      0  0  0         999    41
  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 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 11 13  2  0
 11 12  1  0
 13 14  1  0
 13 35  1  0
 14 15  1  0
 15 16  1  0
 15 36  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 37  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 22 23  2  0
 22 40  1  0
 23 24  1  0
 24 41  1  0
M  END
>  <Name>  (224)
WAR-XCH-6eb0722e-4
 
>  <G-TOT>  (224)
-40.8
 
>  <RESIDUE_1>  (224)
HIS(41)A
 
>  <RESIDUE_2>  (224)
ASN(142)A
 
>  <RESIDUE_3>  (224)
GLU(166)A
 
>  <original SMILES>  (224)
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1
 
>  <ref_mols>  (224)
x0072_0,x0305_0,x0434_0
 
>  <ref_pdb>  (224)
x1093_0
 
$$$$
WAR-XCH-b6889685-30
  THINK    52020    3D                        WAR-XCH-B6889685-30(31)
 
 47 49                        999 V2000
   12.6949    5.2406   21.9452 C      0  0  0         999     1
   12.6066    3.7874   22.2933 C      0  0  0         999     2
   13.7652    2.9909   22.2875 C      0  0  0         999     3
   13.6825    1.6247   22.6136 C      0  0  0         999     4
   12.4413    1.0540   22.9458 C      0  0  0         999     5
   11.2807    1.8507   22.9519 C      0  0  0         999     6
   11.3635    3.2171   22.6267 C      0  0  0         999     7
   10.1848    4.0267   22.6350 N      0  0  0           1  1822
    8.9216    3.4503   22.9773 C      0  2  0         999     9
    8.2136    2.9887   21.6903 C      0  0  0         999    10
    7.0202    2.0429   21.9328 C      0  0  0         999    11
    7.3687    0.9669   22.8703 N      0  0  0         999    12
    7.1883   -0.4132   22.5423 C      0  0  0         999    13
    7.5319   -1.4079   23.4746 C      0  0  0         999    14
    7.3557   -2.7662   23.1527 C      0  0  0         999    15
    6.8358   -3.1307   21.8983 C      0  0  0         999    16
    6.6088   -4.8831   21.4837 S      0  0  0         999    17
    6.2661   -5.7209   22.8549 N      0  0  0           1  1309
    7.8190   -5.3903   20.9154 O      0  0  0           1   312
    5.5368   -5.0251   20.5480 O      0  0  0         999    20
    6.4914   -2.1355   20.9642 C      0  0  0         999    21
    6.6667   -0.7772   21.2865 C      0  0  0         999    22
    7.9135    1.3949   24.1641 C      0  0  0         999    23
    9.1439    2.3057   23.9789 C      0  0  0         999    24
   11.7136    5.6882   22.0023 H      0  0  0         999    25
   13.0794    5.3463   20.9415 H      0  0  0         999    26
   13.3576    5.7371   22.6385 H      0  0  0         999    27
   14.6927    3.4159   22.0396 H      0  0  0         999    28
   14.5485    1.0309   22.6089 H      0  0  0         999    29
   12.3799    0.0345   23.1891 H      0  0  0         999    30
   10.3532    1.4252   23.1991 H      0  0  0         999    31
   10.2415    4.9682   22.4089 H      0  0  0         999    32
    8.3149    4.2081   23.4505 H      0  0  0         999    33
    7.8696    3.8567   21.1475 H      0  0  0         999    34
    8.9350    2.4707   21.0757 H      0  0  0         999    35
    6.7126    1.6098   20.9925 H      0  0  0         999    36
    6.1989    2.6124   22.3421 H      0  0  0         999    37
    7.9203   -1.1369   24.4118 H      0  0  0         999    38
    7.6127   -3.5082   23.8498 H      0  0  0         999    39
    6.1383   -6.6894   22.6410 H      0  0  0         999    40
    7.0219   -5.6212   23.5020 H      0  0  0         999    41
    6.1037   -2.4069   20.0269 H      0  0  0         999    42
    6.4084   -0.0349   20.5902 H      0  0  0         999    43
    8.1977    0.5243   24.7365 H      0  0  0         999    44
    7.1520    1.9378   24.7042 H      0  0  0         999    45
    9.4200    2.7236   24.9357 H      0  0  0         999    46
    9.9643    1.6993   23.6243 H      0  0  0         999    47
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 28  1  0
  4  5  1  0
  4 29  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 24  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 21  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 18 40  1  0
 18 41  1  0
 21 22  1  0
 21 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END
>  <Name>  (225)
WAR-XCH-b6889685-30
 
>  <G-TOT>  (225)
-40.758
 
>  <RESIDUE_1>  (225)
HIS(41)A
 
>  <RESIDUE_2>  (225)
ASN(142)A
 
>  <RESIDUE_3>  (225)
GLN(189)A
 
>  <original SMILES>  (225)
Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
 
>  <ref_mols>  (225)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (225)
x1093_0
 
$$$$
BEN-VAN-d8fd1356-7
  THINK    52020    3D                        BEN-VAN-D8FD1356-7(54)
 
 42 45                        999 V2000
   13.2039    6.2450   23.5058 C      0  0  0         999     1
   12.6612    5.6999   22.1913 C      0  0  0         999     2
   11.6876    4.6004   22.4816 C      0  0  0         999     3
   10.3142    4.7500   22.6695 C      0  0  0         999     4
    9.7881    3.4802   22.9195 N      0  0  0           1  1624
   10.8126    2.5303   22.8836 C      0  0  0         999     6
   10.8212    1.1355   23.0607 C      0  0  0         999     7
    9.6203    0.4537   23.3299 O      0  0  0         999     8
    9.9395   -0.9113   23.4514 C      0  0  0         999     9
   11.2225   -1.3006   23.2583 N      0  0  0         999  1823
   11.5137   -2.6153   23.3878 C      0  0  0         999    11
   10.5474   -3.5903   23.7092 C      0  0  0         999    12
    9.2136   -3.1883   23.8988 C      0  0  0         999    13
    8.9119   -1.8228   23.7695 C      0  0  0         999    14
    8.1471   -4.1857   24.2286 C      0  0  0         999    15
    7.5270   -4.6938   22.9644 C      0  0  0         999    16
    6.2107   -5.1355   22.7806 N      0  0  0           1  1309
    6.0657   -5.5190   21.4460 C      0  0  0         999    18
    7.2248   -5.3373   20.7947 N      0  0  0           1   312
    8.1360   -4.8289   21.7176 C      0  0  0         999    20
   12.0299    0.4212   22.9689 C      0  0  0         999    21
   13.2308    1.1011   22.7000 C      0  0  0         999    22
   14.4160    0.4000   22.6101 F      0  0  0         999    23
   13.2232    2.4975   22.5225 C      0  0  0         999    24
   12.0143    3.2117   22.6132 C      0  0  0         999    25
   13.9088    7.0401   23.3130 H      0  0  0         999    26
   13.6986    5.4510   24.0457 H      0  0  0         999    27
   12.3868    6.6269   24.0997 H      0  0  0         999    28
   13.4766    5.3110   21.5995 H      0  0  0         999    29
   12.1642    6.4905   21.6487 H      0  0  0         999    30
    9.7751    5.6502   22.6304 H      0  0  0         999    31
    8.8533    3.2870   23.0921 H      0  0  0         999    32
   12.5065   -2.9243   23.2420 H      0  0  0         999    33
   10.8194   -4.5998   23.8054 H      0  0  0         999    34
    7.9281   -1.4832   23.9088 H      0  0  0         999    35
    7.3890   -3.7129   24.8353 H      0  0  0         999    36
    8.5817   -5.0107   24.7735 H      0  0  0         999    37
    5.5205   -5.1690   23.4614 H      0  0  0         999    38
    5.1834   -5.8930   21.0169 H      0  0  0         999    39
    9.1346   -4.5835   21.5054 H      0  0  0         999    40
   12.0351   -0.6204   23.1014 H      0  0  0         999    41
   14.1196    3.0061   22.3223 H      0  0  0         999    42
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  2 30  1  0
  3  4  2  0
  3 25  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  1  0
  6 25  2  0
  7 21  2  0
  7  8  1  0
  8  9  1  0
  9 14  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 14 35  1  0
 15 16  1  0
 15 36  1  0
 15 37  1  0
 16 20  2  0
 16 17  1  0
 17 18  1  0
 17 38  1  0
 18 19  2  0
 18 39  1  0
 19 20  1  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 42  1  0
M  END
>  <Name>  (226)
BEN-VAN-d8fd1356-7
 
>  <G-TOT>  (226)
-40.75
 
>  <RESIDUE_1>  (226)
HIS(41)A
 
>  <RESIDUE_2>  (226)
ASN(142)A
 
>  <RESIDUE_3>  (226)
GLU(166)A
 
>  <original SMILES>  (226)
CCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)cc12
 
>  <ref_mols>  (226)
x0104_0,x0107_0,x0946_0,x0995_0
 
>  <ref_pdb>  (226)
x1093_0
 
$$$$
DAR-DIA-23aa0b97-7
  THINK    52020    3D                        DAR-DIA-23AA0B97-7(5)
 
 30 31                        999 V2000
    6.1128   -0.0767   16.8662 N      0  0  0           1  1344
    6.4309   -0.5637   17.9726 C      0  0  0         999     2
    6.8118   -1.1470   19.2976 C      0  0  0         999     3
    5.9436   -2.0337   19.9664 C      0  0  0         999     4
    6.2319   -2.5851   21.1677 N      0  0  0           1  1335
    7.4117   -2.2615   21.7493 C      0  0  0         999     6
    8.3387   -1.3875   21.1452 C      0  0  0         999     7
    9.5727   -1.0818   21.7998 N      0  0  0         999     8
    9.8534   -1.6300   23.0068 C      0  0  0         999     9
    9.0611   -2.3770   23.5297 O      0  0  0         999  1335
   11.1452   -1.3101   23.6920 C      0  0  0         999    11
   11.5841    0.0719   23.3199 C      0  0  0         999    12
   12.9541    0.4014   23.2763 C      0  0  0         999    13
   13.4080    1.6344   22.9540 N      0  0  0         999    14
   12.4952    2.5923   22.6638 C      0  0  0         999    15
   11.1073    2.3443   22.6785 C      0  0  0         999    16
   10.1854    3.3901   22.3599 N      0  0  0           1  1822
   10.6367    1.0628   23.0080 C      0  0  0         999    18
    8.0413   -0.8194   19.8957 C      0  0  0         999    19
    5.0299   -2.2781   19.5106 H      0  0  0         999    20
    7.6447   -2.6771   22.6850 H      0  0  0         999    21
   10.2089   -0.4819   21.3799 H      0  0  0         999    22
   11.0074   -1.3667   24.7617 H      0  0  0         999    23
   11.8994   -2.0211   23.3883 H      0  0  0         999    24
   13.6556   -0.3458   23.5048 H      0  0  0         999    25
   12.8340    3.5555   22.4189 H      0  0  0         999    26
    9.2313    3.2157   22.3710 H      0  0  0         999    27
   10.5142    4.2740   22.1328 H      0  0  0         999    28
    9.6083    0.8512   23.0212 H      0  0  0         999    29
    8.7169   -0.1697   19.4225 H      0  0  0         999    30
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 19  2  0
  4  5  2  0
  4 20  1  0
  5  6  1  0
  6  7  2  0
  6 21  1  0
  7 19  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 23  1  0
 11 24  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 13 25  1  0
 14 15  1  0
 15 16  2  0
 15 26  1  0
 16 18  1  0
 16 17  1  0
 17 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  END
>  <Name>  (227)
DAR-DIA-23aa0b97-7
 
>  <G-TOT>  (227)
-40.704
 
>  <RESIDUE_1>  (227)
GLY(143)A
 
>  <RESIDUE_2>  (227)
SER(144)A
 
>  <RESIDUE_3>  (227)
GLN(189)A
 
>  <original SMILES>  (227)
N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1
 
>  <ref_mols>  (227)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (227)
x1093_0
 
$$$$
LON-WEI-adc59df6-81
  THINK    52020    3D                        LON-WEI-ADC59DF6-81(1)
 
 47 48                        999 V2000
    9.9025    0.6040   23.9584 C      0  0  0         999     1
    8.8787   -0.1547   23.5536 C      0  0  0         999     2
    8.3148    0.0209   22.1781 C      0  0  0         999     3
    8.7847    0.8481   21.4337 O      0  0  0           1  1621
    7.2773   -0.7480   21.7680 N      0  0  0         999     5
    6.7415   -0.5788   20.4529 C      0  0  0         999     6
    7.3020    0.5295   19.3270 S      0  0  0         999     7
    6.1535    0.0214   18.2028 C      0  0  0         999     8
    5.3527   -0.9485   18.6171 N      0  0  0         999     9
    5.6916   -1.3039   19.9325 C      0  0  0         999    10
    6.0466    0.6225   16.8359 C      0  0  0         999    11
    6.7189   -1.7267   22.6483 C      0  2  0         999    12
    7.4289   -3.0319   22.4656 C      0  0  0         999    13
    8.5887   -3.0358   22.1279 O      0  0  0         999    14
    6.7756   -4.2000   22.6775 N      0  0  0           1  1309
    7.4591   -5.4436   22.5014 C      0  0  0         999    16
    6.5097   -6.5966   22.7992 C      0  0  0         999    17
    8.6463   -5.5074   23.4531 C      0  0  0         999    18
    7.9537   -5.5518   21.0650 C      0  0  0         999    19
    6.8771   -1.2690   24.0648 C      0  0  0         999    20
    7.0117   -2.2077   25.1006 C      0  0  0         999    21
    7.1505   -1.7258   26.4141 C      0  0  0         999    22
    7.1610   -0.3329   26.6312 C      0  0  0         999    23
    7.0363    0.5717   25.6332 N      0  0  0           1  1823
    6.8919    0.1078   24.3687 C      0  0  0         999    25
   10.2980    0.4808   24.9231 H      0  0  0         999    26
   10.3110    1.3230   23.3114 H      0  0  0         999    27
    8.4702   -0.8738   24.2006 H      0  0  0         999    28
    5.1907   -2.0537   20.4704 H      0  0  0         999    29
    5.2448    0.1434   16.2937 H      0  0  0         999    30
    5.8393    1.6789   16.9237 H      0  0  0         999    31
    6.9765    0.4802   16.3055 H      0  0  0         999    32
    5.6697   -1.8537   22.4263 H      0  0  0         999    33
    5.8443   -4.1925   22.9486 H      0  0  0         999    34
    5.6635   -6.5608   22.1292 H      0  0  0         999    35
    7.0313   -7.5331   22.6674 H      0  0  0         999    36
    6.1626   -6.5205   23.8190 H      0  0  0         999    37
    9.3264   -4.6933   23.2503 H      0  0  0         999    38
    9.1623   -6.4468   23.3196 H      0  0  0         999    39
    8.2935   -5.4341   24.4712 H      0  0  0         999    40
    8.6282   -4.7376   20.8444 H      0  0  0         999    41
    8.4710   -6.4907   20.9341 H      0  0  0         999    42
    7.1104   -5.5105   20.3917 H      0  0  0         999    43
    7.0089   -3.2383   24.9001 H      0  0  0         999    44
    7.2447   -2.3923   27.2199 H      0  0  0         999    45
    7.2709    0.0191   27.6144 H      0  0  0         999    46
    6.7871    0.7994   23.5856 H      0  0  0         999    47
  1  2  2  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6 10  2  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  9 10  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 20  1  0
 12 33  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 23 24  2  0
 23 46  1  0
 24 25  1  0
 25 47  1  0
M  END
>  <Name>  (228)
LON-WEI-adc59df6-81
 
>  <G-TOT>  (228)
-40.684
 
>  <RESIDUE_1>  (228)
ASN(142)A
 
>  <RESIDUE_2>  (228)
GLU(166)A
 
>  <RESIDUE_3>  (228)
GLN(189)A
 
>  <original SMILES>  (228)
C=CC(=O)N(c1cnc(C)s1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (228)
x0072_0
 
>  <ref_pdb>  (228)
x1093_0
 
$$$$
MAT-POS-2db6411e-1
  THINK    52020    3D                        MAT-POS-2DB6411E-1(16)
 
 40 42                        999 V2000
    5.4555   -2.8518   19.2282 C      0  0  0         999     1
    5.5934   -2.1372   18.1066 C      0  0  0         999     2
    6.0677   -0.7190   18.1763 C      0  0  0         999     3
    6.1847   -0.0706   17.1638 O      0  0  0           1  1344
    6.3656   -0.1628   19.3755 N      0  0  0         999     5
    6.2381   -0.9104   20.6350 C      0  0  0         999     6
    7.5256   -0.8220   21.4827 C      0  0  0         999     7
    7.9992    0.5648   21.5715 N      0  0  0         999  1823
    9.2638    0.5830   22.2806 C      0  0  0         999     9
    9.7605    1.9897   22.4054 C      0  0  0         999    10
   11.0961    2.3854   22.4639 C      0  0  0         999    11
   11.1125    3.7773   22.5831 N      0  0  0           1  1822
    9.8028    4.2648   22.5922 C      0  0  0         999    13
    9.2749    5.5646   22.6849 C      0  0  0         999    14
    7.8819    5.7619   22.6715 C      0  0  0         999    15
    7.0157    4.6596   22.5654 C      0  0  0         999    16
    5.5336    4.8700   22.5512 C      0  0  0         999    17
    4.2961    5.0457   22.5393 N      0  0  0           3  1628
    7.5433    3.3578   22.4725 C      0  0  0         999    19
    8.9363    3.1606   22.4850 C      0  0  0         999    20
    8.1627    1.2671   20.2932 C      0  0  0         999    21
    6.8363    1.2253   19.4963 C      0  0  0         999    22
    5.1228   -3.8465   19.1793 H      0  0  0         999    23
    5.6799   -2.4183   20.1578 H      0  0  0         999    24
    5.3690   -2.5706   17.1770 H      0  0  0         999    25
    6.0283   -1.9465   20.4139 H      0  0  0         999    26
    5.4163   -0.5006   21.2033 H      0  0  0         999    27
    7.3248   -1.1948   22.4763 H      0  0  0         999    28
    8.2927   -1.4293   21.0254 H      0  0  0         999    29
    9.1279    0.1625   23.2661 H      0  0  0         999    30
    9.9879   -0.0056   21.7368 H      0  0  0         999    31
   11.9344    1.7543   22.4255 H      0  0  0         999    32
   11.9119    4.3227   22.6494 H      0  0  0         999    33
    9.9208    6.3887   22.7642 H      0  0  0         999    34
    7.4889    6.7331   22.7408 H      0  0  0         999    35
    6.8971    2.5339   22.3940 H      0  0  0         999    36
    8.4353    2.2950   20.4815 H      0  0  0         999    37
    8.9419    0.7889   19.7182 H      0  0  0         999    38
    6.9977    1.6357   18.5104 H      0  0  0         999    39
    6.0904    1.8127   20.0111 H      0  0  0         999    40
  1  2  2  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2 25  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 21  1  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 13 14  1  0
 13 20  2  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 17  1  0
 16 19  2  0
 17 18  3  0
 19 20  1  0
 19 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
M  END
>  <Name>  (229)
MAT-POS-2db6411e-1
 
>  <G-TOT>  (229)
-40.648
 
>  <RESIDUE_1>  (229)
SER(144)A
 
>  <RESIDUE_2>  (229)
GLU(166)A
 
>  <RESIDUE_3>  (229)
GLN(189)A
 
>  <original SMILES>  (229)
C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1
 
>  <ref_mols>  (229)
x0072_0
 
>  <ref_pdb>  (229)
x1093_0
 
$$$$
ALP-POS-95b75b4d-6
  THINK    52020    3D                        ALP-POS-95B75B4D-6(1)
 
 29 30                        999 V2000
    8.5352    1.1207   20.6069 O      0  0  0           1  1621
    8.3524    0.3026   21.4767 C      0  0  0         999     2
    7.5591   -0.7704   21.2416 N      0  0  0         999     3
    6.9384   -0.9344   19.9638 C      0  0  0         999     4
    7.1610    0.0018   18.9336 C      0  0  0         999     5
    6.5953   -0.0984   17.7088 N      0  0  0           1  1344
    5.7752   -1.1501   17.4712 C      0  0  0         999     7
    5.5046   -2.1337   18.4445 C      0  0  0         999     8
    6.0961   -2.0321   19.7141 C      0  0  0         999     9
    5.8530   -2.9995   20.7064 O      0  0  0           1  1335
    9.0022    0.4743   22.8144 C      0  0  0         999    11
   10.2990    1.2048   22.6543 C      0  0  0         999    12
   11.4879    0.4866   22.4364 C      0  0  0         999    13
   12.7076    1.1718   22.2868 C      0  0  0         999    14
   12.7393    2.5758   22.3549 C      0  0  0         999    15
   11.5495    3.2957   22.5729 C      0  0  0         999    16
   11.5883    5.0761   22.6607 Cl     0  0  0         999    17
   10.3296    2.6105   22.7216 C      0  0  0         999    18
    7.4123   -1.4273   21.9400 H      0  0  0         999    19
    7.7959    0.8156   19.1261 H      0  0  0         999    20
    5.3242   -1.2360   16.5269 H      0  0  0         999    21
    4.8655   -2.9365   18.2216 H      0  0  0         999    22
    6.3511   -2.7351   21.4833 H      0  0  0         999    23
    9.1886   -0.4963   23.2497 H      0  0  0         999    24
    8.3484    1.0396   23.4620 H      0  0  0         999    25
   11.4655   -0.5619   22.3854 H      0  0  0         999    26
   13.5948    0.6343   22.1242 H      0  0  0         999    27
   13.6497    3.0868   22.2431 H      0  0  0         999    28
    9.4420    3.1478   22.8828 H      0  0  0         999    29
  1  2  2  0
  2 11  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 20  1  0
  6  7  1  0
  7  8  2  0
  7 21  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 23  1  0
 11 12  1  0
 11 24  1  0
 11 25  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 13 26  1  0
 14 15  1  0
 14 27  1  0
 15 16  2  0
 15 28  1  0
 16 18  1  0
 16 17  1  0
 18 29  1  0
M  END
>  <Name>  (230)
ALP-POS-95b75b4d-6
 
>  <G-TOT>  (230)
-40.603
 
>  <RESIDUE_1>  (230)
GLY(143)A
 
>  <RESIDUE_2>  (230)
SER(144)A
 
>  <RESIDUE_3>  (230)
GLU(166)A
 
>  <original SMILES>  (230)
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O
 
>  <ref_mols>  (230)
x0072_0
 
>  <ref_pdb>  (230)
x1093_0
 
$$$$
ELE-IMP-dfb36048-2
  THINK    52020    3D                        ELE-IMP-DFB36048-2(48)
 
 43 44                        999 V2000
   13.2251    6.3429   22.7273 C      0  0  0         999     1
   12.4331    5.1346   23.1195 C      0  0  0         999     2
   12.7847    4.4601   24.0594 O      0  0  0         999     3
   11.3229    4.7953   22.4200 N      0  0  0           1  1822
   10.5739    3.6386   22.8030 C      0  0  0         999     5
   11.1039    2.4098   22.0739 C      0  0  0         999     6
   10.3052    1.2140   22.4898 C      0  0  0         999     7
    8.9633    1.2173   22.8743 C      0  0  0         999     8
    8.6182   -0.1000   23.1845 N      0  0  0         999     9
    9.7247   -0.9355   22.9931 C      0  0  0         999    10
    9.9087   -2.3199   23.1540 C      0  0  0         999    11
    8.7699   -3.1764   23.6135 C      0  0  0         999    12
    8.0020   -3.6980   22.4047 C      0  0  0         999    13
    6.8849   -4.5162   22.8415 N      0  0  0           1  1309
    6.0701   -5.0959   21.5374 S      0  0  0         999    15
    5.6019   -3.9966   20.7492 O      0  0  0           1  1335
    4.9593   -5.8839   21.9749 O      0  0  0         999    17
    7.1866   -6.1150   20.5297 C      0  0  0         999    18
   11.1629   -2.9021   22.8830 C      0  0  0         999    19
   12.2340   -2.0995   22.4515 C      0  0  0         999    20
   12.0509   -0.7125   22.2905 C      0  0  0         999    21
   10.7955   -0.1315   22.5603 C      0  0  0         999    22
   12.7657    6.8176   21.8720 H      0  0  0         999    23
   13.2498    7.0397   23.5534 H      0  0  0         999    24
   14.2336    6.0473   22.4759 H      0  0  0         999    25
   11.0376    5.3337   21.6639 H      0  0  0         999    26
   10.6646    3.4895   23.8699 H      0  0  0         999    27
    9.5333    3.7848   22.5486 H      0  0  0         999    28
   12.1425    2.2567   22.3333 H      0  0  0         999    29
   11.0130    2.5524   21.0064 H      0  0  0         999    30
    8.3296    2.0541   22.9211 H      0  0  0         999    31
    7.7431   -0.3909   23.4875 H      0  0  0         999    32
    8.1071   -2.5892   24.2344 H      0  0  0         999    33
    9.1529   -4.0107   24.1841 H      0  0  0         999    34
    7.6292   -2.8628   21.8281 H      0  0  0         999    35
    8.6624   -4.2930   21.7894 H      0  0  0         999    36
    6.2674   -3.9621   23.4010 H      0  0  0         999    37
    6.6586   -6.5019   19.6697 H      0  0  0         999    38
    8.0200   -5.5125   20.1972 H      0  0  0         999    39
    7.5548   -6.9390   21.1245 H      0  0  0         999    40
   11.2995   -3.9358   23.0033 H      0  0  0         999    41
   13.1701   -2.5332   22.2496 H      0  0  0         999    42
   12.8498   -0.1127   21.9692 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 22  2  0
 11 12  1  0
 11 19  2  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 15  1  0
 14 37  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 38  1  0
 18 39  1  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
 21 43  1  0
M  END
>  <Name>  (231)
ELE-IMP-dfb36048-2
 
>  <G-TOT>  (231)
-40.584
 
>  <RESIDUE_1>  (231)
ASN(142)A
 
>  <RESIDUE_2>  (231)
GLY(143)A
 
>  <RESIDUE_3>  (231)
GLN(189)A
 
>  <original SMILES>  (231)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12
 
>  <ref_mols>  (231)
x0072_0,x0104_0,x0161_0
 
>  <ref_pdb>  (231)
x1093_0
 
$$$$
CAL-AMP-9edebd8f-1
  THINK    52020    3D                        CAL-AMP-9EDEBD8F-1(48)
 
 43 44                        999 V2000
   13.2251    6.3429   22.7273 C      0  0  0         999     1
   12.4331    5.1346   23.1195 C      0  0  0         999     2
   12.7847    4.4601   24.0594 O      0  0  0         999     3
   11.3229    4.7953   22.4200 N      0  0  0           1  1822
   10.5739    3.6386   22.8030 C      0  0  0         999     5
   11.1039    2.4098   22.0739 C      0  0  0         999     6
   10.3052    1.2140   22.4898 C      0  0  0         999     7
    8.9633    1.2173   22.8743 C      0  0  0         999     8
    8.6182   -0.1000   23.1845 N      0  0  0         999     9
    9.7247   -0.9355   22.9931 C      0  0  0         999    10
    9.9087   -2.3199   23.1540 C      0  0  0         999    11
    8.7699   -3.1764   23.6135 C      0  0  0         999    12
    8.0020   -3.6980   22.4047 C      0  0  0         999    13
    6.8849   -4.5162   22.8415 N      0  0  0           1  1309
    6.0701   -5.0959   21.5374 S      0  0  0         999    15
    5.6019   -3.9966   20.7492 O      0  0  0           1  1335
    4.9593   -5.8839   21.9749 O      0  0  0         999    17
    7.1866   -6.1150   20.5297 C      0  0  0         999    18
   11.1629   -2.9021   22.8830 C      0  0  0         999    19
   12.2340   -2.0995   22.4515 C      0  0  0         999    20
   12.0509   -0.7125   22.2905 C      0  0  0         999    21
   10.7955   -0.1315   22.5603 C      0  0  0         999    22
   12.7657    6.8176   21.8720 H      0  0  0         999    23
   13.2498    7.0397   23.5534 H      0  0  0         999    24
   14.2336    6.0473   22.4759 H      0  0  0         999    25
   11.0376    5.3337   21.6639 H      0  0  0         999    26
   10.6646    3.4895   23.8699 H      0  0  0         999    27
    9.5333    3.7848   22.5486 H      0  0  0         999    28
   12.1425    2.2567   22.3333 H      0  0  0         999    29
   11.0130    2.5524   21.0064 H      0  0  0         999    30
    8.3296    2.0541   22.9211 H      0  0  0         999    31
    7.7431   -0.3909   23.4875 H      0  0  0         999    32
    8.1071   -2.5892   24.2344 H      0  0  0         999    33
    9.1529   -4.0107   24.1841 H      0  0  0         999    34
    7.6292   -2.8628   21.8281 H      0  0  0         999    35
    8.6624   -4.2930   21.7894 H      0  0  0         999    36
    6.2674   -3.9621   23.4010 H      0  0  0         999    37
    6.6586   -6.5019   19.6697 H      0  0  0         999    38
    8.0200   -5.5125   20.1972 H      0  0  0         999    39
    7.5548   -6.9390   21.1245 H      0  0  0         999    40
   11.2995   -3.9358   23.0033 H      0  0  0         999    41
   13.1701   -2.5332   22.2496 H      0  0  0         999    42
   12.8498   -0.1127   21.9692 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 22  2  0
 11 12  1  0
 11 19  2  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 15  1  0
 14 37  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 38  1  0
 18 39  1  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
 21 43  1  0
M  END
>  <Name>  (232)
CAL-AMP-9edebd8f-1
 
>  <G-TOT>  (232)
-40.584
 
>  <RESIDUE_1>  (232)
ASN(142)A
 
>  <RESIDUE_2>  (232)
GLY(143)A
 
>  <RESIDUE_3>  (232)
GLN(189)A
 
>  <original SMILES>  (232)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12
 
>  <ref_mols>  (232)
x0072_0,x0104_0
 
>  <ref_pdb>  (232)
x1093_0
 
$$$$
DRV-UNK-dd7f8c68-5
  THINK    52020    3D                        DRV-UNK-DD7F8C68-5(1)
 
 50 53                        999 V2000
    7.5129    5.4509   22.8614 N      0  0  0         999     1
    7.8978    4.5342   22.1035 C      0  0  0         999     2
    8.3589    3.4365   21.1960 C      0  0  0         999     3
    9.0485    2.4167   21.9620 N      0  0  0           1  1621
    9.4900    1.3537   21.0474 C      0  0  0         999     5
   10.1000    0.1598   21.8135 C      0  0  0         999     6
    9.2402   -0.2359   22.9358 N      0  0  0         999     7
    8.8025   -1.5851   23.1189 C      0  0  0         999     8
    9.1958   -2.5812   22.2075 C      0  0  0         999     9
    8.7653   -3.9090   22.3859 C      0  0  0         999    10
    7.9411   -4.2414   23.4756 C      0  0  0         999    11
    7.4830   -5.6541   23.6648 C      0  2  0         999    12
    7.2860   -5.9358   25.1400 C      0  0  0         999    13
    8.2071   -5.8449   26.1983 C      0  0  0         999    14
    7.7978   -6.1248   27.5152 C      0  0  0         999    15
    6.4667   -6.4959   27.7745 C      0  0  0         999    16
    5.5435   -6.5872   26.7156 C      0  0  0         999    17
    5.9527   -6.3063   25.3991 C      0  0  0         999    18
    5.2105   -6.3525   24.1020 C      0  0  0         999    19
    4.0790   -6.7395   23.9311 O      0  0  0         999    20
    6.1356   -5.8300   23.0654 N      0  0  0           1  1309
    7.5467   -3.2447   24.3881 C      0  0  0         999    22
    7.9784   -1.9173   24.2103 C      0  0  0         999    23
    7.4717   -0.6330   25.3889 S      0  0  0         999    24
    8.5793   -0.5454   26.5993 N      0  0  0         999    25
    7.4159    0.6263   24.7136 O      0  0  0           1  1823
    6.1865   -0.9506   25.9298 O      0  0  0         999    27
    8.8577    0.8398   23.8579 C      0  0  0         999    28
    8.1834    1.9914   23.0729 C      0  0  0         999    29
    9.0308    3.8433   20.4546 H      0  0  0         999    30
    7.5045    2.9974   20.7026 H      0  0  0         999    31
   10.2271    1.7534   20.3669 H      0  0  0         999    32
    8.6402    1.0067   20.4783 H      0  0  0         999    33
   10.2141   -0.6763   21.1392 H      0  0  0         999    34
   11.0707    0.4423   22.1938 H      0  0  0         999    35
    9.8114   -2.3342   21.3936 H      0  0  0         999    36
    9.0596   -4.6519   21.7048 H      0  0  0         999    37
    8.1890   -6.3476   23.2325 H      0  0  0         999    38
    9.2018   -5.5679   26.0059 H      0  0  0         999    39
    8.4870   -6.0566   28.3045 H      0  0  0         999    40
    6.1614   -6.7047   28.7571 H      0  0  0         999    41
    4.5493   -6.8649   26.9084 H      0  0  0         999    42
    5.8985   -5.6353   22.1451 H      0  0  0         999    43
    6.9305   -3.4921   25.2020 H      0  0  0         999    44
    8.3125    0.1592   27.2568 H      0  0  0         999    45
    9.4741   -0.3181   26.2143 H      0  0  0         999    46
    8.1658    0.4536   24.5921 H      0  0  0         999    47
    9.7388    1.2143   24.3579 H      0  0  0         999    48
    8.0157    2.8269   23.7363 H      0  0  0         999    49
    7.2372    1.6503   22.6796 H      0  0  0         999    50
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 30  1  0
  3 31  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 11 12  1  0
 11 22  2  0
 12 13  1  0
 12 21  1  0
 12 38  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 41  1  0
 17 18  1  0
 17 42  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 25 45  1  0
 25 46  1  0
 28 29  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END
>  <Name>  (233)
DRV-UNK-dd7f8c68-5
 
>  <G-TOT>  (233)
-40.578
 
>  <RESIDUE_1>  (233)
ASN(142)A
 
>  <RESIDUE_2>  (233)
GLU(166)A
 
>  <RESIDUE_3>  (233)
GLN(189)A
 
>  <original SMILES>  (233)
N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
 
>  <ref_mols>  (233)
x1086_0,x1093_0
 
>  <ref_pdb>  (233)
x1093_0
 
$$$$
DRV-UNK-64047f27-4
  THINK    52020    3D                        DRV-UNK-64047F27-4(1)
 
 50 53                        999 V2000
    7.5129    5.4509   22.8614 N      0  0  0         999     1
    7.8978    4.5342   22.1035 C      0  0  0         999     2
    8.3589    3.4365   21.1960 C      0  0  0         999     3
    9.0485    2.4167   21.9620 N      0  0  0           1  1621
    9.4900    1.3537   21.0474 C      0  0  0         999     5
   10.1000    0.1598   21.8135 C      0  0  0         999     6
    9.2402   -0.2359   22.9358 N      0  0  0         999     7
    8.8025   -1.5851   23.1189 C      0  0  0         999     8
    9.1958   -2.5812   22.2075 C      0  0  0         999     9
    8.7653   -3.9090   22.3859 C      0  0  0         999    10
    7.9411   -4.2414   23.4756 C      0  0  0         999    11
    7.4830   -5.6541   23.6648 C      0  2  0         999    12
    7.2860   -5.9358   25.1400 C      0  0  0         999    13
    8.2071   -5.8449   26.1983 C      0  0  0         999    14
    7.7978   -6.1248   27.5152 C      0  0  0         999    15
    6.4667   -6.4959   27.7745 C      0  0  0         999    16
    5.5435   -6.5872   26.7156 C      0  0  0         999    17
    5.9527   -6.3063   25.3991 C      0  0  0         999    18
    5.2105   -6.3525   24.1020 C      0  0  0         999    19
    4.0790   -6.7395   23.9311 O      0  0  0         999    20
    6.1356   -5.8300   23.0654 N      0  0  0           1  1309
    7.5467   -3.2447   24.3881 C      0  0  0         999    22
    7.9784   -1.9173   24.2103 C      0  0  0         999    23
    7.4717   -0.6330   25.3889 S      0  0  0         999    24
    8.5793   -0.5454   26.5993 N      0  0  0         999    25
    7.4159    0.6263   24.7136 O      0  0  0           1  1823
    6.1865   -0.9506   25.9298 O      0  0  0         999    27
    8.8577    0.8398   23.8579 C      0  0  0         999    28
    8.1834    1.9914   23.0729 C      0  0  0         999    29
    9.0308    3.8433   20.4546 H      0  0  0         999    30
    7.5045    2.9974   20.7026 H      0  0  0         999    31
   10.2271    1.7534   20.3669 H      0  0  0         999    32
    8.6402    1.0067   20.4783 H      0  0  0         999    33
   10.2141   -0.6763   21.1392 H      0  0  0         999    34
   11.0707    0.4423   22.1938 H      0  0  0         999    35
    9.8114   -2.3342   21.3936 H      0  0  0         999    36
    9.0596   -4.6519   21.7048 H      0  0  0         999    37
    8.1890   -6.3476   23.2325 H      0  0  0         999    38
    9.2018   -5.5679   26.0059 H      0  0  0         999    39
    8.4870   -6.0566   28.3045 H      0  0  0         999    40
    6.1614   -6.7047   28.7571 H      0  0  0         999    41
    4.5493   -6.8649   26.9084 H      0  0  0         999    42
    5.8985   -5.6353   22.1451 H      0  0  0         999    43
    6.9305   -3.4921   25.2020 H      0  0  0         999    44
    8.3125    0.1592   27.2568 H      0  0  0         999    45
    9.4741   -0.3181   26.2143 H      0  0  0         999    46
    8.1658    0.4536   24.5921 H      0  0  0         999    47
    9.7388    1.2143   24.3579 H      0  0  0         999    48
    8.0157    2.8269   23.7363 H      0  0  0         999    49
    7.2372    1.6503   22.6796 H      0  0  0         999    50
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 30  1  0
  3 31  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 11 12  1  0
 11 22  2  0
 12 13  1  0
 12 21  1  0
 12 38  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 41  1  0
 17 18  1  0
 17 42  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 25 45  1  0
 25 46  1  0
 28 29  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END
>  <Name>  (234)
DRV-UNK-64047f27-4
 
>  <G-TOT>  (234)
-40.578
 
>  <RESIDUE_1>  (234)
ASN(142)A
 
>  <RESIDUE_2>  (234)
GLU(166)A
 
>  <RESIDUE_3>  (234)
GLN(189)A
 
>  <original SMILES>  (234)
N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
 
>  <ref_mols>  (234)
x1086_0,x1093_0
 
>  <ref_pdb>  (234)
x1093_0
 
$$$$
GAB-REV-df64cf17-19
  THINK    52020    3D                        GAB-REV-DF64CF17-19(1)
 
 38 40                        999 V2000
    7.3272   -6.5160   21.5023 C      0  0  0         999     1
    6.3860   -5.7376   22.4121 C      0  0  0         999     2
    6.9110   -4.4269   22.6391 N      0  0  0           1  1309
    6.5604   -3.3544   21.7606 C      0  0  0         999     4
    5.7291   -3.6081   20.7214 N      0  0  0           1  1335
    5.4006   -2.5802   19.9054 C      0  0  0         999     6
    5.8840   -1.2684   20.0861 C      0  0  0         999     7
    5.4762   -0.1717   19.1523 C      0  0  0         999     8
    5.1357    0.7440   18.3725 N      0  0  0         999     9
    6.7555   -1.0069   21.1580 C      0  0  0         999    10
    7.0928   -2.0725   22.0083 C      0  0  0         999    11
    8.0109   -1.8490   23.1694 C      0  0  0         999    12
    8.9697   -0.7451   22.8475 C      0  0  0         999    13
   10.2005   -1.0395   22.2352 C      0  0  0         999    14
   11.1028   -0.0031   21.9332 C      0  0  0         999    15
   10.7749    1.3285   22.2432 C      0  0  0         999    16
   11.5911    2.5893   22.0446 C      0  0  0         999    17
   10.6772    3.6894   22.4426 N      0  0  0           1  1822
    9.4489    3.1052   23.0384 C      0  0  0         999    19
    8.5362    3.6907   23.5708 O      0  0  0         999    20
    9.5948    1.6118   22.8303 C      0  0  0         999    21
    8.6400    0.5879   23.1574 C      0  0  0         999    22
    6.9358   -7.5073   21.3272 H      0  0  0         999    23
    8.2973   -6.5916   21.9710 H      0  0  0         999    24
    7.4243   -5.9977   20.5598 H      0  0  0         999    25
    6.2908   -6.2541   23.3558 H      0  0  0         999    26
    5.4156   -5.6604   21.9445 H      0  0  0         999    27
    7.5048   -4.2653   23.3889 H      0  0  0         999    28
    4.7548   -2.7686   19.0992 H      0  0  0         999    29
    7.1426   -0.0441   21.3179 H      0  0  0         999    30
    7.4304   -1.5776   24.0387 H      0  0  0         999    31
    8.5612   -2.7557   23.3728 H      0  0  0         999    32
   10.4465   -2.0336   22.0032 H      0  0  0         999    33
   12.0218   -0.2243   21.4758 H      0  0  0         999    34
   12.4514    2.5746   22.6973 H      0  0  0         999    35
   11.8926    2.6939   21.0128 H      0  0  0         999    36
   10.8538    4.6366   22.3312 H      0  0  0         999    37
    7.7249    0.8271   23.6134 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 12 32  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 21  2  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 21  1  0
 19 20  2  0
 21 22  1  0
 22 38  1  0
M  END
>  <Name>  (235)
GAB-REV-df64cf17-19
 
>  <G-TOT>  (235)
-40.577
 
>  <RESIDUE_1>  (235)
ASN(142)A
 
>  <RESIDUE_2>  (235)
GLY(143)A
 
>  <RESIDUE_3>  (235)
GLN(189)A
 
>  <original SMILES>  (235)
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2
 
>  <ref_mols>  (235)
x0305_0
 
>  <ref_pdb>  (235)
x1093_0
 
$$$$
WIL-WAB-6ef46ddb-1
  THINK    52020    3D                        WIL-WAB-6EF46DDB-1(50)
 
 45 46                        999 V2000
    7.6042    1.8020   20.6181 C      0  0  0         999     1
    7.0787    1.2419   19.3331 C      0  0  0         999     2
    6.0896    1.9195   18.5993 C      0  0  0         999     3
    5.6354    1.3579   17.3885 C      0  0  0         999     4
    6.1013    0.1873   16.8956 N      0  0  0           1  1344
    7.0467   -0.4712   17.6079 C      0  0  0         999     6
    7.5589    0.0240   18.8246 C      0  0  0         999     7
    8.5603   -0.7087   19.5356 N      0  0  0         999     8
    9.0524   -0.2263   20.7019 C      0  0  0         999     9
    8.6454    0.8230   21.1414 O      0  0  0           1  1621
   10.1005   -0.9933   21.4460 C      0  0  0         999    11
    9.4355   -1.9469   22.4302 C      0  1  0         999    12
    8.5476   -2.9317   21.6815 C      0  0  0         999    13
    7.9206   -3.8446   22.6178 N      0  0  0         999  1309
    6.9790   -4.9204   21.8083 S      0  0  0         999    15
    7.8000   -5.6857   20.9221 O      0  0  0           1   312
    5.9818   -4.2210   21.0594 O      0  0  0         999    17
    6.1818   -6.0401   22.9938 C      0  0  0         999    18
    8.6027   -1.1624   23.3958 C      0  0  0         999    19
    7.2561   -0.8862   23.0997 C      0  0  0         999    20
    6.4727   -0.1480   24.0060 C      0  0  0         999    21
    7.0350    0.3144   25.2089 C      0  0  0         999    22
    8.3831    0.0383   25.5061 C      0  0  0         999    23
    9.1663   -0.7006   24.6002 C      0  0  0         999    24
    8.3521    1.1365   21.0237 H      0  0  0         999    25
    6.7931    1.9029   21.3239 H      0  0  0         999    26
    8.0455    2.7708   20.4352 H      0  0  0         999    27
    5.6955    2.8285   18.9473 H      0  0  0         999    28
    4.9008    1.8729   16.8433 H      0  0  0         999    29
    7.4119   -1.3845   17.2401 H      0  0  0         999    30
    8.8868   -1.5512   19.1826 H      0  0  0         999    31
   10.6962   -1.5591   20.7449 H      0  0  0         999    32
   10.7354   -0.3054   21.9846 H      0  0  0         999    33
   10.1959   -2.4902   22.9717 H      0  0  0         999    34
    7.7837   -2.3889   21.1445 H      0  0  0         999    35
    9.1475   -3.4936   20.9806 H      0  0  0         999    36
    7.3551   -3.3255   23.2586 H      0  0  0         999    37
    5.5603   -6.7511   22.4699 H      0  0  0         999    38
    6.9396   -6.5697   23.5519 H      0  0  0         999    39
    5.5715   -5.4650   23.6749 H      0  0  0         999    40
    6.8350   -1.2310   22.2016 H      0  0  0         999    41
    5.4670    0.0577   23.7838 H      0  0  0         999    42
    6.4498    0.8652   25.8849 H      0  0  0         999    43
    8.8039    0.3840   26.4037 H      0  0  0         999    44
   10.1715   -0.9078   24.8228 H      0  0  0         999    45
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 19  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 24 45  1  0
M  END
>  <Name>  (236)
WIL-WAB-6ef46ddb-1
 
>  <G-TOT>  (236)
-40.56
 
>  <RESIDUE_1>  (236)
HIS(41)A
 
>  <RESIDUE_2>  (236)
SER(144)A
 
>  <RESIDUE_3>  (236)
GLU(166)A
 
>  <original SMILES>  (236)
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (236)
x0072_0,x0107_0
 
>  <ref_pdb>  (236)
x1093_0
 
$$$$
PET-SGC-d5b502b1-1
  THINK    52020    3D                        PET-SGC-D5B502B1-1(50)
 
 45 46                        999 V2000
    7.6042    1.8020   20.6181 C      0  0  0         999     1
    7.0787    1.2419   19.3331 C      0  0  0         999     2
    6.0896    1.9195   18.5993 C      0  0  0         999     3
    5.6354    1.3579   17.3885 C      0  0  0         999     4
    6.1013    0.1873   16.8956 N      0  0  0           1  1344
    7.0467   -0.4712   17.6079 C      0  0  0         999     6
    7.5589    0.0240   18.8246 C      0  0  0         999     7
    8.5603   -0.7087   19.5356 N      0  0  0         999     8
    9.0524   -0.2263   20.7019 C      0  0  0         999     9
    8.6454    0.8230   21.1414 O      0  0  0           1  1621
   10.1005   -0.9933   21.4460 C      0  0  0         999    11
    9.4355   -1.9469   22.4302 C      0  1  0         999    12
    8.5476   -2.9317   21.6815 C      0  0  0         999    13
    7.9206   -3.8446   22.6178 N      0  0  0         999  1309
    6.9790   -4.9204   21.8083 S      0  0  0         999    15
    7.8000   -5.6857   20.9221 O      0  0  0           1   312
    5.9818   -4.2210   21.0594 O      0  0  0         999    17
    6.1818   -6.0401   22.9938 C      0  0  0         999    18
    8.6027   -1.1624   23.3958 C      0  0  0         999    19
    7.2561   -0.8862   23.0997 C      0  0  0         999    20
    6.4727   -0.1480   24.0060 C      0  0  0         999    21
    7.0350    0.3144   25.2089 C      0  0  0         999    22
    8.3831    0.0383   25.5061 C      0  0  0         999    23
    9.1663   -0.7006   24.6002 C      0  0  0         999    24
    8.3521    1.1365   21.0237 H      0  0  0         999    25
    6.7931    1.9029   21.3239 H      0  0  0         999    26
    8.0455    2.7708   20.4352 H      0  0  0         999    27
    5.6955    2.8285   18.9473 H      0  0  0         999    28
    4.9008    1.8729   16.8433 H      0  0  0         999    29
    7.4119   -1.3845   17.2401 H      0  0  0         999    30
    8.8868   -1.5512   19.1826 H      0  0  0         999    31
   10.6962   -1.5591   20.7449 H      0  0  0         999    32
   10.7354   -0.3054   21.9846 H      0  0  0         999    33
   10.1959   -2.4902   22.9717 H      0  0  0         999    34
    7.7837   -2.3889   21.1445 H      0  0  0         999    35
    9.1475   -3.4936   20.9806 H      0  0  0         999    36
    7.3551   -3.3255   23.2586 H      0  0  0         999    37
    5.5603   -6.7511   22.4699 H      0  0  0         999    38
    6.9396   -6.5697   23.5519 H      0  0  0         999    39
    5.5715   -5.4650   23.6749 H      0  0  0         999    40
    6.8350   -1.2310   22.2016 H      0  0  0         999    41
    5.4670    0.0577   23.7838 H      0  0  0         999    42
    6.4498    0.8652   25.8849 H      0  0  0         999    43
    8.8039    0.3840   26.4037 H      0  0  0         999    44
   10.1715   -0.9078   24.8228 H      0  0  0         999    45
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 19  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 23  2  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 24 45  1  0
M  END
>  <Name>  (237)
PET-SGC-d5b502b1-1
 
>  <G-TOT>  (237)
-40.56
 
>  <RESIDUE_1>  (237)
HIS(41)A
 
>  <RESIDUE_2>  (237)
SER(144)A
 
>  <RESIDUE_3>  (237)
GLU(166)A
 
>  <original SMILES>  (237)
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (237)
x0072_0,x0107_0
 
>  <ref_pdb>  (237)
x1093_0
 
$$$$
IND-SYN-8f867502-1
  THINK    52020    3D                        IND-SYN-8F867502-1(36)
 
 29 30                        999 V2000
    7.7702    0.0417   22.1491 C      0  0  0         999     1
    6.8675    0.1478   21.0451 N      0  0  0         999     2
    6.3906    1.4959   20.4673 C      0  0  0         999     3
    6.2307    1.5037   18.9349 C      0  0  0         999     4
    5.4508    0.2969   18.3767 S      0  0  0         999     5
    5.8185    0.1058   17.0081 O      0  0  0           1  1344
    4.0530    0.5933   18.4343 O      0  0  0         999  1621
    5.6987   -0.9813   19.1256 C      0  0  0         999     8
    5.2293   -2.1559   18.5118 C      0  0  0         999     9
    5.3760   -3.3963   19.1595 C      0  0  0         999    10
    5.9923   -3.4630   20.4214 C      0  0  0         999    11
    6.1813   -5.0634   21.2564 S      0  0  0         999    12
    6.1604   -4.8283   22.8824 N      0  0  0           1  1309
    5.0903   -5.9132   20.8923 O      0  0  0         999   312
    7.4177   -5.6691   20.8698 O      0  0  0           1   312
    6.4625   -2.2876   21.0368 C      0  0  0         999    16
    6.3167   -1.0473   20.3886 C      0  0  0         999    17
    7.9507   -1.0009   22.3656 H      0  0  0         999    18
    8.7036    0.5229   21.8972 H      0  0  0         999    19
    7.3390    0.5211   23.0155 H      0  0  0         999    20
    7.0908    2.2676   20.7515 H      0  0  0         999    21
    5.4328    1.7313   20.9073 H      0  0  0         999    22
    5.7299    2.4135   18.6383 H      0  0  0         999    23
    7.2161    1.5018   18.4931 H      0  0  0         999    24
    4.7688   -2.1074   17.5694 H      0  0  0         999    25
    5.0250   -4.2728   18.7000 H      0  0  0         999    26
    6.2638   -5.7031   23.3557 H      0  0  0         999    27
    5.2914   -4.4095   23.1457 H      0  0  0         999    28
    6.9222   -2.3364   21.9795 H      0  0  0         999    29
  1  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  3 21  1  0
  3 22  1  0
  4  5  1  0
  4 23  1  0
  4 24  1  0
  5  8  1  0
  5  6  2  0
  5  7  2  0
  8  9  1  0
  8 17  2  0
  9 10  2  0
  9 25  1  0
 10 11  1  0
 10 26  1  0
 11 16  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 13 27  1  0
 13 28  1  0
 16 17  1  0
 16 29  1  0
M  END
>  <Name>  (238)
IND-SYN-8f867502-1
 
>  <G-TOT>  (238)
-40.549
 
>  <RESIDUE_1>  (238)
HIS(41)A
 
>  <RESIDUE_2>  (238)
ASN(142)A
 
>  <RESIDUE_3>  (238)
SER(144)A
 
>  <original SMILES>  (238)
CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (238)
x0195_0
 
>  <ref_pdb>  (238)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-25
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-25(1)
 
 56 57                        999 V2000
    5.3580    0.1318   22.7769 C      0  0  0         999     1
    6.3630    0.7450   22.1431 C      0  0  0         999     2
    7.7561    0.2088   22.2541 C      0  0  0         999     3
    8.6641    0.7626   21.6815 O      0  0  0           1  1621
    8.0000   -0.8978   22.9971 N      0  0  0         999     5
    9.3327   -1.4059   23.1001 C      0  0  0         999     6
    9.7103   -2.4954   23.8048 N      0  0  0         999     7
   10.9938   -2.6629   23.6741 O      0  0  0         999     8
   11.5272   -1.6857   22.8720 C      0  0  0         999     9
   10.5057   -0.8398   22.4668 C      0  0  0         999    10
   12.9705   -1.5547   22.4969 C      0  0  0         999    11
   13.7600   -2.6824   23.1487 C      0  0  0         999    12
   13.1112   -1.6466   20.9832 C      0  0  0         999    13
   13.5040   -0.2123   22.9793 C      0  0  0         999    14
    6.9275   -1.5559   23.6764 C      0  2  0         999    15
    7.2238   -3.0192   23.7867 C      0  0  0         999    16
    7.8226   -3.4337   24.7506 O      0  0  0         999    17
    6.8234   -3.8721   22.8129 N      0  0  0           1  1309
    7.1094   -5.2688   22.9238 C      0  0  0         999    19
    6.5570   -6.0030   21.7092 C      0  0  0         999    20
    8.6172   -5.4722   22.9953 C      0  0  0         999    21
    6.4627   -5.8204   24.1875 C      0  0  0         999    22
    6.7765   -0.9746   25.0476 C      0  0  0         999    23
    7.1126    0.3225   25.2465 N      0  0  0           1  1823
    6.9615    0.8344   26.4897 C      0  0  0         999    25
    6.4766    0.0821   27.5788 C      0  0  0         999    26
    6.1380   -1.2673   27.3754 C      0  0  0         999    27
    6.2898   -1.7976   26.0840 C      0  0  0         999    28
    4.3810    0.5077   22.6990 H      0  0  0         999    29
    5.5461   -0.7262   23.3525 H      0  0  0         999    30
    6.1749    1.6029   21.5676 H      0  0  0         999    31
   10.5678    0.0073   21.8495 H      0  0  0         999    32
   14.8046   -2.6012   22.8868 H      0  0  0         999    33
   13.3777   -3.6323   22.8051 H      0  0  0         999    34
   13.6538   -2.6203   24.2216 H      0  0  0         999    35
   14.1498   -1.5531   20.7025 H      0  0  0         999    36
   12.7333   -2.6004   20.6457 H      0  0  0         999    37
   12.5426   -0.8526   20.5219 H      0  0  0         999    38
   14.5455   -0.1112   22.7119 H      0  0  0         999    39
   13.4024   -0.1513   24.0528 H      0  0  0         999    40
   12.9374    0.5841   22.5201 H      0  0  0         999    41
    6.0108   -1.4153   23.1230 H      0  0  0         999    42
    6.3430   -3.5353   22.0406 H      0  0  0         999    43
    5.4875   -5.8651   21.6492 H      0  0  0         999    44
    6.7780   -7.0564   21.7964 H      0  0  0         999    45
    7.0191   -5.6131   20.8143 H      0  0  0         999    46
    9.0193   -4.9552   23.8539 H      0  0  0         999    47
    8.8326   -6.5271   23.0790 H      0  0  0         999    48
    9.0738   -5.0837   22.0968 H      0  0  0         999    49
    6.8486   -5.3054   25.0549 H      0  0  0         999    50
    6.6809   -6.8749   24.2705 H      0  0  0         999    51
    5.3933   -5.6792   24.1336 H      0  0  0         999    52
    7.2177    1.8398   26.6509 H      0  0  0         999    53
    6.3700    0.5221   28.5261 H      0  0  0         999    54
    5.7824   -1.8606   28.1653 H      0  0  0         999    55
    6.0427   -2.7997   25.8913 H      0  0  0         999    56
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 28  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 53  1  0
 26 27  1  0
 26 54  1  0
 27 28  2  0
 27 55  1  0
 28 56  1  0
M  END
>  <Name>  (239)
ERI-UCB-fbdd3ea1-25
 
>  <G-TOT>  (239)
-40.504
 
>  <RESIDUE_1>  (239)
ASN(142)A
 
>  <RESIDUE_2>  (239)
GLU(166)A
 
>  <RESIDUE_3>  (239)
GLN(189)A
 
>  <original SMILES>  (239)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccn1
 
>  <ref_mols>  (239)
x0072_0
 
>  <ref_pdb>  (239)
x1093_0
 
$$$$
NIC-BIO-a68395b7-1
  THINK    52020    3D                        NIC-BIO-A68395B7-1(1)
 
 51 52                        999 V2000
    5.5731   -6.2328   20.5053 C      0  0  0         999     1
    6.7665   -5.5148   21.0501 C      0  0  0         999     2
    7.8771   -5.9465   20.8473 O      0  0  0           1   312
    6.6030   -4.3796   21.7703 N      0  0  0           1  1309
    7.7515   -3.7007   22.2860 C      0  2  0         999     5
    7.4604   -2.2084   22.3718 C      0  0  0         999     6
    7.1368   -1.6797   21.0094 C      0  0  0         999     7
    8.1633   -1.1933   20.1800 C      0  0  0         999     8
    7.8578   -0.7013   18.8981 C      0  0  0         999     9
    6.5265   -0.6947   18.4453 C      0  0  0         999    10
    6.2219   -0.2016   17.1637 O      0  0  0           1  1344
    5.4990   -1.1823   19.2748 C      0  0  0         999    12
    5.8040   -1.6759   20.5563 C      0  0  0         999    13
    8.0764   -4.2382   23.6456 C      0  0  0         999    14
    8.6011   -3.5178   24.4614 O      0  0  0         999    15
    7.7847   -5.5250   23.9577 N      0  0  0         999    16
    8.0982   -6.0328   25.2558 C      0  0  0         999    17
    6.9186   -5.8074   26.1923 C      0  2  0         999    18
    5.6857   -6.5426   25.6356 C      0  0  0         999    19
    4.5333   -6.6940   26.6485 C      0  0  0         999    20
    5.0183   -7.1875   27.9442 N      0  0  0         999    21
    3.9028   -7.2501   28.8683 C      0  0  0         999    22
    6.1018   -6.4129   28.5612 C      0  0  0         999    23
    7.3034   -6.2739   27.6061 C      0  0  0         999    24
    4.6727   -5.7049   20.7838 H      0  0  0         999    25
    5.5415   -7.2337   20.9100 H      0  0  0         999    26
    5.6435   -6.2817   19.4297 H      0  0  0         999    27
    5.7128   -4.0286   21.9348 H      0  0  0         999    28
    8.5902   -3.8655   21.6258 H      0  0  0         999    29
    6.6204   -2.0429   23.0306 H      0  0  0         999    30
    8.3286   -1.6943   22.7602 H      0  0  0         999    31
    9.1579   -1.1972   20.5175 H      0  0  0         999    32
    8.6257   -0.3374   18.2798 H      0  0  0         999    33
    5.2722   -0.2840   17.0488 H      0  0  0         999    34
    4.5047   -1.1769   18.9376 H      0  0  0         999    35
    5.0375   -2.0408   21.1751 H      0  0  0         999    36
    7.3638   -6.1000   23.2989 H      0  0  0         999    37
    8.3047   -7.0909   25.1871 H      0  0  0         999    38
    8.9671   -5.5216   25.6423 H      0  0  0         999    39
    6.7033   -4.7503   26.2259 H      0  0  0         999    40
    5.3229   -6.0123   24.7683 H      0  0  0         999    41
    5.9935   -7.5296   25.3244 H      0  0  0         999    42
    3.8026   -7.3848   26.2553 H      0  0  0         999    43
    4.0638   -5.7319   26.7935 H      0  0  0         999    44
    4.2386   -7.6108   29.8298 H      0  0  0         999    45
    3.1509   -7.9185   28.4779 H      0  0  0         999    46
    3.4781   -6.2627   28.9862 H      0  0  0         999    47
    6.4220   -6.9077   29.4672 H      0  0  0         999    48
    5.7334   -5.4281   28.8103 H      0  0  0         999    49
    8.0096   -5.5735   28.0277 H      0  0  0         999    50
    7.7865   -7.2358   27.5253 H      0  0  0         999    51
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 14  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 12  2  0
 10 11  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 13 36  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 37  1  0
 17 18  1  0
 17 38  1  0
 17 39  1  0
 18 19  1  0
 18 24  1  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 23  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END
>  <Name>  (240)
NIC-BIO-a68395b7-1
 
>  <G-TOT>  (240)
-40.485
 
>  <RESIDUE_1>  (240)
HIS(41)A
 
>  <RESIDUE_2>  (240)
ASN(142)A
 
>  <RESIDUE_3>  (240)
SER(144)A
 
>  <original SMILES>  (240)
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1
 
>  <ref_mols>  (240)
x0967_0
 
>  <ref_pdb>  (240)
x1093_0
 
$$$$
WAR-XCH-b6889685-32
  THINK    52020    3D                        WAR-XCH-B6889685-32(2)
 
 41 43                        999 V2000
    6.2424   -5.9042   22.6857 N      0  0  0           1  1309
    6.5458   -5.0313   21.3271 S      0  0  0         999     2
    7.7229   -5.5420   20.6957 O      0  0  0           1   312
    5.4350   -5.1262   20.4316 O      0  0  0         999     4
    6.8217   -3.2965   21.7839 C      0  0  0         999     5
    6.4822   -2.2700   20.8853 C      0  0  0         999     6
    6.6964   -0.9250   21.2386 C      0  0  0         999     7
    7.2502   -0.6056   22.4908 C      0  0  0         999     8
    7.4679    0.7615   22.8492 N      0  0  0         999     9
    8.0355    1.1460   24.1468 C      0  0  0         999    10
    9.2862    2.0306   23.9698 C      0  0  0         999    11
    9.0823    3.2031   22.9970 C      0  0  0         999    12
   10.3565    3.7555   22.6559 N      0  0  0           1  1624
   11.5099    2.9103   22.6463 C      0  0  0         999    14
   11.4786    1.2730   23.0169 S      0  0  0         999    15
   13.1292    1.0774   22.7771 C      0  0  0         999    16
   14.0678   -0.6113   22.9926 Br     0  0  0         999    17
   13.7371    2.2544   22.4102 C      0  0  0         999    18
   12.7777    3.3411   22.3325 C      0  0  0         999    19
    8.3507    2.7888   21.7071 C      0  0  0         999    20
    7.1368    1.8670   21.9402 C      0  0  0         999    21
    7.5905   -1.6328   23.3912 C      0  0  0         999    22
    7.3754   -2.9777   23.0382 C      0  0  0         999    23
    6.0883   -6.8634   22.4485 H      0  0  0         999    24
    7.0251   -5.8373   23.3045 H      0  0  0         999    25
    6.0685   -2.5072   19.9498 H      0  0  0         999    26
    6.4423   -0.1592   20.5666 H      0  0  0         999    27
    8.3038    0.2557   24.6962 H      0  0  0         999    28
    7.2929    1.6947   24.7070 H      0  0  0         999    29
    9.5817    2.4194   24.9331 H      0  0  0         999    30
   10.0879    1.4128   23.5930 H      0  0  0         999    31
    8.4992    3.9646   23.4936 H      0  0  0         999    32
   10.4377    4.6960   22.4328 H      0  0  0         999    33
   14.7633    2.3545   22.2116 H      0  0  0         999    34
   13.0203    4.3285   22.0706 H      0  0  0         999    35
    8.0229    3.6772   21.1879 H      0  0  0         999    36
    9.0531    2.2677   21.0735 H      0  0  0         999    37
    6.8095    1.4633   20.9934 H      0  0  0         999    38
    6.3338    2.4467   22.3708 H      0  0  0         999    39
    8.0049   -1.3953   24.3262 H      0  0  0         999    40
    7.6279   -3.7437   23.7106 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 20  1  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 14 19  2  0
 14 15  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 18 34  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 23 41  1  0
M  END
>  <Name>  (241)
WAR-XCH-b6889685-32
 
>  <G-TOT>  (241)
-40.478
 
>  <RESIDUE_1>  (241)
HIS(41)A
 
>  <RESIDUE_2>  (241)
ASN(142)A
 
>  <RESIDUE_3>  (241)
GLU(166)A
 
>  <original SMILES>  (241)
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1
 
>  <ref_mols>  (241)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (241)
x1093_0
 
$$$$
DAR-DIA-03336633-9
  THINK    52020    3D                        DAR-DIA-03336633-9(4)
 
 53 55                        999 V2000
    8.5880    0.9962   20.7531 O      0  0  0           1  1621
    8.3347    0.1416   21.5687 C      0  0  0         999     2
    7.4973   -0.8740   21.2476 N      0  0  0         999     3
    6.9127   -0.9343   19.9435 C      0  0  0         999     4
    7.1972    0.0586   18.9838 C      0  0  0         999     5
    6.6688    0.0565   17.7390 N      0  0  0           1  1344
    5.8238   -0.9492   17.4079 C      0  0  0         999     7
    5.4918   -1.9844   18.3063 C      0  0  0         999     8
    6.0452   -1.9848   19.5969 C      0  0  0         999     9
    5.7208   -3.0707   20.5751 C      0  0  0         999    10
    6.9004   -3.2785   21.5153 C      0  0  0         999    11
    6.5973   -4.3079   22.4598 N      0  0  0           1  1309
    7.1458   -4.2618   23.6975 C      0  0  0         999    13
    7.8880   -3.3559   23.9965 O      0  0  0         999    14
    6.8630   -5.2315   24.6006 N      0  0  0         999    15
    7.4339   -5.2267   25.9525 C      0  0  0         999    16
    6.3290   -5.2910   27.0257 C      0  0  0         999    17
    5.2921   -6.3992   26.7823 C      0  0  0         999    18
    4.8257   -6.4682   25.3160 C      0  0  0         999    19
    5.9670   -6.3518   24.2859 C      0  0  0         999    20
    8.9461    0.2045   22.9334 C      0  0  0         999    21
   10.2784    0.8830   22.8586 C      0  0  0         999    22
   11.2871    0.5530   23.7808 C      0  0  0         999    23
   12.5396    1.1906   23.7129 C      0  0  0         999    24
   12.7835    2.1588   22.7229 C      0  0  0         999    25
   11.7736    2.4896   21.7991 C      0  0  0         999    26
   10.5219    1.8519   21.8667 C      0  0  0         999    27
    7.2938   -1.5600   21.9019 H      0  0  0         999    28
    7.8508    0.8371   19.2489 H      0  0  0         999    29
    5.4011   -0.9589   16.4467 H      0  0  0         999    30
    4.8353   -2.7487   18.0117 H      0  0  0         999    31
    5.5221   -3.9878   20.0407 H      0  0  0         999    32
    4.8489   -2.7905   21.1474 H      0  0  0         999    33
    7.7700   -3.5636   20.9414 H      0  0  0         999    34
    7.1049   -2.3578   22.0418 H      0  0  0         999    35
    6.0022   -5.0342   22.2168 H      0  0  0         999    36
    8.0134   -4.3260   26.0913 H      0  0  0         999    37
    8.0826   -6.0829   26.0637 H      0  0  0         999    38
    6.7858   -5.4422   27.9931 H      0  0  0         999    39
    5.8137   -4.3412   27.0392 H      0  0  0         999    40
    4.4363   -6.2295   27.4187 H      0  0  0         999    41
    5.7345   -7.3486   27.0475 H      0  0  0         999    42
    4.3016   -7.3993   25.1580 H      0  0  0         999    43
    4.1324   -5.6575   25.1447 H      0  0  0         999    44
    5.5448   -6.2050   23.3027 H      0  0  0         999    45
    6.5367   -7.2686   24.2893 H      0  0  0         999    46
    9.0751   -0.7981   23.3151 H      0  0  0         999    47
    8.2957    0.7594   23.5941 H      0  0  0         999    48
   11.1060   -0.1701   24.5211 H      0  0  0         999    49
   13.2925    0.9437   24.4021 H      0  0  0         999    50
   13.7181    2.6344   22.6722 H      0  0  0         999    51
   11.9549    3.2133   21.0599 H      0  0  0         999    52
    9.7690    2.0973   21.1767 H      0  0  0         999    53
  1  2  2  0
  2 21  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
  7  8  2  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 37  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 21 48  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 52  1  0
 27 53  1  0
M  END
>  <Name>  (242)
DAR-DIA-03336633-9
 
>  <G-TOT>  (242)
-40.468
 
>  <RESIDUE_1>  (242)
ASN(142)A
 
>  <RESIDUE_2>  (242)
SER(144)A
 
>  <RESIDUE_3>  (242)
GLU(166)A
 
>  <original SMILES>  (242)
O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1
 
>  <ref_mols>  (242)
x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (242)
x1093_0
 
$$$$
SWA-SYN-d2e6fa14-8
  THINK    52020    3D                        SWA-SYN-D2E6FA14-8(23)
 
 38 40                        999 V2000
    8.6204   -5.0631   28.8163 O      0  0  0         999  1823
    8.0495   -6.1264   28.7635 C      0  0  0         999     2
    7.5190   -6.5531   27.5920 N      0  0  0           3   331
    7.6350   -5.7448   26.4180 C      0  0  0         999     4
    8.2913   -4.5031   26.4807 C      0  0  0         999     5
    8.4048   -3.7071   25.3261 C      0  0  0         999     6
    7.8620   -4.1523   24.1079 C      0  0  0         999     7
    7.2046   -5.3954   24.0442 C      0  0  0         999     8
    6.6512   -5.8489   22.8060 N      0  0  0         999     9
    6.7119   -5.1155   21.4510 S      0  0  0         999    10
    6.4053   -3.7329   21.6492 O      0  0  0           1  1335
    8.0096   -5.2576   20.8671 O      0  0  0           1   312
    5.6426   -5.7471   20.5388 C      0  0  0         999    13
    5.2056   -7.0784   21.1871 C      0  0  0         999    14
    5.8800   -7.1645   22.5726 C      0  0  0         999    15
    7.0920   -6.1919   25.1986 C      0  0  0         999    16
    7.9281   -6.9726   29.9924 C      0  0  0         999    17
    7.8890   -8.3541   29.6254 N      0  0  0         999    18
    6.7615   -9.0134   29.3538 N      0  0  0         999  1621
    7.1340  -10.2767   29.0366 C      0  0  0         999    20
    8.5640  -10.4123   29.1271 C      0  0  0         999    21
    9.0280   -9.1558   29.5148 C      0  0  0         999    22
    7.0606   -7.4070   27.5496 H      0  0  0         999    23
    8.6972   -4.1695   27.3899 H      0  0  0         999    24
    8.8953   -2.7799   25.3742 H      0  0  0         999    25
    7.9468   -3.5580   23.2465 H      0  0  0         999    26
    6.0669   -5.9414   19.5648 H      0  0  0         999    27
    4.7950   -5.0840   20.4478 H      0  0  0         999    28
    4.1322   -7.0874   21.3062 H      0  0  0         999    29
    5.5167   -7.9095   20.5716 H      0  0  0         999    30
    5.1245   -7.2806   23.3355 H      0  0  0         999    31
    6.5623   -8.0013   22.5991 H      0  0  0         999    32
    6.6030   -7.1198   25.1505 H      0  0  0         999    33
    8.7788   -6.7958   30.6338 H      0  0  0         999    34
    7.0210   -6.7143   30.5186 H      0  0  0         999    35
    6.4741  -11.0464   28.7637 H      0  0  0         999    36
    9.1356  -11.2733   28.9411 H      0  0  0         999    37
   10.0241   -8.8719   29.6874 H      0  0  0         999    38
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  5 24  1  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  7 26  1  0
  8 16  1  0
  8  9  1  0
  9 15  1  0
  9 10  1  0
 10 13  1  0
 10 11  2  0
 10 12  2  0
 13 14  1  0
 13 27  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 36  1  0
 21 22  2  0
 21 37  1  0
 22 38  1  0
M  END
>  <Name>  (243)
SWA-SYN-d2e6fa14-8
 
>  <G-TOT>  (243)
-40.409
 
>  <RESIDUE_1>  (243)
HIS(41)A
 
>  <RESIDUE_2>  (243)
CYS(44)A
 
>  <RESIDUE_3>  (243)
GLY(143)A
 
>  <original SMILES>  (243)
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1
 
>  <ref_mols>  (243)
X_1093_0,2e
 
>  <ref_pdb>  (243)
x1093_0
 
$$$$
SWA-SYN-6423ea73-8
  THINK    52020    3D                        SWA-SYN-6423EA73-8(23)
 
 38 40                        999 V2000
    8.6204   -5.0631   28.8163 O      0  0  0         999  1823
    8.0495   -6.1264   28.7635 C      0  0  0         999     2
    7.5190   -6.5531   27.5920 N      0  0  0           3   331
    7.6350   -5.7448   26.4180 C      0  0  0         999     4
    8.2913   -4.5031   26.4807 C      0  0  0         999     5
    8.4048   -3.7071   25.3261 C      0  0  0         999     6
    7.8620   -4.1523   24.1079 C      0  0  0         999     7
    7.2046   -5.3954   24.0442 C      0  0  0         999     8
    6.6512   -5.8489   22.8060 N      0  0  0         999     9
    6.7119   -5.1155   21.4510 S      0  0  0         999    10
    6.4053   -3.7329   21.6492 O      0  0  0           1  1335
    8.0096   -5.2576   20.8671 O      0  0  0           1   312
    5.6426   -5.7471   20.5388 C      0  0  0         999    13
    5.2056   -7.0784   21.1871 C      0  0  0         999    14
    5.8800   -7.1645   22.5726 C      0  0  0         999    15
    7.0920   -6.1919   25.1986 C      0  0  0         999    16
    7.9281   -6.9726   29.9924 C      0  0  0         999    17
    7.8890   -8.3541   29.6254 N      0  0  0         999    18
    6.7615   -9.0134   29.3538 N      0  0  0         999  1621
    7.1340  -10.2767   29.0366 C      0  0  0         999    20
    8.5640  -10.4123   29.1271 C      0  0  0         999    21
    9.0280   -9.1558   29.5148 C      0  0  0         999    22
    7.0606   -7.4070   27.5496 H      0  0  0         999    23
    8.6972   -4.1695   27.3899 H      0  0  0         999    24
    8.8953   -2.7799   25.3742 H      0  0  0         999    25
    7.9468   -3.5580   23.2465 H      0  0  0         999    26
    6.0669   -5.9414   19.5648 H      0  0  0         999    27
    4.7950   -5.0840   20.4478 H      0  0  0         999    28
    4.1322   -7.0874   21.3062 H      0  0  0         999    29
    5.5167   -7.9095   20.5716 H      0  0  0         999    30
    5.1245   -7.2806   23.3355 H      0  0  0         999    31
    6.5623   -8.0013   22.5991 H      0  0  0         999    32
    6.6030   -7.1198   25.1505 H      0  0  0         999    33
    8.7788   -6.7958   30.6338 H      0  0  0         999    34
    7.0210   -6.7143   30.5186 H      0  0  0         999    35
    6.4741  -11.0464   28.7637 H      0  0  0         999    36
    9.1356  -11.2733   28.9411 H      0  0  0         999    37
   10.0241   -8.8719   29.6874 H      0  0  0         999    38
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  5 24  1  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  7 26  1  0
  8 16  1  0
  8  9  1  0
  9 15  1  0
  9 10  1  0
 10 13  1  0
 10 11  2  0
 10 12  2  0
 13 14  1  0
 13 27  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 36  1  0
 21 22  2  0
 21 37  1  0
 22 38  1  0
M  END
>  <Name>  (244)
SWA-SYN-6423ea73-8
 
>  <G-TOT>  (244)
-40.409
 
>  <RESIDUE_1>  (244)
HIS(41)A
 
>  <RESIDUE_2>  (244)
CYS(44)A
 
>  <RESIDUE_3>  (244)
GLY(143)A
 
>  <original SMILES>  (244)
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1
 
>  <ref_mols>  (244)
X_1093_0,42
 
>  <ref_pdb>  (244)
x1093_0
 
$$$$
RUT-UNI-630c5802-25
  THINK    52020    3D                        RUT-UNI-630C5802-25(15)
 
 69 74                        999 V2000
    8.9266   -7.5367   25.5790 N      0  0  0           1   331
    8.7062   -6.1677   25.9294 C      0  0  0         999     2
    8.3846   -5.8234   27.2535 C      0  0  0         999     3
    8.1667   -4.4767   27.5985 C      0  0  0         999     4
    8.2702   -3.4738   26.6187 C      0  0  0         999     5
    8.0391   -2.0412   26.9863 C      0  0  0         999     6
    7.5614   -1.2861   25.7847 C      0  0  0         999     7
    8.4915   -0.7503   24.8768 C      0  0  0         999     8
    8.0442   -0.0395   23.7479 C      0  0  0         999     9
    6.6672    0.1359   23.5263 C      0  0  0         999    10
    6.2130    0.8582   22.3791 N      0  0  0         999    11
    4.8155    1.0905   22.1880 C      0  0  0         999    12
    4.4237    2.3832   22.8334 C      0  0  0         999    13
    3.3441    3.2325   22.3637 C      0  0  0         999    14
    3.2096    4.3503   23.1521 C      0  0  0         999    15
    4.3324    4.3749   24.4008 S      0  0  0         999    16
    5.0312    2.9180   23.9456 C      0  0  0         999    17
    7.1072    1.3223   21.4729 C      0  0  0         999    18
    8.2880    1.1262   21.6342 O      0  0  0           1  1621
    6.6317    2.0776   20.2715 C      0  0  0         999    20
    6.3889    1.1676   19.1962 N      0  0  0         999    21
    6.4942    1.4799   17.8387 N      0  0  0         999    22
    6.1864    0.3244   17.1219 N      0  0  0           1  1344
    5.8801   -0.7203   18.0550 C      0  0  0         999    24
    5.5077   -2.0675   17.9017 C      0  0  0         999    25
    5.2643   -2.8646   19.0355 C      0  0  0         999    26
    5.3931   -2.3149   20.3230 C      0  0  0         999    27
    5.7659   -0.9662   20.4772 C      0  0  0         999    28
    6.0102   -0.1693   19.3437 C      0  0  0         999    29
    5.7353   -0.4004   24.4351 C      0  0  0         999    30
    6.1823   -1.1118   25.5635 C      0  0  0         999    31
    6.9899   -1.9646   28.0871 C      0  0  0         999    32
    6.7703   -0.5145   28.4974 C      0  0  0         999    33
    8.0724    0.0841   29.0129 C      0  0  0         999    34
    9.1355    0.0341   27.9242 C      0  0  0         999    35
    9.3858   -1.4088   27.5064 C      0  0  0         999    36
    8.5925   -3.8176   25.2922 C      0  0  0         999    37
    8.8112   -5.1642   24.9478 C      0  0  0         999    38
    9.1485   -7.7738   24.6652 H      0  0  0         999    39
    8.8545   -8.2281   26.2559 H      0  0  0         999    40
    8.3070   -6.5714   27.9862 H      0  0  0         999    41
    7.9268   -4.2209   28.5878 H      0  0  0         999    42
    9.5202   -0.8806   25.0410 H      0  0  0         999    43
    8.7398    0.3601   23.0703 H      0  0  0         999    44
    4.2536    0.2827   22.6333 H      0  0  0         999    45
    4.6021    1.1372   21.1307 H      0  0  0         999    46
    2.7434    3.0205   21.5289 H      0  0  0         999    47
    2.4908    5.0994   22.9928 H      0  0  0         999    48
    5.8355    2.4687   24.4495 H      0  0  0         999    49
    5.7171    2.5982   20.5143 H      0  0  0         999    50
    7.3849    2.7926   19.9747 H      0  0  0         999    51
    5.4110   -2.4788   16.9408 H      0  0  0         999    52
    4.9865   -3.8703   18.9197 H      0  0  0         999    53
    5.2116   -2.9101   21.1686 H      0  0  0         999    54
    5.8616   -0.5549   21.4384 H      0  0  0         999    55
    4.7067   -0.2695   24.2710 H      0  0  0         999    56
    5.4873   -1.5130   26.2407 H      0  0  0         999    57
    6.0605   -2.3792   27.7258 H      0  0  0         999    58
    7.3264   -2.5316   28.9427 H      0  0  0         999    59
    6.0234   -0.4718   29.2764 H      0  0  0         999    60
    6.4293    0.0515   27.6432 H      0  0  0         999    61
    7.9042    1.1108   29.3031 H      0  0  0         999    62
    8.4107   -0.4790   29.8702 H      0  0  0         999    63
   10.0529    0.4628   28.2998 H      0  0  0         999    64
    8.7992    0.6012   27.0689 H      0  0  0         999    65
   10.1217   -1.4314   26.7167 H      0  0  0         999    66
    9.7467   -1.9730   28.3537 H      0  0  0         999    67
    8.6695   -3.0690   24.5599 H      0  0  0         999    68
    9.0530   -5.4203   23.9585 H      0  0  0         999    69
  1  2  1  0
  1 39  1  0
  1 40  1  0
  2  3  1  0
  2 38  2  0
  3  4  2  0
  3 41  1  0
  4  5  1  0
  4 42  1  0
  5  6  1  0
  5 37  2  0
  6  7  1  0
  6 32  1  0
  6 36  1  0
  7  8  1  0
  7 31  2  0
  8  9  2  0
  8 43  1  0
  9 10  1  0
  9 44  1  0
 10 30  2  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 12 45  1  0
 12 46  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 14 47  1  0
 15 16  1  0
 15 48  1  0
 16 17  1  0
 17 49  1  0
 18 20  1  0
 18 19  2  0
 20 21  1  0
 20 50  1  0
 20 51  1  0
 21 29  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 27 28  2  0
 27 54  1  0
 28 29  1  0
 28 55  1  0
 30 31  1  0
 30 56  1  0
 31 57  1  0
 32 33  1  0
 32 58  1  0
 32 59  1  0
 33 34  1  0
 33 60  1  0
 33 61  1  0
 34 35  1  0
 34 62  1  0
 34 63  1  0
 35 36  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 37 38  1  0
 37 68  1  0
 38 69  1  0
M  END
>  <Name>  (245)
RUT-UNI-630c5802-25
 
>  <G-TOT>  (245)
-40.386
 
>  <RESIDUE_1>  (245)
CYS(44)A
 
>  <RESIDUE_2>  (245)
SER(144)A
 
>  <RESIDUE_3>  (245)
GLU(166)A
 
>  <original SMILES>  (245)
Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1
 
>  <ref_mols>  (245)
x0434_0,x0678_0
 
>  <ref_pdb>  (245)
x1093_0
 
$$$$
LON-WEI-adc59df6-103
  THINK    52020    3D                        LON-WEI-ADC59DF6-103(1)
 
 50 51                        999 V2000
   13.4371    1.7929   22.9315 C      0  0  0         999     1
   12.4173    1.2335   23.2722 C      0  0  0         999     2
   11.1578    0.5426   23.6931 C      0  0  0         999     3
   11.0529   -0.0043   24.9841 C      0  0  0         999     4
    9.8697   -0.6546   25.3798 C      0  0  0         999     5
    8.7904   -0.7585   24.4848 C      0  0  0         999     6
    8.8944   -0.2113   23.1920 C      0  0  0         999     7
    7.7977   -0.3172   22.2805 N      0  0  0         999     8
    7.8985    0.2077   21.0353 C      0  0  0         999     9
    8.9152    0.7642   20.6950 O      0  0  0           1  1621
    6.7500    0.0979   20.0815 C      0  0  0         999    11
    5.6253   -0.5194   20.4577 C      0  0  0         999    12
    6.5946   -0.9771   22.6830 C      0  2  0         999    13
    6.6825   -2.4335   22.3482 C      0  0  0         999    14
    6.2967   -2.8204   21.2709 O      0  0  0           1  1335
    7.1910   -3.3111   23.2468 N      0  0  0         999    16
    7.2725   -4.7011   22.9213 C      0  0  0         999    17
    7.8760   -5.4669   24.0914 C      0  0  0         999    18
    5.8758   -5.2358   22.6335 C      0  0  0         999    19
    8.1493   -4.8833   21.6894 C      0  0  0         999    20
    6.4094   -0.8168   24.1598 C      0  0  0         999    21
    5.7374   -1.8034   24.8995 C      0  0  0         999    22
    5.5840   -1.6015   26.2824 C      0  0  0         999    23
    6.1179   -0.4334   26.8638 C      0  0  0         999    24
    6.7696    0.5149   26.1523 N      0  0  0           1  1823
    6.9083    0.3259   24.8181 C      0  0  0         999    26
   10.0773    0.4399   22.7967 C      0  0  0         999    27
   14.3206    2.2775   22.6363 H      0  0  0         999    28
   11.8583    0.0727   25.6534 H      0  0  0         999    29
    9.7926   -1.0626   26.3442 H      0  0  0         999    30
    7.9075   -1.2439   24.7804 H      0  0  0         999    31
    6.8277    0.5057   19.1171 H      0  0  0         999    32
    4.8197   -0.5964   19.7886 H      0  0  0         999    33
    5.5476   -0.9272   21.4221 H      0  0  0         999    34
    5.7541   -0.5390   22.1653 H      0  0  0         999    35
    7.4998   -2.9963   24.1108 H      0  0  0         999    36
    8.8674   -5.0952   24.3040 H      0  0  0         999    37
    7.9327   -6.5160   23.8416 H      0  0  0         999    38
    7.2512   -5.3395   24.9631 H      0  0  0         999    39
    5.4384   -4.6991   21.8047 H      0  0  0         999    40
    5.9378   -6.2856   22.3876 H      0  0  0         999    41
    5.2564   -5.1091   23.5091 H      0  0  0         999    42
    7.7290   -4.3434   20.8538 H      0  0  0         999    43
    8.2085   -5.9334   21.4441 H      0  0  0         999    44
    9.1404   -4.5075   21.8966 H      0  0  0         999    45
    5.3609   -2.6659   24.4338 H      0  0  0         999    46
    5.0802   -2.3090   26.8724 H      0  0  0         999    47
    6.0043   -0.2928   27.8981 H      0  0  0         999    48
    7.4060    1.0577   24.2531 H      0  0  0         999    49
   10.1542    0.8493   21.8328 H      0  0  0         999    50
  1  2  3  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  6  7  2  0
  6 31  1  0
  7 27  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 11  1  0
  9 10  2  0
 11 12  2  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 14  1  0
 13 21  1  0
 13 35  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 36  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 25  2  0
 24 48  1  0
 25 26  1  0
 26 49  1  0
 27 50  1  0
M  END
>  <Name>  (246)
LON-WEI-adc59df6-103
 
>  <G-TOT>  (246)
-40.381
 
>  <RESIDUE_1>  (246)
GLY(143)A
 
>  <RESIDUE_2>  (246)
GLU(166)A
 
>  <RESIDUE_3>  (246)
GLN(189)A
 
>  <original SMILES>  (246)
C#Cc1cccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1
 
>  <ref_mols>  (246)
x0072_0
 
>  <ref_pdb>  (246)
x1093_0
 
$$$$
ADA-UNI-f8e79267-3
  THINK    52020    3D                        ADA-UNI-F8E79267-3(26)
 
 43 45                        999 V2000
    6.9890   -1.7961   26.4971 C      0  0  0         999     1
    7.3655   -0.2168   25.6853 S      0  0  0         999     2
    6.6233   -0.1293   24.4660 O      0  0  0         999     3
    7.0067    0.8665   26.5473 O      0  0  0           1  1823
    8.9708   -0.1451   25.3433 N      0  0  0         999     5
    9.3365   -1.2273   24.4502 C      0  0  0         999     6
    8.5151   -1.1461   23.1702 C      0  1  0         999     7
    8.8665   -2.2749   22.2052 C      0  0  0         999     8
    9.3951   -0.8659   21.9551 C      0  2  0         999     9
    8.6306   -0.1755   20.8689 C      0  0  0         999    10
    8.5129    1.0267   20.8916 O      0  0  0           1  1621
    8.0733   -0.8955   19.8653 N      0  0  0         999    12
    7.3436   -0.2323   18.8294 C      0  0  0         999    13
    7.1996    1.1646   18.8488 C      0  0  0         999    14
    6.4671    1.7671   17.8109 C      0  0  0         999    15
    5.9241    0.9510   16.7975 C      0  0  0         999    16
    6.0667   -0.3943   16.7760 N      0  0  0           1  1344
    6.7635   -0.9762   17.7814 C      0  0  0         999    18
   10.8515   -0.5731   22.1423 C      0  0  0         999    19
   11.8055   -1.5816   21.9187 C      0  0  0         999    20
   13.1743   -1.3081   22.0950 C      0  0  0         999    21
   13.5903   -0.0259   22.4951 C      0  0  0         999    22
   12.6359    0.9845   22.7191 C      0  0  0         999    23
   11.2670    0.7113   22.5417 C      0  0  0         999    24
    7.5425   -1.8775   27.4210 H      0  0  0         999    25
    5.9309   -1.8470   26.7079 H      0  0  0         999    26
    7.2633   -2.6098   25.8422 H      0  0  0         999    27
    9.1780    0.7302   24.9060 H      0  0  0         999    28
    9.1485   -2.1728   24.9372 H      0  0  0         999    29
   10.3864   -1.1520   24.2072 H      0  0  0         999    30
    7.5062   -0.7618   23.2027 H      0  0  0         999    31
    8.0394   -2.5108   21.5517 H      0  0  0         999    32
    9.5447   -3.0558   22.5162 H      0  0  0         999    33
    8.1691   -1.8606   19.8496 H      0  0  0         999    34
    7.6263    1.7418   19.6153 H      0  0  0         999    35
    6.3267    2.8075   17.7908 H      0  0  0         999    36
    5.3833    1.4090   16.0227 H      0  0  0         999    37
    6.8756   -2.0203   17.7805 H      0  0  0         999    38
   11.4960   -2.5395   21.6199 H      0  0  0         999    39
   13.8858   -2.0621   21.9279 H      0  0  0         999    40
   14.6120    0.1779   22.6266 H      0  0  0         999    41
   12.9456    1.9422   23.0185 H      0  0  0         999    42
   10.5553    1.4655   22.7074 H      0  0  0         999    43
  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 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7  9  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
  9 19  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 24  2  0
 20 21  2  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 22 23  2  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (247)
ADA-UNI-f8e79267-3
 
>  <G-TOT>  (247)
-40.361
 
>  <RESIDUE_1>  (247)
SER(144)A
 
>  <RESIDUE_2>  (247)
GLU(166)A
 
>  <RESIDUE_3>  (247)
GLN(189)A
 
>  <original SMILES>  (247)
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (247)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (247)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-8
  THINK    52020    3D                        GAB-REV-4A4E2FF3-8(1)
 
 50 52                        999 V2000
    6.3634   -1.5392   17.1152 C      0  0  0         999     1
    6.1726   -0.1512   16.9835 O      0  0  0           1  1344
    5.7805    0.3327   18.2454 C      0  0  0         999     3
    5.5281    1.7041   18.4259 C      0  0  0         999     4
    5.1370    2.1885   19.6878 C      0  0  0         999     5
    4.9981    1.3019   20.7703 C      0  0  0         999     6
    4.5820    1.8180   22.1128 C      0  0  0         999     7
    5.7954    2.1878   22.9086 C      0  0  0         999     8
    6.4147    1.2306   23.7313 C      0  0  0         999     9
    7.5547    1.5770   24.4804 C      0  0  0         999    10
    8.1617    0.6362   25.2875 F      0  0  0         999    11
    8.0760    2.8809   24.4067 C      0  0  0         999    12
    7.4565    3.8400   23.5828 C      0  0  0         999    13
    7.7501    5.2198   23.3035 C      0  0  0         999    14
    8.8797    6.0144   23.8816 C      0  0  0         999    15
   10.0968    5.8820   22.9757 C      0  0  0         999    16
   10.4824    4.5084   22.8724 N      0  0  0           1  1822
   11.7850    4.1933   22.6720 C      0  0  0         999    18
   12.6117    5.0698   22.5814 O      0  0  0         999    19
   12.2001    2.7591   22.5621 C      0  0  0         999    20
    6.7974    5.6873   22.3990 C      0  0  0         999    21
    5.9283    4.6280   22.1250 N      0  0  0           3  1628
    6.3270    3.4950   22.8401 C      0  0  0         999    23
    5.2506   -0.0714   20.5908 C      0  0  0         999    24
    5.6409   -0.5559   19.3285 C      0  0  0         999    25
    5.8916   -1.9291   19.1488 O      0  0  0         999    26
    5.6668   -2.5550   20.3890 C      0  0  0         999    27
    6.6668   -1.9616   16.1685 H      0  0  0         999    28
    7.1294   -1.7269   17.8534 H      0  0  0         999    29
    5.4391   -1.9994   17.4330 H      0  0  0         999    30
    5.6314    2.3674   17.6180 H      0  0  0         999    31
    4.9486    3.2130   19.8212 H      0  0  0         999    32
    3.9580    2.6901   21.9840 H      0  0  0         999    33
    4.0276    1.0530   22.6366 H      0  0  0         999    34
    6.0265    0.2565   23.7873 H      0  0  0         999    35
    8.9267    3.1392   24.9656 H      0  0  0         999    36
    8.5915    7.0535   23.9473 H      0  0  0         999    37
    9.1186    5.6412   24.8667 H      0  0  0         999    38
   10.9150    6.4531   23.3893 H      0  0  0         999    39
    9.8557    6.2608   21.9935 H      0  0  0         999    40
    9.8160    3.8073   22.9455 H      0  0  0         999    41
   13.2670    2.7004   22.4047 H      0  0  0         999    42
   11.9433    2.2405   23.4742 H      0  0  0         999    43
   11.6878    2.2987   21.7301 H      0  0  0         999    44
    6.7428    6.6564   21.9979 H      0  0  0         999    45
    5.1643    4.6718   21.5290 H      0  0  0         999    46
    5.1479   -0.7342   21.3990 H      0  0  0         999    47
    5.8466   -3.6166   20.3043 H      0  0  0         999    48
    4.6443   -2.3882   20.6945 H      0  0  0         999    49
    6.3341   -2.1362   21.1278 H      0  0  0         999    50
  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 25  2  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  1  0
  6 24  2  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
  9 35  1  0
 10 12  1  0
 10 11  1  0
 12 13  2  0
 12 36  1  0
 13 14  1  0
 13 23  1  0
 14 15  1  0
 14 21  2  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
 18 20  1  0
 18 19  2  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 24 25  1  0
 24 47  1  0
 25 26  1  0
 26 27  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END
>  <Name>  (248)
GAB-REV-4a4e2ff3-8
 
>  <G-TOT>  (248)
-40.357
 
>  <RESIDUE_1>  (248)
SER(144)A
 
>  <RESIDUE_2>  (248)
GLU(166)A
 
>  <RESIDUE_3>  (248)
GLN(189)A
 
>  <original SMILES>  (248)
COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC
 
>  <ref_mols>  (248)
x0104_0
 
>  <ref_pdb>  (248)
x1093_0
 
$$$$
MED-UNK-7e7dab56-11
  THINK    52020    3D                        MED-UNK-7E7DAB56-11(1)
 
 48 50                        999 V2000
    6.8493    0.5559   17.0932 N      0  0  0           1  1344
    5.9572    0.9210   18.4242 S      0  0  0         999     2
    5.8696    2.3425   18.5529 O      0  0  0         999     3
    4.6462    0.3641   18.2967 O      0  0  0         999     4
    6.7751    0.2409   19.8941 C      0  0  0         999     5
    7.7150    1.0144   20.5968 C      0  0  0         999     6
    8.3505    0.4876   21.7363 C      0  0  0         999     7
    9.3507    1.3124   22.4839 C      0  0  0         999     8
    9.8958    0.8609   23.4621 O      0  0  0         999     9
    9.6447    2.5665   22.0623 N      0  0  0           1  1624
   10.6006    3.3550   22.7766 C      0  0  0         999    11
   11.9894    3.1102   22.2026 C      0  0  0         999    12
   13.0116    3.9710   22.9303 C      0  0  0         999    13
   12.6623    5.4442   22.7674 C      0  0  0         999    14
   11.2823    5.7191   23.3492 C      0  0  0         999    15
   10.2368    4.8810   22.6268 C      0  0  0         999    16
    8.0450   -0.8131   22.1737 C      0  0  0         999    17
    8.9231   -1.5408   23.7486 Br     0  0  0         999    18
    7.1040   -1.5887   21.4708 C      0  0  0         999    19
    6.7796   -2.9739   21.9351 C      0  0  0         999    20
    5.9720   -3.6394   21.3324 O      0  0  0           1  1335
    7.3920   -3.4814   23.0325 N      0  0  0         999    22
    7.0819   -4.8049   23.4759 C      0  1  0         999    23
    7.9976   -5.8413   22.8318 C      0  0  0         999    24
    6.5661   -5.6731   22.3318 C      0  2  0         999    25
    5.7466   -6.6832   22.7917 F      0  0  0         999    26
    6.4684   -1.0610   20.3318 C      0  0  0         999    27
    6.4094    0.9253   16.2749 H      0  0  0         999    28
    7.7620    0.9524   17.1872 H      0  0  0         999    29
    7.9440    1.9865   20.2712 H      0  0  0         999    30
    9.2065    2.9291   21.2764 H      0  0  0         999    31
   10.5867    3.0806   23.8211 H      0  0  0         999    32
   12.2475    2.0684   22.3222 H      0  0  0         999    33
   11.9922    3.3610   21.1525 H      0  0  0         999    34
   13.9924    3.7887   22.5171 H      0  0  0         999    35
   13.0125    3.7173   23.9795 H      0  0  0         999    36
   13.3953    6.0454   23.2850 H      0  0  0         999    37
   12.6662    5.6997   21.7186 H      0  0  0         999    38
   11.0461    6.7657   23.2307 H      0  0  0         999    39
   11.2792    5.4681   24.3988 H      0  0  0         999    40
    9.2662    5.0636   23.0633 H      0  0  0         999    41
   10.2192    5.1476   21.5808 H      0  0  0         999    42
    8.0407   -2.9469   23.5166 H      0  0  0         999    43
    6.7135   -4.9628   24.4782 H      0  0  0         999    44
    8.7091   -5.3814   22.1619 H      0  0  0         999    45
    8.2739   -6.7286   23.3813 H      0  0  0         999    46
    6.3843   -5.2326   21.3630 H      0  0  0         999    47
    5.7655   -1.6392   19.8084 H      0  0  0         999    48
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 17  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 31  1  0
 11 12  1  0
 11 16  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 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 19  2  0
 17 18  1  0
 19 20  1  0
 19 27  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 43  1  0
 23 24  1  0
 23 25  1  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 27 48  1  0
M  END
>  <Name>  (249)
MED-UNK-7e7dab56-11
 
>  <G-TOT>  (249)
-40.318
 
>  <RESIDUE_1>  (249)
GLY(143)A
 
>  <RESIDUE_2>  (249)
SER(144)A
 
>  <RESIDUE_3>  (249)
GLU(166)A
 
>  <original SMILES>  (249)
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1
 
>  <ref_mols>  (249)
x0946_0
 
>  <ref_pdb>  (249)
x1093_0
 
$$$$
BAR-COM-ebf5acce-10
  THINK    52020    3D                        BAR-COM-EBF5ACCE-10(7)
 
 46 47                        999 V2000
    5.2199   -2.5423   19.8619 C      0  0  0         999     1
    5.7403   -1.4550   18.9746 C      0  0  0         999     2
    5.2486   -1.2891   17.6680 C      0  0  0         999     3
    5.7610   -0.2424   16.8750 C      0  0  0         999     4
    6.7155    0.6139   17.3077 N      0  0  0           1  1344
    7.1965    0.4482   18.5629 C      0  0  0         999     6
    6.7342   -0.5693   19.4223 C      0  0  0         999     7
    7.2733   -0.6987   20.7404 N      0  0  0         999     8
    6.8017   -1.7329   21.6077 C      0  0  0         999     9
    7.6433   -2.9872   21.4149 C      0  0  0         999    10
    7.1442   -4.0951   22.3326 C      0  1  0         999    11
    7.2425   -3.6572   23.7112 N      0  0  0         999    12
    7.9854   -5.3498   22.1403 C      0  0  0         999    13
    7.8949   -5.7899   20.8071 O      0  0  0           1   312
    8.2313    0.1591   21.1675 C      0  0  0         999    15
    8.6271    1.0355   20.4362 O      0  0  0           1  1621
    8.7987    0.0210   22.5460 C      0  0  0         999    17
   10.2161    0.5030   22.5574 C      0  0  0         999    18
   10.4971    1.8521   22.8341 C      0  0  0         999    19
   11.8288    2.3066   22.8443 C      0  0  0         999    20
   12.8800    1.4117   22.5779 C      0  0  0         999    21
   12.5994    0.0604   22.3014 C      0  0  0         999    22
   13.9315   -1.0752   21.9623 Cl     0  0  0         999    23
   11.2681   -0.3942   22.2918 C      0  0  0         999    24
    5.7220   -2.5011   20.8173 H      0  0  0         999    25
    5.4053   -3.5010   19.4006 H      0  0  0         999    26
    4.1579   -2.4116   20.0064 H      0  0  0         999    27
    4.5120   -1.9340   17.2888 H      0  0  0         999    28
    5.3847   -0.1216   15.9020 H      0  0  0         999    29
    7.9421    1.1016   18.9084 H      0  0  0         999    30
    6.8787   -1.4034   22.6335 H      0  0  0         999    31
    5.7699   -1.9529   21.3774 H      0  0  0         999    32
    8.6742   -2.7661   21.6481 H      0  0  0         999    33
    7.5703   -3.3132   20.3881 H      0  0  0         999    34
    6.1131   -4.3159   22.1001 H      0  0  0         999    35
    6.9169   -4.3785   24.3233 H      0  0  0         999    36
    8.1965   -3.4468   23.9254 H      0  0  0         999    37
    7.6259   -6.1264   22.7988 H      0  0  0         999    38
    9.0159   -5.1299   22.3755 H      0  0  0         999    39
    8.4356   -6.5787   20.7261 H      0  0  0         999    40
    8.2140    0.6112   23.2358 H      0  0  0         999    41
    8.7693   -1.0161   22.8448 H      0  0  0         999    42
    9.7130    2.5214   23.0328 H      0  0  0         999    43
   12.0376    3.3149   23.0506 H      0  0  0         999    44
   13.8735    1.7509   22.5859 H      0  0  0         999    45
   11.0588   -1.4026   22.0870 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 10 34  1  0
 11 12  1  0
 11 13  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 17 41  1  0
 17 42  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 19 43  1  0
 20 21  1  0
 20 44  1  0
 21 22  2  0
 21 45  1  0
 22 24  1  0
 22 23  1  0
 24 46  1  0
M  END
>  <Name>  (250)
BAR-COM-ebf5acce-10
 
>  <G-TOT>  (250)
-40.258
 
>  <RESIDUE_1>  (250)
HIS(41)A
 
>  <RESIDUE_2>  (250)
SER(144)A
 
>  <RESIDUE_3>  (250)
GLU(166)A
 
>  <original SMILES>  (250)
Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (250)
x0072_0
 
>  <ref_pdb>  (250)
x1093_0
 
$$$$
KIM-UNI-60f168f5-3
  THINK    52020    3D                        KIM-UNI-60F168F5-3(23)
 
 34 35                        999 V2000
    5.4156   -2.2074   20.5772 C      0  0  0         999     1
    5.8740   -1.3930   19.4078 C      0  0  0         999     2
    5.1731   -1.4173   18.1892 C      0  0  0         999     3
    5.6367   -0.6231   17.1207 C      0  0  0         999     4
    6.7348    0.1624   17.2056 N      0  0  0           1  1344
    7.4166    0.1779   18.3761 C      0  0  0         999     6
    7.0169   -0.5816   19.4948 C      0  0  0         999     7
    7.7699   -0.5262   20.7092 N      0  0  0         999     8
    9.0337    0.2958   20.9262 C      0  0  0         999     9
    9.1098    1.4951   20.8035 O      0  0  0           1  1621
   10.1872   -0.6170   21.3206 C      0  0  0         999    11
    9.8503   -1.3550   22.6095 C      0  0  0         999    12
    8.5974   -2.1984   22.4144 N      0  0  0         999    13
    8.5329   -3.6189   22.5660 C      0  0  0         999    14
    7.1602   -4.0037   23.0228 C      0  0  0         999    15
    6.4982   -3.2059   23.7212 N      0  0  0         999  1621
    6.6395   -5.2072   22.6818 N      0  0  0           1  1309
    7.4230   -1.3063   22.0343 C      0  0  0         999    18
    6.3886   -1.2113   22.6510 O      0  0  0         999  1335
    6.0838   -2.0512   21.4112 H      0  0  0         999    20
    5.4162   -3.2534   20.3081 H      0  0  0         999    21
    4.4161   -1.9076   20.8554 H      0  0  0         999    22
    4.3184   -2.0169   18.0770 H      0  0  0         999    23
    5.1044   -0.6423   16.2157 H      0  0  0         999    24
    8.2747    0.7780   18.4532 H      0  0  0         999    25
   11.0779   -0.0245   21.4695 H      0  0  0         999    26
   10.3620   -1.3343   20.5323 H      0  0  0         999    27
   10.6754   -1.9970   22.8807 H      0  0  0         999    28
    9.6801   -0.6378   23.3988 H      0  0  0         999    29
    8.7416   -4.0912   21.6175 H      0  0  0         999    30
    9.2607   -3.9382   23.2974 H      0  0  0         999    31
    5.6080   -3.4474   24.0213 H      0  0  0         999    32
    5.7496   -5.4527   22.9798 H      0  0  0         999    33
    7.1565   -5.8235   22.1397 H      0  0  0         999    34
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 18  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 12 29  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 30  1  0
 14 31  1  0
 15 16  2  0
 15 17  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 19  2  0
M  END
>  <Name>  (251)
KIM-UNI-60f168f5-3
 
>  <G-TOT>  (251)
-40.233
 
>  <RESIDUE_1>  (251)
ASN(142)A
 
>  <RESIDUE_2>  (251)
SER(144)A
 
>  <RESIDUE_3>  (251)
GLU(166)A
 
>  <original SMILES>  (251)
Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O
 
>  <ref_mols>  (251)
x0107_0,x0991_0
 
>  <ref_pdb>  (251)
x1093_0
 
$$$$
CHR-SOS-e960e883-3
  THINK    52020    3D                        CHR-SOS-E960E883-3(32)
 
 43 45                        999 V2000
    8.6556   -6.7324   25.8241 N      0  0  0           1   331
    7.4502   -5.7609   26.3746 S      0  0  0         999     2
    6.2727   -5.9891   25.5959 O      0  0  0         999     3
    7.1854   -6.0485   27.7501 O      0  0  0         999     4
    7.9547   -4.0268   26.1945 C      0  0  0         999     5
    8.6544   -3.3861   27.2323 C      0  0  0         999     6
    9.0454   -2.0417   27.0936 C      0  0  0         999     7
    8.7370   -1.3369   25.9169 C      0  0  0         999     8
    8.0364   -1.9773   24.8771 C      0  0  0         999     9
    7.7065   -1.2274   23.6242 C      0  0  0         999    10
    8.7697   -1.3191   22.5375 C      0  0  0         999    11
    8.3230   -0.5688   21.3218 C      0  0  0         999    12
    8.5991    0.6019   21.2095 O      0  0  0           1  1621
    7.6141   -1.1984   20.3537 N      0  0  0         999    14
    7.1899   -0.4769   19.1941 C      0  0  0         999    15
    7.5093    0.8830   19.0513 C      0  0  0         999    16
    7.0625    1.5481   17.8959 C      0  0  0         999    17
    6.3303    0.8238   16.9331 C      0  0  0         999    18
    6.0266   -0.4876   17.0682 N      0  0  0           1  1344
    6.4476   -1.1260   18.1861 C      0  0  0         999    20
    6.2707   -1.5670   23.1461 C      0  0  0         999    21
    5.8210   -0.1220   23.4768 C      0  0  0         999    22
    7.2528    0.2162   23.9555 C      0  0  0         999    23
    7.6464   -3.3221   25.0157 C      0  0  0         999    24
    8.3909   -7.6921   25.9175 H      0  0  0         999    25
    8.8315   -6.5292   24.8610 H      0  0  0         999    26
    8.8853   -3.9114   28.1115 H      0  0  0         999    27
    9.5676   -1.5645   27.8693 H      0  0  0         999    28
    9.0287   -0.3334   25.8136 H      0  0  0         999    29
    9.6927   -0.8931   22.9026 H      0  0  0         999    30
    8.9305   -2.3556   22.2800 H      0  0  0         999    31
    7.3942   -2.1386   20.4472 H      0  0  0         999    32
    8.0651    1.3882   19.7852 H      0  0  0         999    33
    7.2706    2.5672   17.7526 H      0  0  0         999    34
    6.0051    1.3262   16.0704 H      0  0  0         999    35
    6.2129   -2.1423   18.3066 H      0  0  0         999    36
    6.2544   -1.7358   22.0797 H      0  0  0         999    37
    5.7762   -2.3320   23.7265 H      0  0  0         999    38
    5.1312   -0.1190   24.3079 H      0  0  0         999    39
    5.4905    0.4487   22.6215 H      0  0  0         999    40
    7.7198    0.9246   23.2875 H      0  0  0         999    41
    7.3232    0.4765   25.0013 H      0  0  0         999    42
    7.1251   -3.8000   24.2394 H      0  0  0         999    43
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 10 21  1  0
 10 23  1  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (252)
CHR-SOS-e960e883-3
 
>  <G-TOT>  (252)
-40.226
 
>  <RESIDUE_1>  (252)
CYS(44)A
 
>  <RESIDUE_2>  (252)
SER(144)A
 
>  <RESIDUE_3>  (252)
GLU(166)A
 
>  <original SMILES>  (252)
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1
 
>  <ref_mols>  (252)
x0678_0,x0946_0
 
>  <ref_pdb>  (252)
x1093_0
 
$$$$
LUI-IND-a1be81af-3
  THINK    52020    3D                        LUI-IND-A1BE81AF-3(29)
 
 61 64                        999 V2000
    2.6478    5.7256   21.9450 C      0  0  0         999     1
    2.8724    4.3598   22.3043 N      0  0  0         999     2
    1.7707    3.4519   22.3875 C      0  0  0         999     3
    4.1292    3.9261   22.5658 C      0  0  0         999     4
    5.0634    4.6889   22.4971 O      0  0  0           3  1628
    4.3514    2.4936   22.9397 C      0  2  0         999     6
    5.7423    2.0538   22.4470 C      0  0  0         999     7
    6.2401    0.7317   23.0650 C      0  0  0         999     8
    6.0655    0.7207   24.5236 N      0  0  0         999     9
    7.0944    0.4704   25.3689 C      0  0  0         999    10
    6.9063    0.4567   26.5621 O      0  0  0           1  1823
    8.4643    0.2111   24.8239 C      0  0  0         999    12
    9.5157   -0.1230   25.6953 C      0  0  0         999    13
   10.8040   -0.3661   25.1843 C      0  0  0         999    14
   11.0415   -0.2754   23.8016 C      0  0  0         999    15
    9.9893    0.0589   22.9283 C      0  0  0         999    16
   10.2412    0.1569   21.4559 C      0  0  0         999    17
    8.9829   -0.1565   20.7077 C      0  0  0         999    18
    8.7569    0.4622   19.5241 N      0  0  0         999    19
    7.5757    0.1187   18.8789 C      0  0  0         999    20
    6.6653   -0.7594   19.3376 C      0  0  0         999    21
    6.8942   -1.3934   20.5714 C      0  0  0         999    22
    8.0775   -1.0845   21.2617 C      0  0  0         999    23
    5.3749   -1.0756   18.6369 C      0  1  0         999    24
    5.1663   -2.5104   18.6546 N      0  0  0         999    25
    5.3232   -0.5781   17.1787 C      0  0  0         999    26
    6.0509    0.7594   16.9434 O      0  0  0           1  1344
    7.4655    0.8242   17.5549 C      0  0  0         999    28
    8.7009    0.3011   23.4391 C      0  0  0         999    29
    4.7084    0.9972   25.0092 C      0  0  0         999    30
    4.1803    2.3376   24.4593 C      0  0  0         999    31
    3.5877    6.2574   21.9329 H      0  0  0         999    32
    2.1984    5.7690   20.9638 H      0  0  0         999    33
    1.9849    6.1827   22.6649 H      0  0  0         999    34
    2.1276    2.4724   22.6695 H      0  0  0         999    35
    1.0699    3.8054   23.1292 H      0  0  0         999    36
    1.2795    3.3931   21.4274 H      0  0  0         999    37
    3.6048    1.8895   22.4456 H      0  0  0         999    38
    5.7186    1.9525   21.3720 H      0  0  0         999    39
    6.4499    2.8305   22.6971 H      0  0  0         999    40
    7.2864    0.6013   22.8310 H      0  0  0         999    41
    5.6805   -0.0875   22.6384 H      0  0  0         999    42
    9.3396   -0.1911   26.7281 H      0  0  0         999    43
   11.5885   -0.6154   25.8362 H      0  0  0         999    44
   12.0029   -0.4569   23.4206 H      0  0  0         999    45
   11.0099   -0.5480   21.1758 H      0  0  0         999    46
   10.5649    1.1580   21.2121 H      0  0  0         999    47
    6.2013   -2.0773   20.9648 H      0  0  0         999    48
    8.2862   -1.5414   22.1838 H      0  0  0         999    49
    4.5687   -0.6087   19.1834 H      0  0  0         999    50
    4.3097   -2.7372   18.1911 H      0  0  0         999    51
    5.9261   -2.9617   18.1868 H      0  0  0         999    52
    4.2907   -0.4738   16.8793 H      0  0  0         999    53
    5.7825   -1.3269   16.5506 H      0  0  0         999    54
    7.7478    1.8587   17.6819 H      0  0  0         999    55
    8.1568    0.3640   16.8645 H      0  0  0         999    56
    7.9158    0.5489   22.7874 H      0  0  0         999    57
    4.7170    1.0337   26.0885 H      0  0  0         999    58
    4.0513    0.2022   24.6892 H      0  0  0         999    59
    3.1333    2.4318   24.7072 H      0  0  0         999    60
    4.7174    3.1387   24.9450 H      0  0  0         999    61
  1  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2  4  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4  6  1  0
  4  5  2  0
  6  7  1  0
  6 31  1  0
  6 38  1  0
  7  8  1  0
  7 39  1  0
  7 40  1  0
  8  9  1  0
  8 41  1  0
  8 42  1  0
  9 10  1  0
  9 30  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 29  2  0
 13 14  2  0
 13 43  1  0
 14 15  1  0
 14 44  1  0
 15 16  2  0
 15 45  1  0
 16 17  1  0
 16 29  1  0
 17 18  1  0
 17 46  1  0
 17 47  1  0
 18 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 28  1  0
 21 22  1  0
 21 24  1  0
 22 23  2  0
 22 48  1  0
 23 49  1  0
 24 25  1  0
 24 26  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 26 54  1  0
 27 28  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 30 31  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
M  END
>  <Name>  (253)
LUI-IND-a1be81af-3
 
>  <G-TOT>  (253)
-40.204
 
>  <RESIDUE_1>  (253)
SER(144)A
 
>  <RESIDUE_2>  (253)
GLU(166)A
 
>  <RESIDUE_3>  (253)
GLN(189)A
 
>  <original SMILES>  (253)
CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3ccc4c(n3)COC[C@@H]4N)c2)CC1
 
>  <ref_mols>  (253)
x0072_0
 
>  <ref_pdb>  (253)
x1093_0
 
$$$$
SID-ELM-b654bfa2-8
  THINK    52020    3D                        SID-ELM-B654BFA2-8(3)
 
 39 40                        999 V2000
    7.0518    0.7620   17.5437 C      0  0  0         999     1
    6.3352   -0.4529   17.7792 N      0  0  0           1  1344
    6.4194   -1.0971   19.0530 C      0  0  0         999     3
    5.7141   -2.2926   19.2994 C      0  0  0         999     4
    5.7506   -2.9413   20.4861 N      0  0  0           1  1335
    6.5008   -2.4077   21.4797 C      0  0  0         999     6
    6.5421   -3.0513   22.6997 F      0  0  0         999     7
    7.2410   -1.2191   21.3141 C      0  0  0         999     8
    8.0209   -0.6999   22.3945 N      0  0  0         999     9
    8.7464    0.4317   22.2238 C      0  0  0         999    10
    8.7344    1.0020   21.1589 O      0  0  0           1  1621
    9.5628    0.9752   23.3548 C      0  0  0         999    12
   10.9533    0.3545   23.3276 C      0  0  0         999    13
   11.6343    0.6950   22.0085 C      0  0  0         999    14
   13.0405    0.1109   21.9823 C      0  0  0         999    15
   13.8646    0.6857   23.1268 C      0  0  0         999    16
   13.2128    0.3451   24.4604 C      0  0  0         999    17
   11.8087    0.9323   24.5188 C      0  0  0         999    18
    7.2070   -0.5488   20.0805 C      0  0  0         999    19
    6.8705    1.1010   16.5344 H      0  0  0         999    20
    8.1089    0.5868   17.6787 H      0  0  0         999    21
    6.7201    1.5165   18.2417 H      0  0  0         999    22
    5.7921   -0.8399   17.0748 H      0  0  0         999    23
    5.1328   -2.6989   18.5251 H      0  0  0         999    24
    8.0305   -1.1578   23.2496 H      0  0  0         999    25
    9.6465    2.0472   23.2538 H      0  0  0         999    26
    9.0814    0.7386   24.2922 H      0  0  0         999    27
   10.8728   -0.7179   23.4269 H      0  0  0         999    28
   11.0600    0.2826   21.1921 H      0  0  0         999    29
   11.6902    1.7682   21.9008 H      0  0  0         999    30
   13.5128    0.3562   21.0426 H      0  0  0         999    31
   12.9843   -0.9627   22.0854 H      0  0  0         999    32
   14.8596    0.2668   23.0973 H      0  0  0         999    33
   13.9246    1.7588   23.0212 H      0  0  0         999    34
   13.8062    0.7553   25.2642 H      0  0  0         999    35
   13.1569   -0.7280   24.5680 H      0  0  0         999    36
   11.3458    0.6636   25.4568 H      0  0  0         999    37
   11.8627    2.0078   24.4370 H      0  0  0         999    38
    7.7532    0.3352   19.9301 H      0  0  0         999    39
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  3 19  2  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  8  2  0
  6  7  1  0
  8 19  1  0
  8  9  1  0
  9 10  1  0
  9 25  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 26  1  0
 12 27  1  0
 13 14  1  0
 13 18  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END
>  <Name>  (254)
SID-ELM-b654bfa2-8
 
>  <G-TOT>  (254)
-40.122
 
>  <RESIDUE_1>  (254)
GLY(143)A
 
>  <RESIDUE_2>  (254)
SER(144)A
 
>  <RESIDUE_3>  (254)
GLU(166)A
 
>  <original SMILES>  (254)
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (254)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (254)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-12
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-12(53)
 
 63 64                        999 V2000
    7.9412   -3.5550   26.7287 C      0  0  0         999     1
    7.5516   -3.2748   25.4809 C      0  0  0         999     2
    7.4590   -1.8512   25.0274 C      0  0  0         999     3
    7.7147   -0.9547   25.7958 O      0  0  0         999  1621
    7.0889   -1.5679   23.7551 N      0  0  0         999     5
    6.7729   -2.6331   22.8549 C      0  0  0         999     6
    6.4100   -2.5239   21.5101 N      0  0  0         999     7
    6.1619   -3.7049   20.9416 N      0  0  0           1  1335
    6.3743   -4.6349   21.9033 C      0  0  0         999     9
    6.7625   -3.9991   23.1348 C      0  0  0         999    10
    6.2267   -6.1124   21.7126 C      0  0  0         999    11
    5.8034   -6.3930   20.2767 C      0  0  0         999    12
    5.1646   -6.6427   22.6666 C      0  0  0         999    13
    7.5562   -6.7991   21.9962 C      0  0  0         999    14
    6.3147   -1.2772   20.8161 C      0  0  0         999    15
    5.2555   -1.3850   19.7271 C      0  0  0         999    16
    7.0146   -0.2095   23.3145 C      0  2  0         999    17
    6.6622    0.6756   24.4692 C      0  0  0         999    18
    7.0160    0.3694   25.5829 O      0  0  0           1  1823
    5.9519    1.8116   24.2667 N      0  0  0         999    20
    5.6184    2.6532   25.3737 C      0  0  0         999    21
    4.8239    3.8558   24.8819 C      0  0  0         999    22
    4.7791    1.8666   26.3720 C      0  0  0         999    23
    6.8961    3.1314   26.0506 C      0  0  0         999    24
    8.3402    0.2054   22.7566 C      0  0  0         999    25
    9.5246   -0.3699   23.2451 C      0  0  0         999    26
   10.7438    0.0595   22.6921 C      0  0  0         999    27
   10.7241    1.0314   21.6712 C      0  0  0         999    28
    9.5831    1.5822   21.1968 N      0  0  0           1  1621
    8.4089    1.1766   21.7366 C      0  0  0         999    30
    8.0060   -4.5536   27.0467 H      0  0  0         999    31
    8.1823   -2.7766   27.3907 H      0  0  0         999    32
    7.3104   -4.0534   24.8188 H      0  0  0         999    33
    6.9892   -4.4643   24.0485 H      0  0  0         999    34
    5.6931   -7.4566   20.1252 H      0  0  0         999    35
    4.8612   -5.9035   20.0789 H      0  0  0         999    36
    6.5542   -6.0109   19.6008 H      0  0  0         999    37
    5.0504   -7.7087   22.5366 H      0  0  0         999    38
    4.2233   -6.1542   22.4620 H      0  0  0         999    39
    5.4617   -6.4358   23.6840 H      0  0  0         999    40
    7.4571   -7.8660   21.8605 H      0  0  0         999    41
    8.3067   -6.4201   21.3184 H      0  0  0         999    42
    7.8555   -6.5937   23.0133 H      0  0  0         999    43
    6.0365   -0.4993   21.5119 H      0  0  0         999    44
    7.2687   -1.0383   20.3698 H      0  0  0         999    45
    5.1751   -0.4482   19.1961 H      0  0  0         999    46
    4.3032   -1.6251   20.1763 H      0  0  0         999    47
    5.5319   -2.1666   19.0348 H      0  0  0         999    48
    6.2581   -0.1205   22.5489 H      0  0  0         999    49
    5.6697    2.0540   23.3708 H      0  0  0         999    50
    5.4105    4.4211   24.1728 H      0  0  0         999    51
    4.5722    4.4865   25.7218 H      0  0  0         999    52
    3.9167    3.5152   24.4053 H      0  0  0         999    53
    5.3337    1.0107   26.7273 H      0  0  0         999    54
    4.5277    2.5025   27.2079 H      0  0  0         999    55
    3.8720    1.5312   25.8915 H      0  0  0         999    56
    7.4665    2.2848   26.4029 H      0  0  0         999    57
    6.6423    3.7656   26.8872 H      0  0  0         999    58
    7.4880    3.6925   25.3425 H      0  0  0         999    59
    9.5001   -1.0987   24.0006 H      0  0  0         999    60
   11.6539   -0.3372   23.0341 H      0  0  0         999    61
   11.6385    1.3426   21.2594 H      0  0  0         999    62
    7.5163    1.6013   21.3824 H      0  0  0         999    63
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6 10  2  0
  6  7  1  0
  7 15  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 34  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 16  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 18  1  0
 17 25  1  0
 17 49  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 50  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 27 61  1  0
 28 29  2  0
 28 62  1  0
 29 30  1  0
 30 63  1  0
M  END
>  <Name>  (255)
ERI-UCB-fbdd3ea1-12
 
>  <G-TOT>  (255)
-40.109
 
>  <RESIDUE_1>  (255)
GLY(143)A
 
>  <RESIDUE_2>  (255)
GLU(166)A
 
>  <RESIDUE_3>  (255)
GLN(189)A
 
>  <original SMILES>  (255)
C=CC(=O)N(c1cc(C(C)(C)C)nn1CC)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (255)
x0072_0
 
>  <ref_pdb>  (255)
x1093_0
 
$$$$
RAF-POL-b61b4b25-7
  THINK    52020    3D                        RAF-POL-B61B4B25-7(1)
 
 31 34                        999 V2000
    9.0397    1.5031   21.1190 O      0  0  0           1  1621
    8.3996    0.4786   21.1180 C      0  0  0         999     2
    8.3777   -0.3076   22.2213 N      0  0  0         999     3
    9.1158    0.0848   23.3815 C      0  0  0         999     4
   10.5270   -0.4844   23.3180 C      0  1  0         999     5
   11.3494   -0.0836   24.5392 C      0  0  0         999     6
   11.5735    0.6207   23.2046 C      0  0  0         999     7
   11.6811    2.0441   22.6656 C      0  0  0         999     8
   12.7366    1.0068   22.2952 C      0  0  0         999     9
    7.6307    0.0776   19.8977 C      0  0  0         999    10
    7.6497    0.8705   18.7368 C      0  0  0         999    11
    6.9193    0.4444   17.6088 C      0  0  0         999    12
    6.1891   -0.6943   17.5879 N      0  0  0           1  1344
    6.1620   -1.4531   18.7097 C      0  0  0         999    14
    5.4803   -2.6557   18.9150 N      0  0  0         999    15
    5.7433   -3.0727   20.2200 N      0  0  0           1  1335
    6.6128   -2.0954   20.8167 N      0  0  0         999    17
    6.8622   -1.1051   19.8674 C      0  0  0         999    18
    7.8648   -1.1309   22.2242 H      0  0  0         999    19
    8.6188   -0.2877   24.2651 H      0  0  0         999    20
    9.1660    1.1627   23.4264 H      0  0  0         999    21
   10.7002   -1.4389   22.8435 H      0  0  0         999    22
   12.1296   -0.8012   24.7457 H      0  0  0         999    23
   10.8781    0.4465   25.3536 H      0  0  0         999    24
   10.9897    2.2149   21.8537 H      0  0  0         999    25
   11.9350    2.8536   23.3340 H      0  0  0         999    26
   12.5950    0.6372   21.2904 H      0  0  0         999    27
   13.7336    1.0860   22.7028 H      0  0  0         999    28
    8.1987    1.7651   18.7105 H      0  0  0         999    29
    6.9433    1.0390   16.7437 H      0  0  0         999    30
    4.9247   -3.1170   18.2673 H      0  0  0         999    31
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 20  1  0
  4 21  1  0
  5  6  1  0
  5  7  1  0
  5 22  1  0
  6  7  1  0
  6 23  1  0
  6 24  1  0
  7  8  1  0
  7  9  1  0
  8  9  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 11  1  0
 10 18  2  0
 11 12  2  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 14 18  1  0
 14 15  1  0
 15 16  1  0
 15 31  1  0
 16 17  2  0
 17 18  1  0
M  END
>  <Name>  (256)
RAF-POL-b61b4b25-7
 
>  <G-TOT>  (256)
-40.108
 
>  <RESIDUE_1>  (256)
GLY(143)A
 
>  <RESIDUE_2>  (256)
SER(144)A
 
>  <RESIDUE_3>  (256)
GLU(166)A
 
>  <original SMILES>  (256)
O=C(NC[C@@H]1CC12CC2)c1ccnc2[nH]nnc12
 
>  <ref_mols>  (256)
x0967_0
 
>  <ref_pdb>  (256)
x1093_0
 
$$$$
MED-UNK-28939ac5-12
  THINK    52020    3D                        MED-UNK-28939AC5-12(1)
 
 41 44                        999 V2000
    6.1616   -4.8397   21.0389 N      0  0  0           1  1309
    6.6807   -5.5361   22.0789 C      0  0  0         999     2
    6.1343   -6.5387   22.4731 O      0  0  0         999     3
    7.9365   -5.0538   22.7356 C      0  1  0         999     4
    8.7247   -6.2575   23.2925 C      0  0  0         999     5
    9.1206   -5.9313   24.7481 C      0  1  0         999     6
    8.6137   -6.9232   25.6077 O      0  0  0           1   331
    8.4935   -4.5670   25.1064 C      0  0  0         999     8
    7.5800   -4.1541   23.9361 C      0  2  0         999     9
    7.8339   -2.7218   23.5826 C      0  0  0         999    10
    6.8885   -1.8728   23.0585 C      0  0  0         999    11
    7.5104   -0.3379   22.7800 S      0  0  0         999    12
    9.0417   -0.7398   23.3391 C      0  0  0         999    13
   10.1941    0.2145   23.3857 C      0  0  0         999    14
   11.4433   -0.2152   23.8670 C      0  0  0         999    15
   12.5271    0.6810   23.9122 C      0  0  0         999    16
   12.3624    2.0075   23.4763 C      0  0  0         999    17
   11.1120    2.4386   22.9943 C      0  0  0         999    18
   10.6569    3.6663   22.5072 N      0  0  0           1  1822
    9.3107    3.5605   22.1471 C      0  0  0         999    20
    8.9032    2.2537   22.4157 C      0  0  0         999    21
   10.0384    1.5502   22.9485 C      0  0  0         999    22
    9.1104   -2.0507   23.7491 C      0  0  0         999    23
    5.3482   -5.1458   20.6081 H      0  0  0         999    24
    6.6033   -4.0352   20.7252 H      0  0  0         999    25
    8.5416   -4.5075   22.0272 H      0  0  0         999    26
    9.6156   -6.4105   22.7015 H      0  0  0         999    27
    8.1091   -7.1445   23.2678 H      0  0  0         999    28
   10.1957   -5.8792   24.8365 H      0  0  0         999    29
    8.8763   -6.6918   26.5017 H      0  0  0         999    30
    7.9056   -4.6645   26.0071 H      0  0  0         999    31
    9.2691   -3.8290   25.2487 H      0  0  0         999    32
    6.5437   -4.2913   24.2079 H      0  0  0         999    33
    5.8963   -2.1507   22.8565 H      0  0  0         999    34
   11.5676   -1.2056   24.1928 H      0  0  0         999    35
   13.4595    0.3589   24.2718 H      0  0  0         999    36
   13.1714    2.6760   23.5102 H      0  0  0         999    37
   11.1939    4.4704   22.4305 H      0  0  0         999    38
    8.7139    4.3261   21.7469 H      0  0  0         999    39
    7.9440    1.8568   22.2578 H      0  0  0         999    40
    9.9745   -2.5073   24.1330 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  6 29  1  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 23  2  0
 14 15  1  0
 14 22  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 22  1  0
 18 19  1  0
 19 20  1  0
 19 38  1  0
 20 21  2  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 23 41  1  0
M  END
>  <Name>  (257)
MED-UNK-28939ac5-12
 
>  <G-TOT>  (257)
-40.107
 
>  <RESIDUE_1>  (257)
CYS(44)A
 
>  <RESIDUE_2>  (257)
ASN(142)A
 
>  <RESIDUE_3>  (257)
GLN(189)A
 
>  <original SMILES>  (257)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1
 
>  <ref_mols>  (257)
x0874_0
 
>  <ref_pdb>  (257)
x1093_0
 
$$$$
JOH-MEM-5e386bbd-2
  THINK    52020    3D                        JOH-MEM-5E386BBD-2(18)
 
 36 37                        999 V2000
    5.7606    1.6115   16.4191 C      0  0  0         999     1
    6.2978    0.3832   16.8461 O      0  0  0           1  1344
    6.5344    0.4951   18.2285 C      0  0  0         999     3
    6.2244    1.6902   18.9010 C      0  0  0         999     4
    6.4618    1.8029   20.2833 C      0  0  0         999     5
    7.0094    0.7204   20.9940 C      0  0  0         999     6
    7.3347    0.6484   22.4698 N      0  0  0         999   331
    7.9068   -0.7805   22.6728 C      0  0  0         999     8
    7.8850   -1.4674   21.2806 C      0  1  0         999     9
    6.9723   -2.6860   21.3214 C      0  0  0         999    10
    7.4773   -3.6805   22.3583 C      0  0  0         999    11
    6.6176   -4.8225   22.3999 N      0  0  0           1  1309
    6.8714   -5.8796   21.5911 C      0  0  0         999    13
    7.8184   -5.8532   20.8416 O      0  0  0           1   312
    5.9780   -7.0804   21.6262 C      0  0  0         999    15
    9.1846   -1.8294   20.8813 O      0  0  0         999    16
    7.3073   -0.4267   20.3495 C      0  0  0         999    17
    7.0819   -0.5895   18.9395 C      0  0  0         999    18
    5.5600    1.5775   15.3584 H      0  0  0         999    19
    4.8411    1.8047   16.9515 H      0  0  0         999    20
    6.4668    2.4023   16.6249 H      0  0  0         999    21
    5.8154    2.4993   18.3713 H      0  0  0         999    22
    6.2298    2.6959   20.7843 H      0  0  0         999    23
    7.2130    1.3399   23.1391 H      0  0  0         999    24
    8.9240   -0.7169   23.0303 H      0  0  0         999    25
    7.2972   -1.3326   23.3728 H      0  0  0         999    26
    5.9712   -2.3750   21.5812 H      0  0  0         999    27
    6.9601   -3.1569   20.3495 H      0  0  0         999    28
    7.4929   -3.2085   23.3295 H      0  0  0         999    29
    8.4770   -3.9943   22.0965 H      0  0  0         999    30
    5.8580   -4.8403   23.0030 H      0  0  0         999    31
    6.3316   -7.8171   20.9200 H      0  0  0         999    32
    4.9722   -6.7868   21.3649 H      0  0  0         999    33
    5.9827   -7.5034   22.6199 H      0  0  0         999    34
    9.1155   -2.2474   20.0198 H      0  0  0         999    35
    7.3184   -1.4902   18.4543 H      0  0  0         999    36
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 23  1  0
  6 17  2  0
  6  7  1  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  8 25  1  0
  8 26  1  0
  9 10  1  0
  9 16  1  0
  9 17  1  0
 10 11  1  0
 10 27  1  0
 10 28  1  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 15  1  0
 13 14  2  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 18  1  0
 18 36  1  0
M  END
>  <Name>  (258)
JOH-MEM-5e386bbd-2
 
>  <G-TOT>  (258)
-40.102
 
>  <RESIDUE_1>  (258)
HIS(41)A
 
>  <RESIDUE_2>  (258)
ASN(142)A
 
>  <RESIDUE_3>  (258)
SER(144)A
 
>  <original SMILES>  (258)
COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2
 
>  <ref_mols>  (258)
x0104_0
 
>  <ref_pdb>  (258)
x1093_0
 
$$$$
NIC-BIO-ec630548-2
  THINK    52020    3D                        NIC-BIO-EC630548-2(1)
 
 40 42                        999 V2000
    6.3665    1.8680   16.3479 C      0  0  0         999     1
    6.7290    0.5555   16.8462 N      0  0  0           1  1344
    5.5034   -0.2324   17.0424 C      0  0  0         999     3
    5.8004   -1.5902   17.7150 C      0  0  0         999     4
    6.6788   -1.4163   18.8784 N      0  0  0         999     5
    6.3654   -1.9161   20.0983 C      0  0  0         999     6
    5.3352   -2.5272   20.2543 O      0  0  0         999     7
    7.2963   -1.7108   21.2525 C      0  0  0         999     8
    7.1776   -2.8588   22.2058 C      0  0  0         999     9
    6.8463   -4.1713   21.8715 C      0  0  0         999    10
    6.8422   -4.9134   23.0551 N      0  0  0           1  1309
    7.1751   -4.0861   24.1311 C      0  0  0         999    12
    7.2871   -4.3925   25.4441 N      0  0  0         999    13
    7.6162   -3.3983   26.3033 C      0  0  0         999    14
    7.8510   -2.0754   25.8757 C      0  0  0         999    15
    7.7397   -1.7589   24.5121 C      0  0  0         999    16
    7.3874   -2.7887   23.6222 C      0  0  0         999    17
    7.9177   -0.6672   18.6375 C      0  1  0         999    18
    8.6450   -0.4804   19.9325 C      0  0  0         999    19
    8.4237    0.4999   20.6027 O      0  0  0           1  1621
    9.5792   -1.4392   20.3656 O      0  0  0         999    21
    7.5857    0.7177   18.0305 C      0  0  0         999    22
    7.2546    2.4639   16.1967 H      0  0  0         999    23
    5.8420    1.7626   15.4097 H      0  0  0         999    24
    5.7240    2.3582   17.0643 H      0  0  0         999    25
    5.0345   -0.4050   16.0850 H      0  0  0         999    26
    4.8244    0.3271   17.6687 H      0  0  0         999    27
    4.8722   -2.0414   18.0330 H      0  0  0         999    28
    6.2836   -2.2405   17.0009 H      0  0  0         999    29
    7.0394   -0.7937   21.7617 H      0  0  0         999    30
    8.3115   -1.6483   20.8892 H      0  0  0         999    31
    6.6383   -4.5345   20.9085 H      0  0  0         999    32
    6.6392   -5.8597   23.1202 H      0  0  0         999    33
    7.6995   -3.6212   27.3260 H      0  0  0         999    34
    8.1073   -1.3323   26.5719 H      0  0  0         999    35
    7.9145   -0.7825   24.1675 H      0  0  0         999    36
    8.5429   -1.2191   17.9512 H      0  0  0         999    37
    9.9266   -1.1332   21.2066 H      0  0  0         999    38
    8.5023    1.2122   17.7444 H      0  0  0         999    39
    7.0700    1.3168   18.7663 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 18  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 30  1  0
  8 31  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 12 17  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 34  1  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 18 19  1  0
 18 22  1  0
 18 37  1  0
 19 20  2  0
 19 21  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
M  END
>  <Name>  (259)
NIC-BIO-ec630548-2
 
>  <G-TOT>  (259)
-40.101
 
>  <RESIDUE_1>  (259)
ASN(142)A
 
>  <RESIDUE_2>  (259)
SER(144)A
 
>  <RESIDUE_3>  (259)
GLU(166)A
 
>  <original SMILES>  (259)
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1
 
>  <ref_mols>  (259)
x1093_0
 
>  <ref_pdb>  (259)
x1093_0
 
$$$$
JOR-UNI-2fc98d0b-6
  THINK    52020    3D                        JOR-UNI-2FC98D0B-6(12)
 
 46 48                        999 V2000
    9.3799    1.0546   20.3921 O      0  0  0           1  1621
    9.0074    0.0114   20.8740 C      0  0  0         999     2
    8.0341   -0.7074   20.2642 N      0  0  0         999     3
    7.4351   -0.2222   19.0598 C      0  0  0         999     4
    7.8340    1.0108   18.5184 C      0  0  0         999     5
    7.2091    1.4456   17.3364 C      0  0  0         999     6
    6.2265    0.6264   16.7441 C      0  0  0         999     7
    5.8455   -0.5636   17.2626 N      0  0  0           1  1344
    6.4397   -0.9782   18.4073 C      0  0  0         999     9
    9.5630   -0.4399   22.0246 N      0  0  0         999    10
    9.1243   -1.6764   22.5934 C      0  0  0         999    11
    9.2326   -1.6085   24.1111 C      0  0  0         999    12
    8.3986   -0.5373   24.6203 N      0  0  0         999  1823
    6.9481   -0.7981   24.2357 C      0  0  0         999    14
    6.0552    0.3013   24.7956 C      0  0  0         999    15
    6.1648    0.3386   26.3142 O      0  0  0           1  1823
    7.6050    0.6141   26.7258 C      0  0  0         999    17
    8.5181   -0.4812   26.1911 C      0  0  0         999    18
   10.5880    0.3202   22.6699 C      0  0  0         999    19
   11.1646   -0.1484   23.8634 C      0  0  0         999    20
   12.1726    0.5991   24.4999 C      0  0  0         999    21
   12.6045    1.8157   23.9433 C      0  0  0         999    22
   12.0278    2.2858   22.7484 C      0  0  0         999    23
   12.5736    3.8293   22.0419 Cl     0  0  0         999    24
   11.0205    1.5380   22.1113 C      0  0  0         999    25
    7.7437   -1.5511   20.6446 H      0  0  0         999    26
    8.5766    1.5903   18.9823 H      0  0  0         999    27
    7.4699    2.3654   16.9021 H      0  0  0         999    28
    5.7687    0.9555   15.8583 H      0  0  0         999    29
    6.1481   -1.8968   18.8240 H      0  0  0         999    30
    8.0962   -1.8548   22.3150 H      0  0  0         999    31
    9.7421   -2.4818   22.2243 H      0  0  0         999    32
   10.2601   -1.4255   24.3890 H      0  0  0         999    33
    8.9087   -2.5473   24.5356 H      0  0  0         999    34
    6.8609   -0.8170   23.1594 H      0  0  0         999    35
    6.6371   -1.7513   24.6371 H      0  0  0         999    36
    5.0303    0.1077   24.5151 H      0  0  0         999    37
    6.3634    1.2539   24.3907 H      0  0  0         999    38
    7.6706    0.6406   27.8035 H      0  0  0         999    39
    7.9160    1.5674   26.3246 H      0  0  0         999    40
    9.5396   -0.2633   26.4660 H      0  0  0         999    41
    8.2259   -1.4326   26.6103 H      0  0  0         999    42
   10.8429   -1.0569   24.2801 H      0  0  0         999    43
   12.6024    0.2480   25.3913 H      0  0  0         999    44
   13.3567    2.3733   24.4186 H      0  0  0         999    45
   10.5914    1.8880   21.2192 H      0  0  0         999    46
  1  2  2  0
  2  3  1  0
  2 10  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 19  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 18  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 17  1  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 25  1  0
 23 24  1  0
 25 46  1  0
M  END
>  <Name>  (260)
JOR-UNI-2fc98d0b-6
 
>  <G-TOT>  (260)
-40.094
 
>  <RESIDUE_1>  (260)
SER(144)A
 
>  <RESIDUE_2>  (260)
GLU(166)A
 
>  <RESIDUE_3>  (260)
GLN(189)A
 
>  <original SMILES>  (260)
O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1
 
>  <ref_mols>  (260)
x0387_0,x0434_0,x0991_0
 
>  <ref_pdb>  (260)
x1093_0
 
$$$$
PET-SGC-05cff2e1-1
  THINK    52020    3D                        PET-SGC-05CFF2E1-1(13)
 
 48 50                        999 V2000
   10.9031    6.0950   24.1444 C      0  0  0         999     1
   11.8858    5.4451   23.2207 C      0  0  0         999     2
   13.1997    5.9313   23.1028 C      0  0  0         999     3
   14.0922    5.2776   22.2288 C      0  0  0         999     4
   13.7444    4.2017   21.4860 N      0  0  0         999     5
   12.4755    3.7394   21.5913 C      0  0  0         999     6
   11.5229    4.3313   22.4460 C      0  0  0         999     7
   10.1968    3.8015   22.5232 N      0  0  0           1  1822
    9.8484    2.7343   21.7645 C      0  0  0         999     9
   10.6579    2.2304   21.0229 O      0  0  0         999    10
    8.4603    2.1797   21.8454 C      0  0  0         999    11
    8.4904    0.6814   21.5740 C      0  0  0         999    12
    9.2781    0.0201   22.5677 N      0  0  0         999    13
   10.5030    0.6665   23.2461 C      0  0  0         999    14
   10.6569    0.3134   24.7378 C      0  0  0         999    15
   10.5181   -1.1905   25.0469 C      0  0  0         999    16
    9.5126   -1.8948   24.1815 C      0  0  0         999    17
    9.1528   -3.1924   24.5862 C      0  0  0         999    18
    8.2514   -3.9470   23.8130 C      0  0  0         999    19
    7.7093   -3.4047   22.6347 C      0  0  0         999    20
    6.5465   -4.3786   21.6376 S      0  0  0         999    21
    5.6604   -5.3415   22.6312 N      0  0  0           1  1309
    5.6685   -3.4900   20.9414 O      0  0  0         999  1335
    7.2672   -5.1822   20.6995 O      0  0  0           1   312
    8.0689   -2.1056   22.2285 C      0  0  0         999    25
    8.9695   -1.3506   23.0023 C      0  0  0         999    26
    9.9574    5.5762   24.0901 H      0  0  0         999    27
   10.7642    7.1257   23.8527 H      0  0  0         999    28
   11.2787    6.0544   25.1562 H      0  0  0         999    29
   13.5111    6.7673   23.6564 H      0  0  0         999    30
   15.0733    5.6432   22.1506 H      0  0  0         999    31
   12.1905    2.9092   21.0151 H      0  0  0         999    32
    9.5468    4.2062   23.1188 H      0  0  0         999    33
    8.0601    2.3574   22.8327 H      0  0  0         999    34
    7.8351    2.6658   21.1110 H      0  0  0         999    35
    8.9198    0.5025   20.5993 H      0  0  0         999    36
    7.4830    0.2926   21.5984 H      0  0  0         999    37
   10.4360    1.7395   23.1440 H      0  0  0         999    38
   11.3901    0.3335   22.7278 H      0  0  0         999    39
   11.6217    0.6554   25.0824 H      0  0  0         999    40
    9.8945    0.8428   25.2900 H      0  0  0         999    41
   10.2382   -1.3129   26.0829 H      0  0  0         999    42
   11.4803   -1.6578   24.8981 H      0  0  0         999    43
    9.5571   -3.5985   25.4660 H      0  0  0         999    44
    7.9836   -4.9159   24.1164 H      0  0  0         999    45
    5.0147   -5.8845   22.0945 H      0  0  0         999    46
    5.1558   -4.7727   23.2807 H      0  0  0         999    47
    7.6650   -1.7001   21.3483 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 30  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 36  1  0
 12 37  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 17  1  0
 16 42  1  0
 16 43  1  0
 17 18  1  0
 17 26  2  0
 18 19  2  0
 18 44  1  0
 19 20  1  0
 19 45  1  0
 20 25  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 46  1  0
 22 47  1  0
 25 26  1  0
 25 48  1  0
M  END
>  <Name>  (261)
PET-SGC-05cff2e1-1
 
>  <G-TOT>  (261)
-40.07
 
>  <RESIDUE_1>  (261)
HIS(41)A
 
>  <RESIDUE_2>  (261)
ASN(142)A
 
>  <RESIDUE_3>  (261)
GLN(189)A
 
>  <original SMILES>  (261)
Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (261)
x0107_0,x0195_0
 
>  <ref_pdb>  (261)
x1093_0
 
$$$$
CHR-SOS-59746812-4
  THINK    52020    3D                        CHR-SOS-59746812-4(2)
 
 46 48                        999 V2000
    7.5552   -0.1755   28.9220 C      0  0  0         999     1
    7.5768   -0.0285   27.4324 C      0  0  0         999     2
    7.1105    1.0478   26.8176 N      0  0  0           1  1823
    7.2652    0.8969   25.4304 C      0  0  0         999     4
    7.8461   -0.2968   25.0607 C      0  0  0         999     5
    8.1250   -0.7100   23.6492 C      0  0  0         999     6
    9.5164   -0.2343   23.2527 C      0  0  0         999     7
    9.8071   -0.6486   21.8163 C      0  0  0         999     8
    8.7984   -0.0388   20.8934 C      0  0  0         999     9
    8.2979    1.0237   21.1764 O      0  0  0           1  1621
    8.4493   -0.6740   19.7487 N      0  0  0         999    11
    7.4852   -0.0870   18.8707 C      0  0  0         999    12
    6.9174    1.1606   19.1763 C      0  0  0         999    13
    5.9693    1.6907   18.2837 C      0  0  0         999    14
    5.6417    0.9590   17.1240 C      0  0  0         999    15
    6.1921   -0.2405   16.8267 N      0  0  0           1  1344
    7.0978   -0.7566   17.6918 C      0  0  0         999    17
    9.5858    1.2826   23.3702 C      0  0  0         999    18
   10.9836    1.7694   23.0114 C      0  0  0         999    19
   12.0079    1.1532   23.9552 C      0  0  0         999    20
   11.9700   -0.3653   23.8454 C      0  0  0         999    21
   10.5851   -0.8799   24.2150 C      0  0  0         999    22
    8.1963   -1.2209   26.4148 S      0  0  0         999    23
    7.9842   -1.1280   29.1960 H      0  0  0         999    24
    8.1323    0.6201   29.3695 H      0  0  0         999    25
    6.5357   -0.1241   29.2748 H      0  0  0         999    26
    6.9656    1.6270   24.7377 H      0  0  0         999    27
    8.0783   -1.7863   23.5741 H      0  0  0         999    28
    7.3907   -0.2691   22.9913 H      0  0  0         999    29
   10.7953   -0.3121   21.5395 H      0  0  0         999    30
    9.7601   -1.7247   21.7374 H      0  0  0         999    31
    8.8532   -1.5270   19.5247 H      0  0  0         999    32
    7.1927    1.6818   20.0452 H      0  0  0         999    33
    5.5128    2.6161   18.4776 H      0  0  0         999    34
    4.9371    1.3644   16.4594 H      0  0  0         999    35
    7.5274   -1.6902   17.4765 H      0  0  0         999    36
    8.8680    1.7271   22.6967 H      0  0  0         999    37
    9.3542    1.5743   24.3839 H      0  0  0         999    38
   11.0207    2.8454   23.0958 H      0  0  0         999    39
   11.2134    1.4816   21.9962 H      0  0  0         999    40
   12.9942    1.5067   23.6933 H      0  0  0         999    41
   11.7807    1.4447   24.9700 H      0  0  0         999    42
   12.7012   -0.7912   24.5166 H      0  0  0         999    43
   12.2017   -0.6570   22.8317 H      0  0  0         999    44
   10.5611   -1.9544   24.1092 H      0  0  0         999    45
   10.3604   -0.6119   25.2368 H      0  0  0         999    46
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  1  0
  7 18  1  0
  7 22  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 37  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END
>  <Name>  (262)
CHR-SOS-59746812-4
 
>  <G-TOT>  (262)
-39.973
 
>  <RESIDUE_1>  (262)
SER(144)A
 
>  <RESIDUE_2>  (262)
GLU(166)A
 
>  <RESIDUE_3>  (262)
GLN(189)A
 
>  <original SMILES>  (262)
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1
 
>  <ref_mols>  (262)
x0678_0,x0946_0
 
>  <ref_pdb>  (262)
x1093_0
 
$$$$
CHR-SOS-e960e883-4
  THINK    52020    3D                        CHR-SOS-E960E883-4(30)
 
 52 54                        999 V2000
   11.7388    5.7384   24.5660 C      0  0  0         999     1
   12.3739    5.5541   23.2230 C      0  0  0         999     2
   13.3869    6.4206   22.7761 C      0  0  0         999     3
   13.9632    6.1986   21.5087 C      0  0  0         999     4
   13.5835    5.1904   20.6903 N      0  0  0         999     5
   12.6001    4.3617   21.1161 C      0  0  0         999     6
   11.9760    4.5105   22.3717 C      0  0  0         999     7
   10.9451    3.6054   22.7753 N      0  0  0           1  1822
   10.5636    2.6012   21.9493 C      0  0  0         999     9
   11.0945    2.4705   20.8721 O      0  0  0         999  1823
    9.4845    1.6536   22.3718 C      0  0  0         999    11
   10.0967    0.4889   23.1388 C      0  0  0         999    12
    9.0127   -0.4399   23.5895 C      0  0  0         999    13
    8.3839   -0.2367   24.8306 C      0  0  0         999    14
    7.3657   -1.1096   25.2557 C      0  0  0         999    15
    6.9753   -2.1864   24.4403 C      0  0  0         999    16
    7.6043   -2.3906   23.1976 C      0  0  0         999    17
    7.1025   -3.7810   22.1443 S      0  0  0         999    18
    6.5702   -5.0115   23.0940 N      0  0  0           1  1309
    8.2317   -4.2273   21.3889 O      0  0  0         999    20
    6.0595   -3.3663   21.2582 O      0  0  0           1  1335
    8.6220   -1.5172   22.7719 C      0  0  0         999    22
   11.0664   -0.2598   22.2338 C      0  0  0         999    23
   11.7139   -1.4060   22.9994 C      0  0  0         999    24
   12.4772   -0.8644   24.2010 C      0  0  0         999    25
   11.5259   -0.1237   25.1315 C      0  0  0         999    26
   10.8759    1.0393   24.3937 C      0  0  0         999    27
   10.9893    4.9761   24.7197 H      0  0  0         999    28
   11.2746    6.7125   24.6127 H      0  0  0         999    29
   12.4934    5.6618   25.3348 H      0  0  0         999    30
   13.7089    7.2198   23.3761 H      0  0  0         999    31
   14.7231    6.8465   21.1845 H      0  0  0         999    32
   12.2912    3.5794   20.4877 H      0  0  0         999    33
   10.5188    3.7102   23.6402 H      0  0  0         999    34
    8.7812    2.1713   23.0072 H      0  0  0         999    35
    8.9720    1.2792   21.4979 H      0  0  0         999    36
    8.6745    0.5671   25.4405 H      0  0  0         999    37
    6.8968   -0.9566   26.1828 H      0  0  0         999    38
    6.2154   -2.8375   24.7579 H      0  0  0         999    39
    6.2901   -5.7853   22.5259 H      0  0  0         999    40
    7.3061   -5.2994   23.7070 H      0  0  0         999    41
    9.0899   -1.6689   21.8442 H      0  0  0         999    42
   10.5304   -0.6546   21.3835 H      0  0  0         999    43
   11.8326    0.4194   21.8903 H      0  0  0         999    44
   12.3971   -1.9308   22.3481 H      0  0  0         999    45
   10.9481   -2.0876   23.3391 H      0  0  0         999    46
   12.9337   -1.6849   24.7347 H      0  0  0         999    47
   13.2459   -0.1864   23.8610 H      0  0  0         999    48
   12.0769    0.2537   25.9803 H      0  0  0         999    49
   10.7598   -0.8029   25.4752 H      0  0  0         999    50
   10.1844    1.5420   25.0537 H      0  0  0         999    51
   11.6374    1.7337   24.0706 H      0  0  0         999    52
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 31  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  8  9  1  0
  8 34  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 23  1  0
 12 27  1  0
 13 14  1  0
 13 22  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 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END
>  <Name>  (263)
CHR-SOS-e960e883-4
 
>  <G-TOT>  (263)
-39.968
 
>  <RESIDUE_1>  (263)
ASN(142)A
 
>  <RESIDUE_2>  (263)
GLY(143)A
 
>  <RESIDUE_3>  (263)
GLN(189)A
 
>  <original SMILES>  (263)
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1
 
>  <ref_mols>  (263)
x0678_0,x0946_0
 
>  <ref_pdb>  (263)
x1093_0
 
$$$$
CHA-KIN-f512e507-1
  THINK    52020    3D                        CHA-KIN-F512E507-1(1)
 
 52 53                        999 V2000
    5.2858   -1.5912   20.1706 C      0  0  0         999     1
    5.3864   -0.1006   20.2647 C      0  0  0         999     2
    4.2834    0.7191   19.9691 C      0  0  0         999     3
    4.4235    2.1174   20.0841 C      0  0  0         999     4
    5.5772    2.7163   20.4601 N      0  0  0         999     5
    6.6437    1.9274   20.7343 C      0  0  0         999     6
    6.5856    0.5212   20.6498 C      0  0  0         999     7
    7.7396   -0.2672   20.9525 N      0  0  0         999     8
    8.8940    0.3373   21.3231 C      0  0  0         999     9
    8.9487    1.5418   21.3977 O      0  0  0           1  1621
    9.9885   -0.4091   21.6083 N      0  0  0         999    11
    9.9240   -1.8349   21.5193 C      0  0  0         999    12
    8.5084   -2.3040   21.8281 C      0  0  0         999    13
    8.4313   -3.8224   21.7359 C      0  0  0         999    14
    7.0829   -4.2693   22.0299 N      0  0  0           1  1309
    7.0003   -5.9071   21.9309 S      0  0  0         999    16
    5.4690   -6.4012   22.2655 N      0  0  0         999    17
    7.8956   -6.4793   22.8879 O      0  0  0         999    18
    7.3663   -6.3295   20.6143 O      0  0  0           1   312
   11.2076    0.2288   21.9990 C      0  0  0         999    20
   11.2341    0.3872   23.5136 C      0  0  0         999    21
   12.5440    1.0328   23.9474 C      0  0  0         999    22
   13.7196    0.1639   23.5210 C      0  0  0         999    23
   13.7256    0.0023   22.0064 C      0  0  0         999    24
   12.4313   -0.6567   21.5471 C      0  0  0         999    25
    6.2340   -2.0351   20.4352 H      0  0  0         999    26
    5.0288   -1.8712   19.1596 H      0  0  0         999    27
    4.5215   -1.9441   20.8477 H      0  0  0         999    28
    3.3700    0.2972   19.6680 H      0  0  0         999    29
    3.5934    2.7220   19.8675 H      0  0  0         999    30
    7.5467    2.3801   21.0206 H      0  0  0         999    31
    7.6954   -1.2347   20.8925 H      0  0  0         999    32
   10.1950   -2.1451   20.5204 H      0  0  0         999    33
   10.6109   -2.2703   22.2298 H      0  0  0         999    34
    7.8230   -1.8671   21.1164 H      0  0  0         999    35
    8.2368   -1.9909   22.8256 H      0  0  0         999    36
    8.7028   -4.1351   20.7383 H      0  0  0         999    37
    9.1165   -4.2596   22.4476 H      0  0  0         999    38
    6.4488   -3.8642   21.3712 H      0  0  0         999    39
    5.4107   -7.3976   22.2066 H      0  0  0         999    40
    5.2202   -6.1086   23.1890 H      0  0  0         999    41
   11.2728    1.2008   21.5322 H      0  0  0         999    42
   10.4078    1.0102   23.8230 H      0  0  0         999    43
   11.1429   -0.5843   23.9772 H      0  0  0         999    44
   12.5510    1.1422   25.0218 H      0  0  0         999    45
   12.6326    2.0062   23.4877 H      0  0  0         999    46
   14.6425    0.6299   23.8350 H      0  0  0         999    47
   13.6333   -0.8081   23.9841 H      0  0  0         999    48
   14.5644   -0.6133   21.7151 H      0  0  0         999    49
   13.8170    0.9739   21.5431 H      0  0  0         999    50
   12.4341   -0.7432   20.4707 H      0  0  0         999    51
   12.3492   -1.6388   21.9884 H      0  0  0         999    52
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 20  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 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 17 40  1  0
 17 41  1  0
 20 21  1  0
 20 25  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
M  END
>  <Name>  (264)
CHA-KIN-f512e507-1
 
>  <G-TOT>  (264)
-39.962
 
>  <RESIDUE_1>  (264)
HIS(41)A
 
>  <RESIDUE_2>  (264)
ASN(142)A
 
>  <RESIDUE_3>  (264)
GLU(166)A
 
>  <original SMILES>  (264)
Cc1ccncc1NC(=O)N(CCCNS(N)(=O)=O)C1CCCCC1
 
>  <ref_mols>  (264)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (264)
x1093_0
 
$$$$
ALP-POS-95b75b4d-9
  THINK    52020    3D                        ALP-POS-95B75B4D-9(3)
 
 32 33                        999 V2000
   11.4172   -1.9897   21.8798 C      0  0  0         999     1
   10.2422   -2.2659   22.7653 C      0  0  0         999     2
   10.3886   -2.2217   24.1629 C      0  0  0         999     3
    9.2848   -2.4821   24.9955 C      0  0  0         999     4
    8.0336   -2.7869   24.4312 C      0  0  0         999     5
    7.8860   -2.8314   23.0320 C      0  0  0         999     6
    6.5547   -3.1568   22.4299 C      0  0  0         999     7
    6.4211   -2.4744   21.1041 C      0  0  0         999     8
    5.7353   -2.9739   20.2442 O      0  0  0           1  1335
    7.0647   -1.3051   20.8705 N      0  0  0         999    10
    6.9335   -0.6578   19.6022 C      0  0  0         999    11
    6.1260   -1.2184   18.5917 C      0  0  0         999    12
    5.9707   -0.6545   17.3718 N      0  0  0           1  1344
    6.6284    0.5021   17.1173 C      0  0  0         999    14
    7.4506    1.1314   18.0744 C      0  0  0         999    15
    7.6075    0.5484   19.3424 C      0  0  0         999    16
    8.4667    1.1918   20.3859 C      0  0  0         999    17
    9.1840    1.7291   21.2572 N      0  0  0           1  1621
    8.9896   -2.5700   22.1993 C      0  0  0         999    19
   11.1185   -2.0681   20.8448 H      0  0  0         999    20
   12.1966   -2.7090   22.0835 H      0  0  0         999    21
   11.7872   -0.9937   22.0731 H      0  0  0         999    22
   11.3225   -1.9941   24.5855 H      0  0  0         999    23
    9.3955   -2.4488   26.0392 H      0  0  0         999    24
    7.2101   -2.9812   25.0529 H      0  0  0         999    25
    5.7700   -2.8162   23.0891 H      0  0  0         999    26
    6.4725   -4.2251   22.2945 H      0  0  0         999    27
    7.6144   -0.9072   21.5636 H      0  0  0         999    28
    5.6213   -2.1163   18.7955 H      0  0  0         999    29
    6.5219    0.9466   16.1720 H      0  0  0         999    30
    7.9419    2.0294   17.8408 H      0  0  0         999    31
    8.8790   -2.6017   21.1556 H      0  0  0         999    32
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  3 23  1  0
  4  5  1  0
  4 24  1  0
  5  6  2  0
  5 25  1  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  7 26  1  0
  7 27  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 14 15  2  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 16 17  1  0
 17 18  3  0
 19 32  1  0
M  END
>  <Name>  (265)
ALP-POS-95b75b4d-9
 
>  <G-TOT>  (265)
-39.955
 
>  <RESIDUE_1>  (265)
GLY(143)A
 
>  <RESIDUE_2>  (265)
SER(144)A
 
>  <RESIDUE_3>  (265)
GLU(166)A
 
>  <original SMILES>  (265)
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1
 
>  <ref_mols>  (265)
x0072_0
 
>  <ref_pdb>  (265)
x1093_0
 
$$$$
RUT-UNI-630c5802-22
  THINK    52020    3D                        RUT-UNI-630C5802-22(1)
 
 48 50                        999 V2000
    6.6587   -4.3386   23.7129 C      0  0  0         999     1
    7.1942   -4.7021   22.3341 C      0  0  0         999     2
    6.5717   -3.8668   21.3240 N      0  0  0           1  1309
    6.8601   -2.4727   21.5889 C      0  0  0         999     4
    8.3649   -2.2441   21.5629 C      0  0  0         999     5
    8.6472   -0.8668   21.8256 N      0  0  0         999     6
    8.8441   -0.4317   23.1747 C      0  0  0         999     7
   10.2969   -0.5426   23.5229 C      0  0  0         999     8
   10.9811    0.3208   24.4717 C      0  0  0         999     9
   12.3097   -0.0183   24.5859 C      0  0  0         999    10
   12.7136   -1.3173   23.5969 S      0  0  0         999    11
   11.1562   -1.4755   22.9863 C      0  0  0         999    12
    8.7246    0.0195   20.8033 C      0  0  0         999    13
    8.9609    1.1833   21.0293 O      0  0  0           1  1621
    8.5159   -0.4439   19.3949 C      0  0  0         999    15
    7.1303   -0.3459   19.0576 N      0  0  0         999    16
    6.4624   -1.1744   18.1506 N      0  0  0           1  1344
    5.1296   -0.7579   18.1119 N      0  0  0         999    18
    4.9756    0.3511   19.0086 C      0  0  0         999    19
    3.8768    1.1540   19.3648 C      0  0  0         999    20
    4.0377    2.1982   20.2955 C      0  0  0         999    21
    5.2974    2.4397   20.8715 C      0  0  0         999    22
    6.3982    1.6375   20.5154 C      0  0  0         999    23
    6.2367    0.5922   19.5850 C      0  0  0         999    24
    6.8843   -6.1652   22.0409 C      0  0  0         999    25
    6.8727   -3.3025   23.9312 H      0  0  0         999    26
    5.5888   -4.4956   23.7348 H      0  0  0         999    27
    7.1282   -4.9650   24.4573 H      0  0  0         999    28
    8.2627   -4.5521   22.3133 H      0  0  0         999    29
    5.5815   -4.0099   21.3409 H      0  0  0         999    30
    6.3903   -1.8577   20.8340 H      0  0  0         999    31
    6.4721   -2.2057   22.5623 H      0  0  0         999    32
    8.7512   -2.5100   20.5895 H      0  0  0         999    33
    8.8368   -2.8577   22.3165 H      0  0  0         999    34
    8.2664   -1.0560   23.8416 H      0  0  0         999    35
    8.5253    0.5951   23.2746 H      0  0  0         999    36
   10.5211    1.1034   25.0020 H      0  0  0         999    37
   12.9899    0.4752   25.2173 H      0  0  0         999    38
   10.8712   -2.1993   22.2787 H      0  0  0         999    39
    9.0936    0.1750   18.7240 H      0  0  0         999    40
    8.8369   -1.4727   19.3037 H      0  0  0         999    41
    2.9348    0.9744   18.9355 H      0  0  0         999    42
    3.2160    2.7960   20.5618 H      0  0  0         999    43
    5.4172    3.2196   21.5663 H      0  0  0         999    44
    7.3400    1.8184   20.9446 H      0  0  0         999    45
    7.2583   -6.4335   21.0651 H      0  0  0         999    46
    5.8139   -6.3173   22.0689 H      0  0  0         999    47
    7.3531   -6.7870   22.7894 H      0  0  0         999    48
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 25  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  3 30  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7 35  1  0
  7 36  1  0
  8  9  1  0
  8 12  2  0
  9 10  2  0
  9 37  1  0
 10 11  1  0
 10 38  1  0
 11 12  1  0
 12 39  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 24  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END
>  <Name>  (266)
RUT-UNI-630c5802-22
 
>  <G-TOT>  (266)
-39.954
 
>  <RESIDUE_1>  (266)
ASN(142)A
 
>  <RESIDUE_2>  (266)
SER(144)A
 
>  <RESIDUE_3>  (266)
GLU(166)A
 
>  <original SMILES>  (266)
CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21
 
>  <ref_mols>  (266)
x0434_0,x0678_0
 
>  <ref_pdb>  (266)
x1093_0
 
$$$$
MAK-UNK-f2409524-18
  THINK    52020    3D                        MAK-UNK-F2409524-18(7)
 
 51 52                        999 V2000
    6.5500   -3.4068   22.6308 C      0  0  0         999     1
    6.5339   -2.6235   21.3544 C      0  0  0         999     2
    6.0392   -3.0986   20.3595 O      0  0  0           1  1335
    7.0738   -1.3805   21.3149 N      0  0  0         999     4
    7.0586   -0.6321   20.0953 C      0  0  0         999     5
    6.4889   -1.1775   18.9265 C      0  0  0         999     6
    6.4531   -0.5192   17.7445 N      0  0  0           1  1344
    6.9951    0.7219   17.6900 C      0  0  0         999     8
    7.5793    1.3413   18.8136 C      0  0  0         999     9
    7.6118    0.6598   20.0424 C      0  0  0         999    10
    8.2164    1.2894   21.2584 C      0  1  0         999    11
    7.5156    0.7675   22.5069 C      0  0  0         999    12
    8.0584    2.7292   21.1832 N      0  0  0         999    13
    8.6451    3.3546   22.3531 C      0  0  0         999    14
   10.0412    3.0560   22.4175 N      0  0  0           1  1624
   10.4592    1.9510   23.0827 C      0  0  0         999    16
    9.6512    1.2308   23.6221 O      0  0  0         999    17
   11.7793    1.6526   23.1418 N      0  0  0         999    18
   12.7340    2.5048   22.5041 C      0  0  0         999    19
   12.0906    3.1681   21.2943 C      0  0  0         999    20
   13.0848    4.1074   20.6261 C      0  0  0         999    21
   13.5221    5.1859   21.6061 C      0  0  0         999    22
   14.1837    4.5481   22.8204 C      0  0  0         999    23
   13.2042    3.6153   23.5181 C      0  0  0         999    24
    7.0284   -2.8279   23.4071 H      0  0  0         999    25
    7.0977   -4.3259   22.4811 H      0  0  0         999    26
    5.5356   -3.6355   22.9259 H      0  0  0         999    27
    7.4697   -0.9984   22.1142 H      0  0  0         999    28
    6.0725   -2.1406   18.9761 H      0  0  0         999    29
    6.9805    1.2410   16.7769 H      0  0  0         999    30
    7.9865    2.3066   18.7333 H      0  0  0         999    31
    9.2674    1.0439   21.3065 H      0  0  0         999    32
    7.9473    1.2185   23.3889 H      0  0  0         999    33
    6.4646    1.0129   22.4573 H      0  0  0         999    34
    7.6312   -0.3049   22.5607 H      0  0  0         999    35
    7.0838    2.9551   21.1399 H      0  0  0         999    36
    8.1566    2.9815   23.2417 H      0  0  0         999    37
    8.5095    4.4255   22.2917 H      0  0  0         999    38
   10.6873    3.6398   21.9873 H      0  0  0         999    39
   12.0768    0.8616   23.6173 H      0  0  0         999    40
   13.5840    1.9209   22.1863 H      0  0  0         999    41
   11.7848    2.4097   20.5892 H      0  0  0         999    42
   11.2247    3.7306   21.6115 H      0  0  0         999    43
   12.6190    4.5700   19.7690 H      0  0  0         999    44
   13.9478    3.5439   20.3037 H      0  0  0         999    45
   14.2251    5.8470   21.1217 H      0  0  0         999    46
   12.6600    5.7520   21.9246 H      0  0  0         999    47
   14.4930    5.3228   23.5085 H      0  0  0         999    48
   15.0496    3.9859   22.5032 H      0  0  0         999    49
   13.6902    3.1488   24.3618 H      0  0  0         999    50
   12.3490    4.1793   23.8594 H      0  0  0         999    51
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  2  0
  8 30  1  0
  9 10  1  0
  9 31  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 40  1  0
 19 20  1  0
 19 24  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END
>  <Name>  (267)
MAK-UNK-f2409524-18
 
>  <G-TOT>  (267)
-39.953
 
>  <RESIDUE_1>  (267)
GLY(143)A
 
>  <RESIDUE_2>  (267)
SER(144)A
 
>  <RESIDUE_3>  (267)
GLU(166)A
 
>  <original SMILES>  (267)
CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1
 
>  <ref_mols>  (267)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (267)
x1093_0
 
$$$$
BAR-COM-ebf5acce-11
  THINK    52020    3D                        BAR-COM-EBF5ACCE-11(1)
 
 46 48                        999 V2000
    4.6205    1.7697   21.7906 C      0  0  0         999     1
    5.3863    1.4528   23.0373 C      0  0  0         999     2
    4.7283    1.2845   24.2682 C      0  0  0         999     3
    5.4918    0.9745   25.4122 C      0  0  0         999     4
    6.8374    0.8366   25.3876 N      0  0  0           1  1823
    7.4729    1.0093   24.2039 C      0  0  0         999     6
    6.7836    1.3149   23.0125 C      0  0  0         999     7
    7.5022    1.4830   21.7876 N      0  0  0         999     8
    6.7971    1.7853   20.5808 C      0  0  0         999     9
    6.4183    0.4920   19.8711 C      0  1  0         999    10
    5.5492   -0.2785   20.6652 O      0  0  0         999    11
    7.6900   -0.3025   19.5217 C      0  0  0         999    12
    7.6091   -0.5495   17.9919 C      0  0  0         999    13
    6.4489    0.0833   17.5075 O      0  0  0           1  1344
    5.7695    0.8168   18.4969 C      0  0  0         999    15
    8.8511    1.3559   21.7705 C      0  0  0         999    16
    9.4582    1.4993   20.7360 O      0  0  0           1  1621
    9.5891    1.0379   23.0335 C      0  0  0         999    18
   10.9658    1.6227   22.9734 C      0  0  0         999    19
   12.0243    1.0002   23.6579 C      0  0  0         999    20
   13.3185    1.5494   23.6031 C      0  0  0         999    21
   13.5551    2.7216   22.8636 C      0  0  0         999    22
   12.4959    3.3457   22.1780 C      0  0  0         999    23
   12.7941    4.8330   21.2409 Cl     0  0  0         999    24
   11.2018    2.7959   22.2320 C      0  0  0         999    25
    5.3037    1.8591   20.9590 H      0  0  0         999    26
    4.0913    2.7019   21.9220 H      0  0  0         999    27
    3.9127    0.9786   21.5919 H      0  0  0         999    28
    3.6855    1.3878   24.3346 H      0  0  0         999    29
    4.9924    0.8446   26.3266 H      0  0  0         999    30
    8.5180    0.9120   24.1724 H      0  0  0         999    31
    5.9013    2.3398   20.8180 H      0  0  0         999    32
    7.4273    2.3787   19.9349 H      0  0  0         999    33
    5.3427   -1.0774   20.1746 H      0  0  0         999    34
    7.6847   -1.2475   20.0445 H      0  0  0         999    35
    8.5745    0.2654   19.7699 H      0  0  0         999    36
    8.4786   -0.1257   17.5115 H      0  0  0         999    37
    7.5596   -1.6098   17.7931 H      0  0  0         999    38
    4.7295    0.5261   18.5111 H      0  0  0         999    39
    5.8526    1.8740   18.2922 H      0  0  0         999    40
    9.0575    1.4576   23.8748 H      0  0  0         999    41
    9.6581   -0.0336   23.1499 H      0  0  0         999    42
   11.8489    0.1247   24.2105 H      0  0  0         999    43
   14.1082    1.0835   24.1146 H      0  0  0         999    44
   14.5210    3.1312   22.8229 H      0  0  0         999    45
   10.4121    3.2607   21.7193 H      0  0  0         999    46
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 12  1  0
 10 15  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 15  1  0
 15 39  1  0
 15 40  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 25  1  0
 23 24  1  0
 25 46  1  0
M  END
>  <Name>  (268)
BAR-COM-ebf5acce-11
 
>  <G-TOT>  (268)
-39.924
 
>  <RESIDUE_1>  (268)
SER(144)A
 
>  <RESIDUE_2>  (268)
GLU(166)A
 
>  <RESIDUE_3>  (268)
GLN(189)A
 
>  <original SMILES>  (268)
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (268)
x0072_0
 
>  <ref_pdb>  (268)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-4
  THINK    52020    3D                        GAB-REV-70CC3CA5-4(17)
 
 38 40                        999 V2000
    4.3573    2.7605   19.5718 C      0  0  0         999     1
    5.1417    1.6716   18.9084 C      0  0  0         999     2
    4.5910    0.9211   17.8548 C      0  0  0         999     3
    5.3736   -0.0856   17.2536 C      0  0  0         999     4
    6.6357   -0.3741   17.6464 N      0  0  0           1  1344
    7.1629    0.3416   18.6686 C      0  0  0         999     6
    6.4499    1.3690   19.3198 C      0  0  0         999     7
    7.0545    2.0976   20.3914 N      0  0  0         999     8
    8.3106    1.7899   20.7960 C      0  0  0         999     9
    8.9196    0.9001   20.2514 O      0  0  0           1  1621
    8.9436    2.5527   21.9178 C      0  0  0         999    11
    7.9342    2.9921   22.8305 N      0  0  0         999  1624
    7.5704    2.1578   23.9335 C      0  0  0         999    13
    6.5713    2.5519   24.8409 C      0  0  0         999    14
    6.2390    1.6893   25.9053 C      0  0  0         999    15
    6.8421    0.4948   26.1046 N      0  0  0           1  1823
    7.8121    0.1195   25.2367 C      0  0  0         999    17
    8.4374   -1.1206   25.4554 C      0  0  0         999    18
    9.4503   -1.5622   24.5843 C      0  0  0         999    19
    9.8386   -0.7640   23.4940 C      0  0  0         999    20
    9.2131    0.4778   23.2743 C      0  0  0         999    21
    8.1995    0.9189   24.1448 C      0  0  0         999    22
    4.9530    3.2128   20.3508 H      0  0  0         999    23
    3.4591    2.3438   20.0031 H      0  0  0         999    24
    4.0917    3.5097   18.8406 H      0  0  0         999    25
    3.6129    1.1073   17.5212 H      0  0  0         999    26
    4.9572   -0.6378   16.4635 H      0  0  0         999    27
    8.1390    0.1230   18.9878 H      0  0  0         999    28
    6.5655    2.8121   20.8288 H      0  0  0         999    29
    9.6425    1.9134   22.4367 H      0  0  0         999    30
    9.4668    3.4097   21.5201 H      0  0  0         999    31
    7.4995    3.8497   22.7024 H      0  0  0         999    32
    6.0808    3.4733   24.7276 H      0  0  0         999    33
    5.4879    1.9882   26.5753 H      0  0  0         999    34
    8.1483   -1.7177   26.2693 H      0  0  0         999    35
    9.9166   -2.4886   24.7487 H      0  0  0         999    36
   10.5945   -1.0939   22.8441 H      0  0  0         999    37
    9.5029    1.0749   22.4607 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 33  1  0
 15 16  2  0
 15 34  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
M  END
>  <Name>  (269)
GAB-REV-70cc3ca5-4
 
>  <G-TOT>  (269)
-39.917
 
>  <RESIDUE_1>  (269)
SER(144)A
 
>  <RESIDUE_2>  (269)
GLU(166)A
 
>  <RESIDUE_3>  (269)
GLN(189)A
 
>  <original SMILES>  (269)
Cc1ccncc1NC(=O)CNc1ccnc2ccccc12
 
>  <ref_mols>  (269)
x0107_0
 
>  <ref_pdb>  (269)
x1093_0
 
$$$$
DAR-DIA-23aa0b97-2
  THINK    52020    3D                        DAR-DIA-23AA0B97-2(33)
 
 32 34                        999 V2000
    5.9056   -0.2095   16.6807 N      0  0  0           1  1344
    5.9909   -0.8013   17.7784 C      0  0  0         999     2
    6.0931   -1.5101   19.0930 C      0  0  0         999     3
    5.5986   -2.8222   19.2400 C      0  0  0         999     4
    5.6573   -3.5080   20.4047 N      0  0  0           1  1335
    6.2168   -2.8959   21.4758 C      0  0  0         999     6
    6.7403   -1.5882   21.4119 C      0  0  0         999     7
    7.3245   -0.9889   22.5715 N      0  0  0         999     8
    7.8490    0.2584   22.4981 C      0  0  0         999     9
    7.8230    0.8640   21.4532 O      0  0  0         999  1335
    8.4606    0.8858   23.7119 C      0  0  0         999    11
    9.5597    1.8144   23.2994 C      0  0  0         999    12
    9.4223    3.1728   23.0161 C      0  0  0         999    13
   10.6869    3.6551   22.6694 N      0  0  0           1  1624
   11.6218    2.6186   22.7385 C      0  0  0         999    15
   12.9507    2.6461   22.4868 N      0  0  0         999    16
   13.6466    1.4910   22.6162 C      0  0  0         999    17
   13.0383    0.2810   23.0087 C      0  0  0         999    18
   11.6597    0.2542   23.2749 C      0  0  0         999    19
   10.9359    1.4507   23.1296 C      0  0  0         999    20
    6.6838   -0.8784   20.2014 C      0  0  0         999    21
    5.1641   -3.2892   18.4060 H      0  0  0         999    22
    6.2622   -3.4145   22.3876 H      0  0  0         999    23
    7.3453   -1.4753   23.4105 H      0  0  0         999    24
    7.7048    1.4404   24.2483 H      0  0  0         999    25
    8.8626    0.1141   24.3518 H      0  0  0         999    26
    8.5333    3.7299   23.0559 H      0  0  0         999    27
   10.8859    4.5709   22.4187 H      0  0  0         999    28
   14.6775    1.4970   22.4171 H      0  0  0         999    29
   13.6119   -0.5936   23.1012 H      0  0  0         999    30
   11.1836   -0.6330   23.5735 H      0  0  0         999    31
    7.0712    0.0946   20.1264 H      0  0  0         999    32
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  6  7  2  0
  6 23  1  0
  7 21  1  0
  7  8  1  0
  8  9  1  0
  8 24  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 25  1  0
 11 26  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 28  1  0
 15 20  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 29  1  0
 18 19  2  0
 18 30  1  0
 19 20  1  0
 19 31  1  0
 21 32  1  0
M  END
>  <Name>  (270)
DAR-DIA-23aa0b97-2
 
>  <G-TOT>  (270)
-39.901
 
>  <RESIDUE_1>  (270)
GLY(143)A
 
>  <RESIDUE_2>  (270)
SER(144)A
 
>  <RESIDUE_3>  (270)
GLU(166)A
 
>  <original SMILES>  (270)
N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1
 
>  <ref_mols>  (270)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (270)
x1093_0
 
$$$$
MAK-UNK-194150d3-15
  THINK    52020    3D                        MAK-UNK-194150D3-15(44)
 
 41 42                        999 V2000
    7.4460   -3.0963   23.0255 C      0  0  0         999     1
    7.1649   -1.7231   22.4299 C      0  0  0         999     2
    6.6330   -1.8756   21.0389 C      0  0  0         999     3
    5.9168   -2.9760   20.7206 N      0  0  0           1  1335
    5.4477   -3.0818   19.4513 C      0  0  0         999     5
    5.6505   -2.1633   18.4727 N      0  0  0         999     6
    6.3681   -1.0625   18.7910 C      0  0  0         999     7
    6.6044   -0.0706   17.7885 N      0  0  0           1  1344
    6.8892   -0.8681   20.0865 C      0  0  0         999     9
    7.6798    0.3543   20.4354 C      0  0  0         999    10
    8.3200    1.3439   20.7179 C      0  0  0         999    11
    9.1105    2.5663   21.0668 C      0  0  0         999    12
    9.5218    2.5111   22.4562 N      0  0  0           1  1624
   10.3492    1.3419   22.6823 C      0  0  0         999    14
   11.5874    1.4012   21.7975 C      0  0  0         999    15
   12.4421    0.1946   22.0314 C      0  0  0         999    16
   12.2365   -0.9702   21.2712 C      0  0  0         999    17
   13.0384   -2.1053   21.4906 C      0  0  0         999    18
   14.0463   -2.0766   22.4705 C      0  0  0         999    19
   14.2526   -0.9109   23.2323 C      0  0  0         999    20
   13.4514    0.2246   23.0120 C      0  0  0         999    21
    7.8302   -2.9918   24.0295 H      0  0  0         999    22
    6.5314   -3.6702   23.0500 H      0  0  0         999    23
    8.1743   -3.6093   22.4150 H      0  0  0         999    24
    6.4348   -1.2107   23.0388 H      0  0  0         999    25
    8.0790   -1.1483   22.4043 H      0  0  0         999    26
    4.8873   -3.9360   19.2089 H      0  0  0         999    27
    6.2515   -0.1922   16.8933 H      0  0  0         999    28
    7.1177    0.7238   18.0038 H      0  0  0         999    29
    9.9857    2.6189   20.4362 H      0  0  0         999    30
    8.5015    3.4441   20.9082 H      0  0  0         999    31
    8.7115    2.4618   23.0401 H      0  0  0         999    32
    9.7837    0.4522   22.4479 H      0  0  0         999    33
   10.6509    1.3118   23.7189 H      0  0  0         999    34
   11.2858    1.4308   20.7610 H      0  0  0         999    35
   12.1526    2.2911   22.0316 H      0  0  0         999    36
   11.4843   -0.9928   20.5390 H      0  0  0         999    37
   12.8841   -2.9745   20.9221 H      0  0  0         999    38
   14.6444   -2.9239   22.6340 H      0  0  0         999    39
   15.0046   -0.8887   23.9648 H      0  0  0         999    40
   13.6065    1.0945   23.5793 H      0  0  0         999    41
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2 25  1  0
  2 26  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  7  9  2  0
  7  8  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 15 36  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  2  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 21 41  1  0
M  END
>  <Name>  (271)
MAK-UNK-194150d3-15
 
>  <G-TOT>  (271)
-39.83
 
>  <RESIDUE_1>  (271)
GLY(143)A
 
>  <RESIDUE_2>  (271)
SER(144)A
 
>  <RESIDUE_3>  (271)
GLU(166)A
 
>  <original SMILES>  (271)
CCc1ncnc(N)c1C#CCNCCc1ccccc1
 
>  <ref_mols>  (271)
x0678_0
 
>  <ref_pdb>  (271)
x1093_0
 
$$$$
LON-WEI-adc59df6-19
  THINK    52020    3D                        LON-WEI-ADC59DF6-19(24)
 
 62 64                        999 V2000
    5.4975   -1.6602   18.5466 C      0  0  0         999     1
    5.9711   -1.2685   19.7341 C      0  0  0         999     2
    6.2241   -2.2776   20.8106 C      0  0  0         999     3
    5.9966   -3.4467   20.6082 O      0  0  0           1  1335
    6.7077   -1.8797   22.0123 N      0  0  0         999     5
    6.9411   -2.8424   23.0437 C      0  0  0         999     6
    6.6649   -4.2017   22.8125 C      0  0  0         999     7
    6.8933   -5.1493   23.8266 C      0  0  0         999     8
    7.3980   -4.7391   25.0731 C      0  0  0         999     9
    7.6409   -5.7479   26.1519 C      0  0  0         999    10
    8.1841   -5.0508   27.3925 C      0  0  0         999    11
    6.3314   -6.4453   26.4968 C      0  0  0         999    12
    8.6515   -6.7780   25.6652 C      0  0  0         999    13
    7.6748   -3.3785   25.3059 C      0  0  0         999    14
    7.4471   -2.4309   24.2908 C      0  0  0         999    15
    6.9845   -0.4966   22.2489 C      0  1  0         999    16
    8.4013   -0.1949   21.8714 C      0  0  0         999    17
    8.6901    0.9122   21.4827 O      0  0  0           1  1621
    9.3519   -1.1558   21.9650 N      0  0  0         999    19
   10.7039   -0.8618   21.6030 C      0  0  0         999    20
   11.4609   -0.3502   22.8214 C      0  1  0         999    21
   10.7997    0.9394   23.3421 C      0  0  0         999    22
   11.9354    1.9968   23.3707 C      0  0  0         999    23
   13.1049    1.3964   22.8674 O      0  0  0         999    24
   12.8938    0.0844   22.4056 C      0  0  0         999    25
    6.7804   -0.1900   23.6997 C      0  0  0         999    26
    5.8367   -0.9111   24.4495 C      0  0  0         999    27
    5.6787   -0.5790   25.8065 C      0  0  0         999    28
    6.4764    0.4460   26.3544 C      0  0  0         999    29
    7.3892    1.1376   25.6341 N      0  0  0           1  1823
    7.5341    0.8253   24.3238 C      0  0  0         999    31
    5.3207   -0.9510   17.7925 H      0  0  0         999    32
    5.3024   -2.6761   18.3685 H      0  0  0         999    33
    6.1662   -0.2524   19.9125 H      0  0  0         999    34
    6.2879   -4.5093   21.8817 H      0  0  0         999    35
    6.6867   -6.1641   23.6532 H      0  0  0         999    36
    8.3614   -5.7741   28.1747 H      0  0  0         999    37
    7.4665   -4.3203   27.7360 H      0  0  0         999    38
    9.1112   -4.5542   27.1470 H      0  0  0         999    39
    6.4955   -7.1757   27.2745 H      0  0  0         999    40
    5.6148   -5.7129   26.8385 H      0  0  0         999    41
    5.9467   -6.9394   25.6167 H      0  0  0         999    42
    8.8332   -7.5107   26.4377 H      0  0  0         999    43
    9.5777   -6.2815   25.4175 H      0  0  0         999    44
    8.2642   -7.2723   24.7868 H      0  0  0         999    45
    8.0509   -3.0711   26.2365 H      0  0  0         999    46
    7.6551   -1.4162   24.4636 H      0  0  0         999    47
    6.3167    0.1106   21.6552 H      0  0  0         999    48
    9.1158   -2.0432   22.2774 H      0  0  0         999    49
   11.1798   -1.7590   21.2354 H      0  0  0         999    50
   10.7134   -0.1070   20.8303 H      0  0  0         999    51
   11.4972   -1.1027   23.5953 H      0  0  0         999    52
   10.4254    0.7791   24.3424 H      0  0  0         999    53
   10.0039    1.2527   22.6824 H      0  0  0         999    54
   11.6632    2.8354   22.7469 H      0  0  0         999    55
   12.1009    2.3308   24.3844 H      0  0  0         999    56
   13.6172   -0.5781   22.8582 H      0  0  0         999    57
   12.9900    0.0536   21.3304 H      0  0  0         999    58
    5.2662   -1.6750   24.0096 H      0  0  0         999    59
    4.9783   -1.0862   26.4022 H      0  0  0         999    60
    6.3567    0.6842   27.3701 H      0  0  0         999    61
    8.2344    1.3590   23.7513 H      0  0  0         999    62
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 14  2  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 43  1  0
 13 44  1  0
 13 45  1  0
 14 15  1  0
 14 46  1  0
 15 47  1  0
 16 17  1  0
 16 26  1  0
 16 48  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 49  1  0
 20 21  1  0
 20 50  1  0
 20 51  1  0
 21 22  1  0
 21 25  1  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 22 54  1  0
 23 24  1  0
 23 55  1  0
 23 56  1  0
 24 25  1  0
 25 57  1  0
 25 58  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 29 30  2  0
 29 61  1  0
 30 31  1  0
 31 62  1  0
M  END
>  <Name>  (272)
LON-WEI-adc59df6-19
 
>  <G-TOT>  (272)
-39.79
 
>  <RESIDUE_1>  (272)
GLY(143)A
 
>  <RESIDUE_2>  (272)
GLU(166)A
 
>  <RESIDUE_3>  (272)
GLN(189)A
 
>  <original SMILES>  (272)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1
 
>  <ref_mols>  (272)
x0072_0
 
>  <ref_pdb>  (272)
x1093_0
 
$$$$
PET-SGC-85e821e4-2
  THINK    52020    3D                        PET-SGC-85E821E4-2(5)
 
 37 38                        999 V2000
    5.0925   -6.1579   21.7494 C      0  0  0         999     1
    6.8668   -5.7826   21.8204 S      0  0  0         999     2
    7.4979   -6.6794   22.7382 O      0  0  0         999   312
    7.4449   -5.9358   20.5214 O      0  0  0           1   312
    7.0806   -4.2400   22.3439 N      0  0  0           1  1309
    8.4954   -3.9275   22.4018 C      0  0  0         999     6
    8.6935   -2.4977   22.8876 C      0  0  0         999     7
   10.1565   -2.1895   22.9626 C      0  0  0         999     8
   11.0777   -3.2154   23.2381 C      0  0  0         999     9
   12.4530   -2.9270   23.3089 C      0  0  0         999    10
   12.9082   -1.6126   23.1042 C      0  0  0         999    11
   11.9866   -0.5848   22.8283 C      0  0  0         999    12
   12.4409    0.7297   22.6224 C      0  0  0         999    13
   11.5209    1.7577   22.3455 C      0  0  0         999    14
   12.1094    3.4540   22.0801 S      0  0  0         999    15
   10.9413    4.5093   22.5508 N      0  0  0           1  1822
   13.2821    3.6715   22.8691 O      0  0  0         999    17
   12.4123    3.6513   20.6966 O      0  0  0         999  1344
   10.1462    1.4719   22.2743 C      0  0  0         999    19
    9.6905    0.1560   22.4803 C      0  0  0         999    20
   10.6105   -0.8721   22.7562 C      0  0  0         999    21
    4.6007   -5.4882   21.0594 H      0  0  0         999    22
    4.9550   -7.1768   21.4190 H      0  0  0         999    23
    4.6616   -6.0389   22.7326 H      0  0  0         999    24
    6.6275   -3.6100   21.7132 H      0  0  0         999    25
    8.9263   -4.0342   21.4173 H      0  0  0         999    26
    8.9848   -4.6081   23.0826 H      0  0  0         999    27
    8.2182   -1.8156   22.1982 H      0  0  0         999    28
    8.2516   -2.3858   23.8667 H      0  0  0         999    29
   10.7389   -4.1973   23.3911 H      0  0  0         999    30
   13.1399   -3.6939   23.5148 H      0  0  0         999    31
   13.9346   -1.3978   23.1572 H      0  0  0         999    32
   13.4673    0.9445   22.6754 H      0  0  0         999    33
   11.2526    5.4491   22.4099 H      0  0  0         999    34
   10.7385    4.3689   23.5199 H      0  0  0         999    35
    9.4600    2.2393   22.0676 H      0  0  0         999    36
    8.6639   -0.0582   22.4279 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 11 12  2  0
 11 32  1  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 13 33  1  0
 14 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 34  1  0
 16 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
M  END
>  <Name>  (273)
PET-SGC-85e821e4-2
 
>  <G-TOT>  (273)
-39.729
 
>  <RESIDUE_1>  (273)
HIS(41)A
 
>  <RESIDUE_2>  (273)
ASN(142)A
 
>  <RESIDUE_3>  (273)
GLN(189)A
 
>  <original SMILES>  (273)
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (273)
x0072_0,x0946_0
 
>  <ref_pdb>  (273)
x1093_0
 
$$$$
SIM-DEM-5935bd74-1
  THINK    52020    3D                        SIM-DEM-5935BD74-1(5)
 
 37 38                        999 V2000
    5.0925   -6.1579   21.7494 C      0  0  0         999     1
    6.8668   -5.7826   21.8204 S      0  0  0         999     2
    7.4979   -6.6794   22.7382 O      0  0  0         999   312
    7.4449   -5.9358   20.5214 O      0  0  0           1   312
    7.0806   -4.2400   22.3439 N      0  0  0           1  1309
    8.4954   -3.9275   22.4018 C      0  0  0         999     6
    8.6935   -2.4977   22.8876 C      0  0  0         999     7
   10.1565   -2.1895   22.9626 C      0  0  0         999     8
   11.0777   -3.2154   23.2381 C      0  0  0         999     9
   12.4530   -2.9270   23.3089 C      0  0  0         999    10
   12.9082   -1.6126   23.1042 C      0  0  0         999    11
   11.9866   -0.5848   22.8283 C      0  0  0         999    12
   12.4409    0.7297   22.6224 C      0  0  0         999    13
   11.5209    1.7577   22.3455 C      0  0  0         999    14
   12.1094    3.4540   22.0801 S      0  0  0         999    15
   10.9413    4.5093   22.5508 N      0  0  0           1  1822
   13.2821    3.6715   22.8691 O      0  0  0         999    17
   12.4123    3.6513   20.6966 O      0  0  0         999  1344
   10.1462    1.4719   22.2743 C      0  0  0         999    19
    9.6905    0.1560   22.4803 C      0  0  0         999    20
   10.6105   -0.8721   22.7562 C      0  0  0         999    21
    4.6007   -5.4882   21.0594 H      0  0  0         999    22
    4.9550   -7.1768   21.4190 H      0  0  0         999    23
    4.6616   -6.0389   22.7326 H      0  0  0         999    24
    6.6275   -3.6100   21.7132 H      0  0  0         999    25
    8.9263   -4.0342   21.4173 H      0  0  0         999    26
    8.9848   -4.6081   23.0826 H      0  0  0         999    27
    8.2182   -1.8156   22.1982 H      0  0  0         999    28
    8.2516   -2.3858   23.8667 H      0  0  0         999    29
   10.7389   -4.1973   23.3911 H      0  0  0         999    30
   13.1399   -3.6939   23.5148 H      0  0  0         999    31
   13.9346   -1.3978   23.1572 H      0  0  0         999    32
   13.4673    0.9445   22.6754 H      0  0  0         999    33
   11.2526    5.4491   22.4099 H      0  0  0         999    34
   10.7385    4.3689   23.5199 H      0  0  0         999    35
    9.4600    2.2393   22.0676 H      0  0  0         999    36
    8.6639   -0.0582   22.4279 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 11 12  2  0
 11 32  1  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 13 33  1  0
 14 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 34  1  0
 16 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
M  END
>  <Name>  (274)
SIM-DEM-5935bd74-1
 
>  <G-TOT>  (274)
-39.729
 
>  <RESIDUE_1>  (274)
HIS(41)A
 
>  <RESIDUE_2>  (274)
ASN(142)A
 
>  <RESIDUE_3>  (274)
GLN(189)A
 
>  <original SMILES>  (274)
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (274)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (274)
x1093_0
 
$$$$
DAR-DIA-43a5904b-15
  THINK    52020    3D                        DAR-DIA-43A5904B-15(1)
 
 60 63                        999 V2000
    7.1968    0.7874   25.2440 O      0  0  0           1  1823
    8.2314    0.2389   24.9470 C      0  0  0         999     2
    9.1795    0.9119   24.2514 N      0  0  0         999     3
    8.9455    2.2708   23.8736 C      0  0  0         999     4
    9.6806    2.5850   22.5772 C      0  0  0         999     5
    9.2127    1.7120   21.5180 N      0  0  0           1  1621
    7.7730    1.9257   21.3300 C      0  0  0         999     7
    7.2065    0.9899   20.2432 C      0  0  0         999     8
    7.6084   -0.4827   20.4233 C      0  0  0         999     9
    9.0995   -0.6573   20.7655 C      0  0  0         999    10
    9.6231    0.3347   21.8230 C      0  0  0         999    11
    8.4664   -1.1837   25.3495 C      0  1  0         999    12
    9.4029   -1.8693   24.3180 C      0  0  0         999    13
    8.5795   -3.0000   23.7461 C      0  0  0         999    14
    9.0759   -3.9513   22.7023 C      0  0  0         999    15
    7.9242   -4.4111   21.8634 C      0  0  0         999    16
    7.9391   -5.6882   21.2799 C      0  0  0         999    17
    6.8355   -6.0688   20.4962 C      0  0  0         999    18
    5.7653   -5.1642   20.3418 C      0  0  0         999    19
    5.7482   -3.9357   20.9083 N      0  0  0           1  1335
    6.8161   -3.5645   21.6545 C      0  0  0         999    21
    7.3447   -3.0518   24.2871 C      0  0  0         999    22
    7.1254   -1.9651   25.3167 C      0  2  0         999    23
    6.8647   -2.5809   26.6560 C      0  0  0         999    24
    6.0469   -1.9173   27.5875 C      0  0  0         999    25
    5.8022   -2.4945   28.8471 C      0  0  0         999    26
    6.3746   -3.7360   29.1759 C      0  0  0         999    27
    7.1936   -4.4010   28.2439 C      0  0  0         999    28
    7.9218   -5.9752   28.6600 Cl     0  0  0         999    29
    7.4378   -3.8243   26.9840 C      0  0  0         999    30
   10.0112    0.4746   24.0111 H      0  0  0         999    31
    7.8865    2.4258   23.7314 H      0  0  0         999    32
    9.3017    2.9261   24.6549 H      0  0  0         999    33
   10.7405    2.4364   22.7216 H      0  0  0         999    34
    9.4970    3.6129   22.3017 H      0  0  0         999    35
    7.5999    2.9519   21.0418 H      0  0  0         999    36
    7.2639    1.7311   22.2621 H      0  0  0         999    37
    6.1290    1.0634   20.2420 H      0  0  0         999    38
    7.5703    1.3259   19.2832 H      0  0  0         999    39
    7.3884   -1.0232   19.5143 H      0  0  0         999    40
    7.0200   -0.9042   21.2249 H      0  0  0         999    41
    9.2636   -1.6653   21.1168 H      0  0  0         999    42
    9.6718   -0.5185   19.8601 H      0  0  0         999    43
   10.7016    0.2837   21.8557 H      0  0  0         999    44
    9.2295    0.0573   22.7896 H      0  0  0         999    45
    8.9015   -1.2269   26.3369 H      0  0  0         999    46
   10.2715   -2.2674   24.8212 H      0  0  0         999    47
    9.6927   -1.1756   23.5427 H      0  0  0         999    48
    9.5338   -4.8038   23.1819 H      0  0  0         999    49
    9.8028   -3.4547   22.0768 H      0  0  0         999    50
    8.7502   -6.3395   21.4243 H      0  0  0         999    51
    6.8091   -7.0111   20.0337 H      0  0  0         999    52
    4.9420   -5.4582   19.7601 H      0  0  0         999    53
    6.8186   -2.6106   22.0938 H      0  0  0         999    54
    6.6196   -3.7643   24.0240 H      0  0  0         999    55
    6.3107   -1.3185   25.0255 H      0  0  0         999    56
    5.6187   -0.9901   27.3431 H      0  0  0         999    57
    5.1911   -1.9980   29.5419 H      0  0  0         999    58
    6.1918   -4.1664   30.1159 H      0  0  0         999    59
    8.0474   -4.3215   26.2882 H      0  0  0         999    60
  1  2  2  0
  2 12  1  0
  2  3  1  0
  3  4  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 11  1  0
  7  8  1  0
  7 36  1  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  8 39  1  0
  9 10  1  0
  9 40  1  0
  9 41  1  0
 10 11  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 13  1  0
 12 23  1  0
 12 46  1  0
 13 14  1  0
 13 47  1  0
 13 48  1  0
 14 15  1  0
 14 22  2  0
 15 16  1  0
 15 49  1  0
 15 50  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 19 20  2  0
 19 53  1  0
 20 21  1  0
 21 54  1  0
 22 23  1  0
 22 55  1  0
 23 24  1  0
 23 56  1  0
 24 25  1  0
 24 30  2  0
 25 26  2  0
 25 57  1  0
 26 27  1  0
 26 58  1  0
 27 28  2  0
 27 59  1  0
 28 30  1  0
 28 29  1  0
 30 60  1  0
M  END
>  <Name>  (275)
DAR-DIA-43a5904b-15
 
>  <G-TOT>  (275)
-39.69
 
>  <RESIDUE_1>  (275)
GLY(143)A
 
>  <RESIDUE_2>  (275)
GLU(166)A
 
>  <RESIDUE_3>  (275)
GLN(189)A
 
>  <original SMILES>  (275)
O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1
 
>  <ref_mols>  (275)
x0874_0
 
>  <ref_pdb>  (275)
x1093_0
 
$$$$
TRY-UNI-bbd40bb4-3
  THINK    52020    3D                        TRY-UNI-BBD40BB4-3(1)
 
 36 38                        999 V2000
    7.5506    3.5986   20.7842 O      0  0  0         999     1
    8.3927    3.1368   21.5187 C      0  0  0         999     2
    9.0853    1.8216   21.6254 N      0  0  0           1  1624
    9.7918    2.2444   22.8640 C      0  1  0         999     4
    9.1933    3.6712   22.7361 C      0  0  0         999     5
   11.1830    2.2711   22.6543 O      0  0  0         999     6
   11.7457    1.2284   23.4155 C      0  0  0         999     7
   10.7669    0.1021   23.5440 C      0  0  0         999     8
    9.6064   -0.2716   22.3874 S      0  0  0         999     9
    8.9927   -1.5654   23.2678 C      0  0  0         999    10
    7.9076   -2.3881   22.8301 N      0  0  0         999    11
    7.3100   -2.1413   21.6378 C      0  0  0         999    12
    6.3927   -2.8361   21.2658 O      0  0  0           1  1335
    7.7414   -1.1157   20.8623 N      0  0  0         999    14
    7.1103   -0.8563   19.6048 C      0  0  0         999    15
    6.0435   -1.6605   19.1683 C      0  0  0         999    16
    5.4625   -1.3670   17.9211 C      0  0  0         999    17
    5.9632   -0.2804   17.1744 C      0  0  0         999    18
    6.9879    0.4975   17.5968 N      0  0  0           1  1344
    7.5550    0.2085   18.7937 C      0  0  0         999    20
    9.6591   -1.7388   24.4587 C      0  0  0         999    21
   10.7105   -0.7507   24.6234 C      0  0  0         999    22
    9.0785    1.0083   21.0951 H      0  0  0         999    23
    9.4851    1.7125   23.7537 H      0  0  0         999    24
    8.5334    3.8863   23.5649 H      0  0  0         999    25
    9.9088    4.4489   22.5071 H      0  0  0         999    26
   12.6415    0.8709   22.9265 H      0  0  0         999    27
   11.9978    1.5983   24.3995 H      0  0  0         999    28
    7.5991   -3.1221   23.3860 H      0  0  0         999    29
    8.4782   -0.5586   21.1609 H      0  0  0         999    30
    5.6903   -2.4565   19.7558 H      0  0  0         999    31
    4.6684   -1.9479   17.5515 H      0  0  0         999    32
    5.5204   -0.0640   16.2467 H      0  0  0         999    33
    8.3560    0.8002   19.1306 H      0  0  0         999    34
    9.4363   -2.4895   25.1599 H      0  0  0         999    35
   11.3464   -0.6942   25.4583 H      0  0  0         999    36
  1  2  2  0
  2  5  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4  6  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  7  8  1  0
  7 27  1  0
  7 28  1  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
 10 21  2  0
 10 11  1  0
 11 12  1  0
 11 29  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 30  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 18 19  2  0
 18 33  1  0
 19 20  1  0
 20 34  1  0
 21 22  1  0
 21 35  1  0
 22 36  1  0
M  END
>  <Name>  (276)
TRY-UNI-bbd40bb4-3
 
>  <G-TOT>  (276)
-39.65
 
>  <RESIDUE_1>  (276)
GLY(143)A
 
>  <RESIDUE_2>  (276)
SER(144)A
 
>  <RESIDUE_3>  (276)
GLU(166)A
 
>  <original SMILES>  (276)
O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1
 
>  <ref_mols>  (276)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (276)
x1093_0
 
$$$$
BAR-COM-21d20d65-8
  THINK    52020    3D                        BAR-COM-21D20D65-8(18)
 
 42 43                        999 V2000
    5.0370   -5.4520   23.1143 C      0  0  0         999     1
    6.2073   -5.2168   22.3265 N      0  0  0         999     2
    7.0265   -4.0780   22.6037 C      0  0  0         999     3
    6.9547   -3.7329   24.0854 C      0  0  0         999     4
    7.8193   -2.5440   24.3682 C      0  0  0         999     5
    8.4451   -2.4108   25.6208 C      0  0  0         999     6
    9.2576   -1.2932   25.8869 C      0  0  0         999     7
    9.4441   -0.3081   24.9011 C      0  0  0         999     8
    8.8176   -0.4402   23.6472 C      0  0  0         999     9
    9.0063    0.5618   22.6445 N      0  0  0         999    10
    8.3886    0.4440   21.4441 C      0  0  0         999    11
    8.5470    1.2915   20.5977 O      0  0  0           1  1621
    7.5930   -0.6237   21.1935 N      0  0  0         999    13
    6.9428   -0.7494   19.9260 C      0  0  0         999    14
    6.1137   -1.8523   19.6636 C      0  0  0         999    15
    5.5040   -1.9337   18.3993 C      0  0  0         999    16
    5.7395   -0.9071   17.4622 C      0  0  0         999    17
    6.5342    0.1580   17.7161 N      0  0  0           1  1344
    7.1303    0.2313   18.9302 C      0  0  0         999    19
    8.0064   -1.5585   23.3804 C      0  0  0         999    20
    6.5378   -6.0672   21.3244 C      0  0  0         999    21
    7.6466   -5.8384   20.5794 N      0  0  0           1   312
    5.8436   -7.0292   21.0949 O      0  0  0         999   312
    4.5411   -6.3478   22.7709 H      0  0  0         999    24
    4.3652   -4.6115   23.0187 H      0  0  0         999    25
    5.3188   -5.5715   24.1501 H      0  0  0         999    26
    6.6786   -3.2364   22.0224 H      0  0  0         999    27
    8.0497   -4.2992   22.3363 H      0  0  0         999    28
    5.9328   -3.5045   24.3518 H      0  0  0         999    29
    7.2989   -4.5747   24.6685 H      0  0  0         999    30
    8.3064   -3.1458   26.3576 H      0  0  0         999    31
    9.7242   -1.1949   26.8225 H      0  0  0         999    32
   10.0505    0.5259   25.1005 H      0  0  0         999    33
    9.5768    1.3256   22.8234 H      0  0  0         999    34
    7.4640   -1.3030   21.8742 H      0  0  0         999    35
    5.9534   -2.5937   20.3900 H      0  0  0         999    36
    4.8834   -2.7456   18.1573 H      0  0  0         999    37
    5.2758   -0.9720   16.5219 H      0  0  0         999    38
    7.7552    1.0493   19.1379 H      0  0  0         999    39
    7.5404   -1.6578   22.4448 H      0  0  0         999    40
    7.8830   -6.4473   19.8622 H      0  0  0         999    41
    8.2041   -5.0661   20.7640 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 21  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  4 29  1  0
  4 30  1  0
  5  6  1  0
  5 20  2  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  8  9  2  0
  8 33  1  0
  9 20  1  0
  9 10  1  0
 10 11  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 40  1  0
 21 22  1  0
 21 23  2  0
 22 41  1  0
 22 42  1  0
M  END
>  <Name>  (277)
BAR-COM-21d20d65-8
 
>  <G-TOT>  (277)
-39.65
 
>  <RESIDUE_1>  (277)
HIS(41)A
 
>  <RESIDUE_2>  (277)
SER(144)A
 
>  <RESIDUE_3>  (277)
GLU(166)A
 
>  <original SMILES>  (277)
CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O
 
>  <ref_mols>  (277)
x0434_0
 
>  <ref_pdb>  (277)
x1093_0
 
$$$$
TAM-UNI-c140e31a-1
  THINK    52020    3D                        TAM-UNI-C140E31A-1(25)
 
 45 47                        999 V2000
    5.8517   -4.7343   20.3687 N      0  0  0           1  1309
    6.3212   -5.4473   21.7724 S      0  0  0         999     2
    5.1605   -5.7974   22.5307 O      0  0  0         999  1344
    7.0868   -6.6211   21.4878 O      0  0  0         999     4
    7.3243   -4.2752   22.7286 C      0  0  0         999     5
    8.3274   -4.7489   23.5924 C      0  0  0         999     6
    9.1049   -3.8408   24.3343 C      0  0  0         999     7
    8.8799   -2.4583   24.2129 C      0  0  0         999     8
    9.8769   -1.5618   24.8985 C      0  0  0         999     9
    9.2146   -0.4113   25.5915 C      0  0  0         999    10
    9.1273    0.7785   24.6910 C      0  0  0         999    11
    8.7041    0.3805   23.3036 N      0  0  0         999  1823
    8.3402    1.5673   22.5543 C      0  0  0         999    13
    7.9345    1.1902   21.1635 C      0  0  0         999    14
    8.7695    1.1414   20.2920 O      0  0  0           1  1621
    6.6394    0.9058   20.8841 N      0  0  0         999    16
    6.2573    0.5462   19.5539 C      0  0  0         999    17
    4.9170    0.2482   19.2592 C      0  0  0         999    18
    4.5949   -0.1064   17.9374 C      0  0  0         999    19
    5.6205   -0.1349   16.9705 C      0  0  0         999    20
    6.9110    0.1569   17.2529 N      0  0  0           1  1344
    7.2236    0.4882   18.5287 C      0  0  0         999    22
    7.5117   -0.5672   23.3572 C      0  0  0         999    23
    7.9252   -2.0064   23.3908 C      0  0  0         999    24
    7.0990   -2.8911   22.6057 C      0  0  0         999    25
    5.2975   -5.3697   19.8310 H      0  0  0         999    26
    5.3130   -3.9176   20.5756 H      0  0  0         999    27
    8.4964   -5.7812   23.6839 H      0  0  0         999    28
    9.8537   -4.1958   24.9791 H      0  0  0         999    29
   10.5744   -1.1816   24.1668 H      0  0  0         999    30
   10.4211   -2.1416   25.6294 H      0  0  0         999    31
    9.7826   -0.1509   26.4724 H      0  0  0         999    32
    8.2180   -0.7039   25.8876 H      0  0  0         999    33
    8.4113    1.4790   25.0947 H      0  0  0         999    34
   10.0956    1.2541   24.6410 H      0  0  0         999    35
    9.1862    2.2372   22.5113 H      0  0  0         999    36
    7.5159    2.0625   23.0460 H      0  0  0         999    37
    5.9716    0.9461   21.5865 H      0  0  0         999    38
    4.1776    0.2890   20.0036 H      0  0  0         999    39
    3.6070   -0.3459   17.6747 H      0  0  0         999    40
    5.3709   -0.3950   15.9843 H      0  0  0         999    41
    8.2228    0.7102   18.7628 H      0  0  0         999    42
    6.8860   -0.3985   22.4932 H      0  0  0         999    43
    6.9383   -0.3515   24.2466 H      0  0  0         999    44
    6.3561   -2.5159   21.9654 H      0  0  0         999    45
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  8 24  2  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 38  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 39  1  0
 19 20  1  0
 19 40  1  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 24 25  1  0
 25 45  1  0
M  END
>  <Name>  (278)
TAM-UNI-c140e31a-1
 
>  <G-TOT>  (278)
-39.598
 
>  <RESIDUE_1>  (278)
ASN(142)A
 
>  <RESIDUE_2>  (278)
SER(144)A
 
>  <RESIDUE_3>  (278)
GLU(166)A
 
>  <original SMILES>  (278)
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (278)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (278)
x1093_0
 
$$$$
PET-SGC-0ecb2cfe-1
  THINK    52020    3D                        PET-SGC-0ECB2CFE-1(9)
 
 49 50                        999 V2000
    4.8812   -6.6446   21.0579 C      0  0  0         999     1
    6.2671   -5.4740   21.0075 S      0  0  0         999     2
    7.4230   -6.1398   20.4930 O      0  0  0           1   312
    5.9339   -4.3666   20.1653 O      0  0  0         999     4
    6.5878   -4.9379   22.5271 N      0  0  0           1  1309
    7.6934   -4.0005   22.4988 C      0  0  0         999     6
    7.3425   -2.8079   21.6185 C      0  0  0         999     7
    8.4870   -1.8432   21.6005 C      0  0  0         999     8
    9.8046   -2.3127   21.7474 C      0  0  0         999     9
   10.8815   -1.4070   21.7310 C      0  0  0         999    10
   12.2828   -1.9090   21.8872 C      0  0  0         999    11
   13.4535   -2.3289   22.0178 N      0  0  0         999  1344
   10.6422   -0.0316   21.5686 C      0  0  0         999    13
    9.3238    0.4400   21.4222 C      0  0  0         999    14
    8.2467   -0.4660   21.4371 C      0  0  0         999    15
    6.8464    0.0347   21.2793 C      0  0  0         999    16
    6.7444    1.3565   21.8176 N      0  0  0         999    17
    7.8291    2.1690   21.7995 C      0  0  0         999    18
    8.8690    1.7770   21.3256 O      0  0  0           1  1621
    7.7464    3.4200   22.3120 N      0  0  0         999    20
    6.5053    3.9439   22.8914 C      0  0  0         999    21
    6.7275    4.4410   24.3330 C      0  0  0         999    22
    7.9384    5.3752   24.4860 C      0  0  0         999    23
    9.1839    4.8643   23.7390 C      0  0  0         999    24
    8.8950    4.3355   22.3202 C      0  0  0         999    25
    3.9985   -6.1560   21.4444 H      0  0  0         999    26
    4.6818   -7.0064   20.0596 H      0  0  0         999    27
    5.1383   -7.4770   21.6962 H      0  0  0         999    28
    5.7765   -4.4824   22.8961 H      0  0  0         999    29
    8.5700   -4.4928   22.1030 H      0  0  0         999    30
    7.8979   -3.6575   23.5015 H      0  0  0         999    31
    7.1449   -3.1488   20.6126 H      0  0  0         999    32
    6.4636   -2.3174   22.0104 H      0  0  0         999    33
    9.9843   -3.3410   21.8690 H      0  0  0         999    34
   11.4460    0.6446   21.5571 H      0  0  0         999    35
    9.1451    1.4676   21.3021 H      0  0  0         999    36
    6.1689   -0.6199   21.8066 H      0  0  0         999    37
    6.5858    0.0520   20.2312 H      0  0  0         999    38
    5.9062    1.6683   22.1923 H      0  0  0         999    39
    5.7580    3.1640   22.8956 H      0  0  0         999    40
    6.1531    4.7650   22.2860 H      0  0  0         999    41
    5.8409    4.9581   24.6695 H      0  0  0         999    42
    6.8807    3.5824   24.9689 H      0  0  0         999    43
    8.1735    5.4830   25.5341 H      0  0  0         999    44
    7.6749    6.3457   24.0919 H      0  0  0         999    45
    9.9079    5.6636   23.6759 H      0  0  0         999    46
    9.6176    4.0616   24.3170 H      0  0  0         999    47
    9.7664    3.8164   21.9497 H      0  0  0         999    48
    8.6822    5.1711   21.6709 H      0  0  0         999    49
  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 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 10 13  1  0
 11 12  3  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 36  1  0
 15 16  1  0
 16 17  1  0
 16 37  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END
>  <Name>  (279)
PET-SGC-0ecb2cfe-1
 
>  <G-TOT>  (279)
-39.554
 
>  <RESIDUE_1>  (279)
HIS(41)A
 
>  <RESIDUE_2>  (279)
ASN(142)A
 
>  <RESIDUE_3>  (279)
GLU(166)A
 
>  <original SMILES>  (279)
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1
 
>  <ref_mols>  (279)
x0072_0,x1249_0
 
>  <ref_pdb>  (279)
x1093_0
 
$$$$
PAU-UNI-589039f7-2
  THINK    52020    3D                        PAU-UNI-589039F7-2(69)
 
 46 49                        999 V2000
    6.4191    6.4690   25.6345 C      0  0  0         999     1
    6.9110    5.2361   24.9423 C      0  0  0         999     2
    6.8094    3.9854   25.5764 C      0  0  0         999     3
    7.2725    2.8265   24.9267 C      0  0  0         999     4
    7.1359    1.5289   25.6780 O      0  0  0           1  1823
    7.4560    0.2550   24.8595 C      0  2  0         999     6
    8.1730    0.5026   23.5170 C      0  0  0         999     7
    8.2948    1.7211   22.9935 C      0  0  0         999     8
    8.8160    1.8445   21.9108 O      0  0  0           1  1621
    7.8162    2.9141   23.6907 C      0  0  0         999    10
    7.9395    4.1693   23.0067 C      0  0  0         999    11
    7.4755    5.3281   23.6561 C      0  0  0         999    12
    7.6026    6.9132   22.8497 Cl     0  0  0         999    13
    8.3356   -0.8834   22.8493 C      0  2  0         999    14
    9.7732   -1.1039   22.4952 C      0  0  0         999    15
   10.3038   -2.4059   22.4891 C      0  0  0         999    16
   11.6551   -2.6144   22.1575 C      0  0  0         999    17
   12.4769   -1.5211   21.8317 C      0  0  0         999    18
   14.1894   -1.7860   21.4116 Cl     0  0  0         999    19
   11.9466   -0.2171   21.8375 C      0  0  0         999    20
   10.5950   -0.0088   22.1682 C      0  0  0         999    21
    7.9066   -1.8996   23.8278 N      0  0  0         999    22
    7.8350   -3.3034   23.5652 C      0  0  0         999    23
    7.5222   -3.5231   22.0909 C      0  0  0         999    24
    7.4538   -5.0144   21.7896 C      0  0  0         999    25
    6.4582   -5.6196   22.5784 O      0  0  0           1  1309
    7.5616   -1.2675   25.1146 C      0  0  0         999    27
    7.3932   -1.8319   26.1693 O      0  0  0         999  1621
    6.5777    7.3292   25.0009 H      0  0  0         999    29
    6.9600    6.6008   26.5599 H      0  0  0         999    30
    5.3648    6.3670   25.8453 H      0  0  0         999    31
    6.3877    3.9161   26.5355 H      0  0  0         999    32
    6.4730    0.1947   24.4162 H      0  0  0         999    33
    8.3643    4.2218   22.0480 H      0  0  0         999    34
    7.7224   -0.9414   21.9621 H      0  0  0         999    35
    9.6911   -3.2233   22.7322 H      0  0  0         999    36
   12.0503   -3.5873   22.1533 H      0  0  0         999    37
   12.5597    0.6000   21.5952 H      0  0  0         999    38
   10.1992    0.9638   22.1711 H      0  0  0         999    39
    7.0531   -3.7421   24.1676 H      0  0  0         999    40
    8.7807   -3.7655   23.8073 H      0  0  0         999    41
    6.5728   -3.0660   21.8544 H      0  0  0         999    42
    8.2970   -3.0713   21.4893 H      0  0  0         999    43
    8.4091   -5.4682   22.0085 H      0  0  0         999    44
    7.2198   -5.1583   20.7451 H      0  0  0         999    45
    6.4461   -6.5544   22.3604 H      0  0  0         999    46
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  3 32  1  0
  4 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 27  1  0
  6 33  1  0
  7  8  2  0
  7 14  1  0
  8 10  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 14 15  1  0
 14 22  1  0
 14 35  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 18 20  2  0
 18 19  1  0
 20 21  1  0
 20 38  1  0
 21 39  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 40  1  0
 23 41  1  0
 24 25  1  0
 24 42  1  0
 24 43  1  0
 25 26  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 28  2  0
M  END
>  <Name>  (280)
PAU-UNI-589039f7-2
 
>  <G-TOT>  (280)
-39.548
 
>  <RESIDUE_1>  (280)
ASN(142)A
 
>  <RESIDUE_2>  (280)
GLU(166)A
 
>  <RESIDUE_3>  (280)
GLN(189)A
 
>  <original SMILES>  (280)
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCCO)C3=O
 
>  <ref_mols>  (280)
x0072_0
 
>  <ref_pdb>  (280)
x1093_0
 
$$$$
ROM-UNK-ef52a3c9-3
  THINK    52020    3D                        ROM-UNK-EF52A3C9-3(17)
 
 45 47                        999 V2000
    8.2024   -1.4154   28.3880 C      0  0  0         999     1
    7.6366   -2.7176   28.9428 C      0  0  0         999     2
    7.9475   -3.8428   28.0030 C      0  0  0         999     3
    8.1167   -5.1561   28.4881 C      0  0  0         999     4
    8.4054   -6.2099   27.6871 N      0  0  0         999     5
    8.5391   -5.9816   26.3573 C      0  0  0         999     6
    8.8378   -6.8636   25.3136 N      0  0  0           1   331
    8.8632   -6.1677   24.1015 C      0  0  0         999     8
    8.5850   -4.8279   24.3783 C      0  0  0         999     9
    8.5117   -3.7134   23.3812 C      0  0  0         999    10
    7.0839   -3.6081   22.8575 C      0  0  0         999    11
    6.9871   -2.5363   21.9148 N      0  0  0         999    12
    6.0896   -2.6172   20.9011 C      0  0  0         999    13
    5.3776   -3.5890   20.7986 O      0  0  0           1  1335
    5.9798   -1.5011   19.9081 C      0  0  0         999    15
    5.5423   -2.0799   18.5501 C      0  0  0         999    16
    5.8023   -1.1176   17.3603 C      0  0  0         999    17
    7.0523   -0.4824   17.4097 O      0  0  0           1  1344
    7.4436    0.1552   18.5966 C      0  0  0         999    19
    7.3150   -0.7402   19.8599 C      0  0  0         999    20
    8.3817   -4.7138   25.7984 C      0  0  0         999    21
    8.0755   -3.6073   26.6219 C      0  0  0         999    22
    7.9808   -0.5989   29.0612 H      0  0  0         999    23
    7.7577   -1.2147   27.4234 H      0  0  0         999    24
    9.2738   -1.5089   28.2768 H      0  0  0         999    25
    6.5652   -2.6257   29.0513 H      0  0  0         999    26
    8.0800   -2.9201   29.9076 H      0  0  0         999    27
    8.0136   -5.3248   29.5195 H      0  0  0         999    28
    9.0035   -7.8144   25.4150 H      0  0  0         999    29
    9.0562   -6.5786   23.1537 H      0  0  0         999    30
    8.7895   -2.7842   23.8586 H      0  0  0         999    31
    9.1855   -3.9151   22.5602 H      0  0  0         999    32
    6.4118   -3.4202   23.6835 H      0  0  0         999    33
    6.8093   -4.5358   22.3753 H      0  0  0         999    34
    7.5602   -1.7568   21.9995 H      0  0  0         999    35
    5.2132   -0.8191   20.2485 H      0  0  0         999    36
    4.4880   -2.3161   18.5891 H      0  0  0         999    37
    6.0913   -2.9946   18.3753 H      0  0  0         999    38
    5.7245   -1.6714   16.4349 H      0  0  0         999    39
    5.0349   -0.3563   17.3651 H      0  0  0         999    40
    8.4693    0.4822   18.4999 H      0  0  0         999    41
    6.8206    1.0277   18.7350 H      0  0  0         999    42
    7.4032   -0.1224   20.7431 H      0  0  0         999    43
    8.1230   -1.4593   19.8580 H      0  0  0         999    44
    7.9481   -2.6457   26.2189 H      0  0  0         999    45
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  2  0
  3 22  1  0
  4  5  1  0
  4 28  1  0
  5  6  2  0
  6 21  1  0
  6  7  1  0
  7  8  1  0
  7 29  1  0
  8  9  2  0
  8 30  1  0
  9 10  1  0
  9 21  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
 12 35  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 20  1  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 19  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  2  0
 22 45  1  0
M  END
>  <Name>  (281)
ROM-UNK-ef52a3c9-3
 
>  <G-TOT>  (281)
-39.506
 
>  <RESIDUE_1>  (281)
CYS(44)A
 
>  <RESIDUE_2>  (281)
GLY(143)A
 
>  <RESIDUE_3>  (281)
SER(144)A
 
>  <original SMILES>  (281)
CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1
 
>  <ref_mols>  (281)
x0104_0,x0107_0,x0434_0
 
>  <ref_pdb>  (281)
x1093_0
 
$$$$
LON-WEI-adc59df6-53
  THINK    52020    3D                        LON-WEI-ADC59DF6-53(1)
 
 60 61                        999 V2000
    5.6763   -1.1071   18.7405 C      0  0  0         999     1
    6.0760   -0.7942   19.9774 C      0  0  0         999     2
    6.3488   -1.8773   20.9741 C      0  0  0         999     3
    6.2073   -3.0355   20.6614 O      0  0  0           1  1335
    6.7545   -1.5585   22.2270 N      0  0  0         999     5
    7.0198   -2.5934   23.1777 C      0  0  0         999     6
    6.8543   -3.9415   22.8146 C      0  0  0         999     7
    7.1142   -4.9600   23.7499 C      0  0  0         999     8
    7.5397   -4.6311   25.0489 C      0  0  0         999     9
    7.8161   -5.7152   26.0436 C      0  0  0         999    10
    8.2590   -5.0983   27.3638 C      0  0  0         999    11
    6.5500   -6.5317   26.2665 C      0  0  0         999    12
    8.9181   -6.6224   25.5125 C      0  0  0         999    13
    7.7056   -3.2816   25.4133 C      0  0  0         999    14
    7.4467   -2.2631   24.4777 C      0  0  0         999    15
    6.9175   -0.1873   22.5987 C      0  1  0         999    16
    8.3180    0.2515   22.3037 C      0  0  0         999    17
    8.5788    0.7202   21.2214 O      0  0  0           1  1621
    9.2857    0.1238   23.2436 N      0  0  0         999    19
   10.6217    0.5447   22.9559 C      0  0  0         999    20
   11.5096    0.2958   24.1681 C      0  0  0         999    21
   11.1556   -0.2440   21.7675 C      0  0  0         999    22
   10.6247    2.0306   22.6214 C      0  0  0         999    23
    6.6464   -0.0336   24.0629 C      0  0  0         999    24
    7.2957    0.9699   24.8104 C      0  0  0         999    25
    7.0953    1.1506   26.1361 N      0  0  0           1  1823
    6.2301    0.3212   26.7673 C      0  0  0         999    27
    5.5356   -0.7038   26.0925 C      0  0  0         999    28
    4.4059   -1.7587   26.9814 Cl     0  0  0         999    29
    5.7401   -0.8877   24.7154 C      0  0  0         999    30
    5.4852   -0.3464   18.0423 H      0  0  0         999    31
    5.5534   -2.1134   18.4673 H      0  0  0         999    32
    6.1989    0.2122   20.2506 H      0  0  0         999    33
    6.5366   -4.1885   21.8448 H      0  0  0         999    34
    6.9902   -5.9665   23.4775 H      0  0  0         999    35
    8.4599   -5.8760   28.0858 H      0  0  0         999    36
    7.4768   -4.4550   27.7388 H      0  0  0         999    37
    9.1552   -4.5171   27.2047 H      0  0  0         999    38
    6.7385   -7.3174   26.9832 H      0  0  0         999    39
    5.7687   -5.8864   26.6399 H      0  0  0         999    40
    6.2364   -6.9691   25.3301 H      0  0  0         999    41
    9.1245   -7.4082   26.2239 H      0  0  0         999    42
    9.8138   -6.0410   25.3510 H      0  0  0         999    43
    8.6018   -7.0601   24.5771 H      0  0  0         999    44
    8.0227   -3.0350   26.3835 H      0  0  0         999    45
    7.5720   -1.2566   24.7493 H      0  0  0         999    46
    6.2239    0.4222   22.0385 H      0  0  0         999    47
    9.0722   -0.2531   24.1115 H      0  0  0         999    48
   11.1394    0.8510   25.0173 H      0  0  0         999    49
   12.5176    0.6127   23.9448 H      0  0  0         999    50
   11.5092   -0.7586   24.4018 H      0  0  0         999    51
   10.5327   -0.0744   20.9017 H      0  0  0         999    52
   12.1646    0.0744   21.5506 H      0  0  0         999    53
   11.1562   -1.2970   22.0076 H      0  0  0         999    54
    9.9972    2.2170   21.7624 H      0  0  0         999    55
   11.6340    2.3464   22.4029 H      0  0  0         999    56
   10.2498    2.5887   23.4666 H      0  0  0         999    57
    7.9667    1.6075   24.3146 H      0  0  0         999    58
    6.0707    0.4461   27.7976 H      0  0  0         999    59
    5.2313   -1.6403   24.1889 H      0  0  0         999    60
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 15 46  1  0
 16 17  1  0
 16 24  1  0
 16 47  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 25  1  0
 24 30  2  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 27 28  2  0
 27 59  1  0
 28 30  1  0
 28 29  1  0
 30 60  1  0
M  END
>  <Name>  (282)
LON-WEI-adc59df6-53
 
>  <G-TOT>  (282)
-39.418
 
>  <RESIDUE_1>  (282)
GLY(143)A
 
>  <RESIDUE_2>  (282)
GLU(166)A
 
>  <RESIDUE_3>  (282)
GLN(189)A
 
>  <original SMILES>  (282)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Cl)c1
 
>  <ref_mols>  (282)
x0072_0
 
>  <ref_pdb>  (282)
x1093_0
 
$$$$
WIL-NOV-649f4ed0-2
  THINK    52020    3D                        WIL-NOV-649F4ED0-2(3)
 
 38 39                        999 V2000
    5.7092   -6.4640   18.9555 N      0  0  0         999     1
    5.5737   -6.4899   20.1979 C      0  0  0         999     2
    5.4112   -6.5211   21.6857 C      0  0  0         999     3
    6.0564   -5.3833   22.2639 N      0  0  0           1  1309
    6.5796   -5.4623   23.5112 C      0  0  0         999     5
    6.5011   -6.4938   24.1351 O      0  0  0         999     6
    7.2549   -4.2711   24.1165 C      0  0  0         999     7
    7.3429   -3.0691   23.3927 C      0  0  0         999     8
    7.9784   -1.9496   23.9606 C      0  0  0         999     9
    8.0671   -0.7276   23.2232 N      0  0  0         999    10
    7.5167   -0.5020   21.8212 C      0  0  0         999    11
    8.6411   -0.0901   20.8802 C      0  0  0         999    12
    9.2853    1.1995   21.3718 O      0  0  0           1  1621
    9.8588    0.9962   22.7678 C      0  0  0         999    14
    8.7502    0.5982   23.7334 C      0  0  0         999    15
    8.5263   -2.0315   25.2530 C      0  0  0         999    16
    8.4387   -3.2346   25.9784 C      0  0  0         999    17
    7.8024   -4.3539   25.4108 C      0  0  0         999    18
    7.6874   -5.9041   26.3474 S      0  0  0         999    19
    9.0051   -6.8298   26.0206 N      0  0  0           1   331
    6.5095   -6.6080   25.9451 O      0  0  0         999    21
    7.6290   -5.6213   27.7480 O      0  0  0         999    22
    5.8579   -7.4234   22.0764 H      0  0  0         999    23
    4.3601   -6.5035   21.9334 H      0  0  0         999    24
    6.1194   -4.5551   21.7630 H      0  0  0         999    25
    6.9342   -3.0067   22.4277 H      0  0  0         999    26
    7.0660   -1.4155   21.4622 H      0  0  0         999    27
    6.7704    0.2781   21.8507 H      0  0  0         999    28
    8.2403    0.0648   19.8894 H      0  0  0         999    29
    9.3853   -0.8721   20.8473 H      0  0  0         999    30
   10.3146    1.9153   23.1052 H      0  0  0         999    31
   10.6051    0.2161   22.7384 H      0  0  0         999    32
    9.1707    0.4313   24.7140 H      0  0  0         999    33
    8.0146    1.3875   23.7848 H      0  0  0         999    34
    9.0006   -1.1959   25.6766 H      0  0  0         999    35
    8.8483   -3.2970   26.9433 H      0  0  0         999    36
    8.9548   -7.6885   26.5308 H      0  0  0         999    37
    9.0365   -7.0276   25.0409 H      0  0  0         999    38
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  8 26  1  0
  9 16  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 20 37  1  0
 20 38  1  0
M  END
>  <Name>  (283)
WIL-NOV-649f4ed0-2
 
>  <G-TOT>  (283)
-39.409
 
>  <RESIDUE_1>  (283)
CYS(44)A
 
>  <RESIDUE_2>  (283)
ASN(142)A
 
>  <RESIDUE_3>  (283)
GLU(166)A
 
>  <original SMILES>  (283)
N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O
 
>  <ref_mols>  (283)
x1086_0
 
>  <ref_pdb>  (283)
x1093_0
 
$$$$
JOH-MEM-5e386bbd-1
  THINK    52020    3D                        JOH-MEM-5E386BBD-1(22)
 
 34 35                        999 V2000
    5.7413    1.6112   16.4252 C      0  0  0         999     1
    6.2807    0.3836   16.8516 O      0  0  0           1  1344
    6.5172    0.4952   18.2340 C      0  0  0         999     3
    6.2051    1.6893   18.9072 C      0  0  0         999     4
    6.4424    1.8017   20.2894 C      0  0  0         999     5
    6.9920    0.7198   20.9995 C      0  0  0         999     6
    7.3174    0.6475   22.4754 N      0  0  0         999     7
    7.8920   -0.7805   22.6775 C      0  0  0         999     8
    8.2794   -1.2631   23.7150 O      0  0  0         999  1823
    7.8714   -1.4667   21.2850 C      0  2  0         999    10
    6.9607   -2.6868   21.3252 C      0  0  0         999    11
    7.4682   -3.6817   22.3607 C      0  0  0         999    12
    6.6104   -4.8250   22.4020 N      0  0  0           1  1309
    6.8651   -5.8809   21.5919 C      0  0  0         999    14
    7.8114   -5.8521   20.8416 O      0  0  0           1   312
    5.9737   -7.0831   21.6266 C      0  0  0         999    16
    7.2918   -0.4265   20.3544 C      0  0  0         999    17
    7.0666   -0.5889   18.9444 C      0  0  0         999    18
    5.5407    1.5775   15.3645 H      0  0  0         999    19
    4.8214    1.8024   16.9578 H      0  0  0         999    20
    6.4460    2.4032   16.6315 H      0  0  0         999    21
    5.7946    2.4980   18.3779 H      0  0  0         999    22
    6.2089    2.6941   20.7910 H      0  0  0         999    23
    7.1946    1.3385   23.1450 H      0  0  0         999    24
    8.8694   -1.7426   20.9782 H      0  0  0         999    25
    5.9593   -2.3778   21.5861 H      0  0  0         999    26
    6.9487   -3.1568   20.3529 H      0  0  0         999    27
    7.4839   -3.2104   23.3324 H      0  0  0         999    28
    8.4682   -3.9935   22.0978 H      0  0  0         999    29
    5.8515   -4.8446   23.0057 H      0  0  0         999    30
    6.3278   -7.8185   20.9193 H      0  0  0         999    31
    4.9671   -6.7908   21.3665 H      0  0  0         999    32
    5.9801   -7.5070   22.6199 H      0  0  0         999    33
    7.3047   -1.4889   18.4587 H      0  0  0         999    34
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 23  1  0
  6 17  2  0
  6  7  1  0
  7  8  1  0
  7 24  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 17  1  0
 10 25  1  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 16  1  0
 14 15  2  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 18  1  0
 18 34  1  0
M  END
>  <Name>  (284)
JOH-MEM-5e386bbd-1
 
>  <G-TOT>  (284)
-39.403
 
>  <RESIDUE_1>  (284)
HIS(41)A
 
>  <RESIDUE_2>  (284)
ASN(142)A
 
>  <RESIDUE_3>  (284)
SER(144)A
 
>  <original SMILES>  (284)
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2
 
>  <ref_mols>  (284)
x0104_0
 
>  <ref_pdb>  (284)
x1093_0
 
$$$$
MUS-SCH-c2f96c06-8
  THINK    52020    3D                        MUS-SCH-C2F96C06-8(1)
 
 35 37                        999 V2000
    5.5015   -3.9573   20.4393 O      0  0  0           1  1335
    5.7190   -2.6627   20.9461 C      0  0  0         999     2
    6.0863   -1.7404   19.8254 C      0  0  0         999     3
    5.6013   -1.9544   18.5230 C      0  0  0         999     4
    5.9651   -1.0511   17.5035 C      0  0  0         999     5
    6.7692    0.0164   17.7138 N      0  0  0           1  1344
    7.2453    0.2167   18.9664 C      0  0  0         999     7
    6.9252   -0.6356   20.0430 C      0  0  0         999     8
    7.4759   -0.3647   21.4088 C      0  0  0         999     9
    7.2576   -1.1068   22.5761 N      0  0  0         999    10
    7.9630   -0.4957   23.6150 C      0  0  0         999    11
    8.6063    0.5862   23.1499 N      0  0  0         999    12
    8.3157    0.6805   21.7908 C      0  0  0         999    13
    8.8300    1.7474   20.8749 C      0  0  0         999    14
    9.0407    3.0073   21.6553 C      0  0  0         999    15
   10.2049    3.4106   22.3214 N      0  0  0           1  1624
    9.9559    4.6496   22.9156 C      0  0  0         999    17
    8.6976    5.0335   22.6509 N      0  0  0         999    18
    8.1200    4.0308   21.8749 C      0  0  0         999    19
    6.7169    4.0501   21.3527 C      0  0  0         999    20
    6.1213    2.3755   21.2096 Cl     0  0  0         999    21
    5.2688   -4.5215   21.1804 H      0  0  0         999    22
    4.8169   -2.3072   21.4219 H      0  0  0         999    23
    6.5211   -2.6885   21.6687 H      0  0  0         999    24
    4.9788   -2.7735   18.3132 H      0  0  0         999    25
    5.5942   -1.2145   16.5349 H      0  0  0         999    26
    7.8764    1.0374   19.1419 H      0  0  0         999    27
    6.7121   -1.9053   22.6505 H      0  0  0         999    28
    7.9864   -0.8319   24.6096 H      0  0  0         999    29
    9.7683    1.4298   20.4449 H      0  0  0         999    30
    8.1126    1.9249   20.0873 H      0  0  0         999    31
   11.0382    2.9161   22.3627 H      0  0  0         999    32
   10.6486    5.1979   23.4833 H      0  0  0         999    33
    6.0864    4.5983   22.0369 H      0  0  0         999    34
    6.6980    4.5248   20.3832 H      0  0  0         999    35
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 25  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  2  0
 11 29  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 30  1  0
 14 31  1  0
 15 19  2  0
 15 16  1  0
 16 17  1  0
 16 32  1  0
 17 18  2  0
 17 33  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 34  1  0
 20 35  1  0
M  END
>  <Name>  (285)
MUS-SCH-c2f96c06-8
 
>  <G-TOT>  (285)
-39.362
 
>  <RESIDUE_1>  (285)
GLY(143)A
 
>  <RESIDUE_2>  (285)
SER(144)A
 
>  <RESIDUE_3>  (285)
GLU(166)A
 
>  <original SMILES>  (285)
OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl
 
>  <ref_mols>  (285)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (285)
x1093_0
 
$$$$
NIM-UNI-310206f0-49
  THINK    52020    3D                        NIM-UNI-310206F0-49(1)
 
 60 64                        999 V2000
    5.9397   -0.2829   16.3618 O      0  0  0           1  1344
    5.7974    0.5956   17.1786 C      0  0  0         999     2
    6.1915    0.4000   18.4599 N      0  0  0         999     3
    6.0335    1.4357   19.4914 C      0  0  0         999     4
    5.3355    0.8822   20.7524 C      0  0  0         999     5
    5.9381   -0.3907   21.1676 N      0  0  0         999     6
    6.4003   -0.6127   22.5025 C      0  0  0         999     7
    6.2864    0.4067   23.4640 C      0  0  0         999     8
    5.7276    1.6205   23.1193 F      0  0  0         999     9
    6.7415    0.1901   24.7776 C      0  0  0         999    10
    7.3109   -1.0459   25.1306 C      0  0  0         999    11
    7.7735   -1.2656   26.4658 N      0  0  0         999    12
    8.3258   -2.4558   26.8042 C      0  0  0         999    13
    8.7427   -2.6315   27.9243 O      0  0  0         999    14
    8.4193   -3.5528   25.7899 C      0  0  0         999    15
    8.3720   -4.8810   26.4791 C      0  0  0         999    16
    8.9616   -6.0608   26.0271 C      0  0  0         999    17
    8.6710   -7.0560   26.9636 N      0  0  0           1   331
    7.9119   -6.5158   28.0051 C      0  0  0         999    19
    7.3734   -7.0768   29.1762 C      0  0  0         999    20
    6.6313   -6.2762   30.0643 C      0  0  0         999    21
    6.4271   -4.9143   29.7812 C      0  0  0         999    22
    6.9657   -4.3518   28.6086 C      0  0  0         999    23
    7.7087   -5.1521   27.7214 C      0  0  0         999    24
    7.6529   -0.2293   27.4438 C      0  0  0         999    25
    8.1062   -0.4899   28.6963 N      0  0  0         999    26
    7.9946    0.4950   29.6162 C      0  0  0         999    27
    7.4311    1.7467   29.2953 C      0  0  0         999    28
    6.9830    1.9279   27.9709 C      0  0  0         999    29
    7.0935    0.9435   27.0520 N      0  0  0           1  1823
    7.4256   -2.0670   24.1683 C      0  0  0         999    31
    6.9694   -1.8507   22.8551 C      0  0  0         999    32
    7.0802   -2.8526   21.9125 F      0  0  0         999    33
    6.0365   -1.4205   20.1268 C      0  0  0         999    34
    6.8036   -0.8614   18.9039 C      0  0  0         999    35
    5.1858    1.9009   16.7751 C      0  0  0         999    36
    4.3046    2.6033   18.1570 Cl     0  0  0         999    37
    5.4491    2.2508   19.0903 H      0  0  0         999    38
    7.0094    1.8074   19.7665 H      0  0  0         999    39
    5.4275    1.5993   21.5549 H      0  0  0         999    40
    4.2889    0.7245   20.5370 H      0  0  0         999    41
    6.6558    0.9520   25.4950 H      0  0  0         999    42
    7.5905   -3.4763   25.1016 H      0  0  0         999    43
    9.3483   -3.4622   25.2465 H      0  0  0         999    44
    9.5203   -6.1792   25.1460 H      0  0  0         999    45
    8.9535   -7.9818   26.9002 H      0  0  0         999    46
    7.5252   -8.0938   29.3890 H      0  0  0         999    47
    6.2296   -6.6964   30.9386 H      0  0  0         999    48
    5.8734   -4.3172   30.4439 H      0  0  0         999    49
    6.8132   -3.3350   28.3961 H      0  0  0         999    50
    8.3365    0.3229   30.5940 H      0  0  0         999    51
    7.3485    2.5103   30.0113 H      0  0  0         999    52
    6.5553    2.8457   27.6932 H      0  0  0         999    53
    7.8513   -2.9902   24.4309 H      0  0  0         999    54
    6.5638   -2.2774   20.5194 H      0  0  0         999    55
    5.0442   -1.7186   19.8221 H      0  0  0         999    56
    6.7667   -1.5804   18.0988 H      0  0  0         999    57
    7.8329   -0.6831   19.1779 H      0  0  0         999    58
    5.9647    2.5812   16.4635 H      0  0  0         999    59
    4.5004    1.7393   15.9561 H      0  0  0         999    60
  1  2  2  0
  2 36  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  4 38  1  0
  4 39  1  0
  5  6  1  0
  5 40  1  0
  5 41  1  0
  6  7  1  0
  6 34  1  0
  7  8  1  0
  7 32  2  0
  8 10  2  0
  8  9  1  0
 10 11  1  0
 10 42  1  0
 11 31  2  0
 11 12  1  0
 12 13  1  0
 12 25  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 45  1  0
 18 19  1  0
 18 46  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 47  1  0
 21 22  1  0
 21 48  1  0
 22 23  2  0
 22 49  1  0
 23 24  1  0
 23 50  1  0
 25 26  2  0
 25 30  1  0
 26 27  1  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
 31 32  1  0
 31 54  1  0
 32 33  1  0
 34 35  1  0
 34 55  1  0
 34 56  1  0
 35 57  1  0
 35 58  1  0
 36 37  1  0
 36 59  1  0
 36 60  1  0
M  END
>  <Name>  (286)
NIM-UNI-310206f0-49
 
>  <G-TOT>  (286)
-39.356
 
>  <RESIDUE_1>  (286)
CYS(44)A
 
>  <RESIDUE_2>  (286)
SER(144)A
 
>  <RESIDUE_3>  (286)
GLN(189)A
 
>  <original SMILES>  (286)
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1
 
>  <ref_mols>  (286)
x0770_0
 
>  <ref_pdb>  (286)
x1093_0
 
$$$$
JOR-UNI-2fc98d0b-3
  THINK    52020    3D                        JOR-UNI-2FC98D0B-3(16)
 
 46 48                        999 V2000
    6.4539   -2.6393   20.7944 O      0  0  0           1  1335
    6.5888   -1.7987   21.6513 C      0  0  0         999     2
    6.6714   -0.4900   21.3096 N      0  0  0         999     3
    6.5773   -0.1023   19.9364 C      0  0  0         999     4
    6.6606    1.2526   19.5768 C      0  0  0         999     5
    6.5552    1.5814   18.2139 C      0  0  0         999     6
    6.3847    0.5445   17.2741 C      0  0  0         999     7
    6.3094   -0.7613   17.6197 N      0  0  0           1  1344
    6.4001   -1.0777   18.9337 C      0  0  0         999     9
    6.6576   -2.1643   22.9543 N      0  0  0         999    10
    6.8116   -1.1685   23.9690 C      0  0  0         999    11
    7.5550   -0.0423   23.4386 N      0  0  0         999    12
    8.8769   -0.5097   23.0048 C      0  0  0         999    13
    9.7340    0.6554   22.4703 C      0  0  0         999    14
    9.7706    1.8760   23.4039 C      0  0  0         999    15
   10.2967    2.9767   22.7029 O      0  0  0           1  1624
    8.3822    2.2470   23.9565 C      0  0  0         999    17
    7.5507    1.0390   24.4329 C      0  0  0         999    18
    6.5760   -3.5457   23.3146 C      0  0  0         999    19
    6.6565   -3.9254   24.6659 C      0  0  0         999    20
    6.5774   -5.2844   25.0218 C      0  0  0         999    21
    6.4179   -6.2646   24.0265 C      0  0  0         999    22
    6.3374   -5.8854   22.6733 C      0  0  0         999    23
    6.1365   -7.1274   21.4100 Cl     0  0  0         999    24
    6.4154   -4.5263   22.3175 C      0  0  0         999    25
    6.7942    0.1838   21.9965 H      0  0  0         999    26
    6.7974    1.9977   20.3038 H      0  0  0         999    27
    6.6029    2.5826   17.9011 H      0  0  0         999    28
    6.3128    0.7977   16.2577 H      0  0  0         999    29
    6.3362   -2.0870   19.2161 H      0  0  0         999    30
    5.8375   -0.8341   24.2941 H      0  0  0         999    31
    7.3459   -1.5894   24.8079 H      0  0  0         999    32
    8.7557   -1.2488   22.2268 H      0  0  0         999    33
    9.3830   -0.9625   23.8446 H      0  0  0         999    34
   10.7428    0.3052   22.3088 H      0  0  0         999    35
    9.3272    0.9675   21.5198 H      0  0  0         999    36
   10.4234    1.6538   24.2350 H      0  0  0         999    37
   10.3089    3.7237   23.3058 H      0  0  0         999    38
    8.5038    2.9364   24.7790 H      0  0  0         999    39
    7.8310    2.7486   23.1748 H      0  0  0         999    40
    6.5334    1.3550   24.6106 H      0  0  0         999    41
    7.9692    0.6676   25.3568 H      0  0  0         999    42
    6.7754   -3.1943   25.4101 H      0  0  0         999    43
    6.6375   -5.5667   26.0313 H      0  0  0         999    44
    6.3590   -7.2787   24.2924 H      0  0  0         999    45
    6.3538   -4.2435   21.3082 H      0  0  0         999    46
  1  2  2  0
  2  3  1  0
  2 10  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 19  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 17  1  0
 15 16  1  0
 15 37  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 25  1  0
 23 24  1  0
 25 46  1  0
M  END
>  <Name>  (287)
JOR-UNI-2fc98d0b-3
 
>  <G-TOT>  (287)
-39.344
 
>  <RESIDUE_1>  (287)
GLY(143)A
 
>  <RESIDUE_2>  (287)
SER(144)A
 
>  <RESIDUE_3>  (287)
GLU(166)A
 
>  <original SMILES>  (287)
O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1
 
>  <ref_mols>  (287)
x0387_0,x0434_0,x0991_0
 
>  <ref_pdb>  (287)
x1093_0
 
$$$$
WAR-XCH-b72a1bbc-44
  THINK    52020    3D                        WAR-XCH-B72A1BBC-44(30)
 
 47 49                        999 V2000
    6.1934   -5.2234   22.9152 N      0  0  0           1  1309
    7.5415   -5.0555   21.9910 S      0  0  0         999     2
    8.6444   -5.6784   22.6546 O      0  0  0         999   312
    7.3343   -5.6677   20.7154 O      0  0  0           1   312
    7.8986   -3.2891   21.7754 C      0  0  0         999     5
    9.2255   -2.8546   21.6106 C      0  0  0         999     6
    9.5028   -1.4853   21.4441 C      0  0  0         999     7
    8.4536   -0.5495   21.4421 C      0  0  0         999     8
    8.7361    0.8421   21.2729 N      0  0  0         999     9
    7.6741    1.8544   21.2401 C      0  0  0         999    10
    7.9158    2.9526   22.2952 C      0  0  0         999    11
    9.3401    3.5302   22.2725 C      0  0  0         999    12
    9.5728    4.3342   23.5448 C      0  0  0         999    13
   10.8937    4.8824   23.5422 N      0  0  0           3  1624
   11.1434    6.1233   24.2075 C      0  0  0         999    15
   12.4353    6.6779   24.1986 C      0  0  0         999    16
   12.6826    7.8983   24.8537 C      0  0  0         999    17
   11.6380    8.5649   25.5181 C      0  0  0         999    18
   11.8809    9.7618   26.1603 F      0  0  0         999    19
   10.3443    8.0103   25.5275 C      0  0  0         999    20
   10.0968    6.7905   24.8715 C      0  0  0         999    21
   10.4239    2.4425   22.1581 C      0  0  0         999    22
   10.1079    1.3453   21.1218 C      0  0  0         999    23
    7.1247   -0.9836   21.6071 C      0  0  0         999    24
    6.8472   -2.3530   21.7727 C      0  0  0         999    25
    5.9846   -6.1931   23.0423 H      0  0  0         999    26
    6.3474   -4.7977   23.8068 H      0  0  0         999    27
   10.0099   -3.5524   21.6120 H      0  0  0         999    28
   10.4943   -1.1621   21.3210 H      0  0  0         999    29
    6.7232    1.3795   21.4316 H      0  0  0         999    30
    7.6500    2.3074   20.2599 H      0  0  0         999    31
    7.2084    3.7535   22.1384 H      0  0  0         999    32
    7.7372    2.5290   23.2726 H      0  0  0         999    33
    9.4284    4.1941   21.4252 H      0  0  0         999    34
    8.8522    5.1370   23.5980 H      0  0  0         999    35
    9.4544    3.6892   24.4029 H      0  0  0         999    36
   11.6152    4.4155   23.0923 H      0  0  0         999    37
   13.2162    6.1810   23.7028 H      0  0  0         999    38
   13.6478    8.3115   24.8463 H      0  0  0         999    39
    9.5637    8.5071   26.0240 H      0  0  0         999    40
    9.1313    6.3777   24.8774 H      0  0  0         999    41
   11.3638    2.9085   21.9012 H      0  0  0         999    42
   10.5333    1.9724   23.1242 H      0  0  0         999    43
   10.8026    0.5278   21.2460 H      0  0  0         999    44
   10.2234    1.7562   20.1296 H      0  0  0         999    45
    6.3405   -0.2854   21.6064 H      0  0  0         999    46
    5.8558   -2.6768   21.8942 H      0  0  0         999    47
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8 24  2  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 22  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 18 20  2  0
 18 19  1  0
 20 21  1  0
 20 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 25 47  1  0
M  END
>  <Name>  (288)
WAR-XCH-b72a1bbc-44
 
>  <G-TOT>  (288)
-39.276
 
>  <RESIDUE_1>  (288)
HIS(41)A
 
>  <RESIDUE_2>  (288)
ASN(142)A
 
>  <RESIDUE_3>  (288)
GLU(166)A
 
>  <original SMILES>  (288)
NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1
 
>  <ref_mols>  (288)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (288)
x1093_0
 
$$$$
NIC-BIO-7d400292-2
  THINK    52020    3D                        NIC-BIO-7D400292-2(6)
 
 43 44                        999 V2000
    7.1302    2.9843   27.1970 C      0  0  0         999     1
    7.1414    2.2345   25.9039 C      0  0  0         999     2
    7.0310    1.0320   25.9023 O      0  0  0           1  1823
    7.2731    2.9042   24.7340 N      0  0  0         999     4
    7.2807    2.1780   23.5045 C      0  2  0         999     5
    6.7068    3.0523   22.3987 C      0  0  0         999     6
    6.7116    2.2979   21.1065 C      0  0  0         999     7
    5.7297    2.5613   20.1361 C      0  0  0         999     8
    5.7341    1.8516   18.9200 C      0  0  0         999     9
    6.7207    0.8803   18.6751 C      0  0  0         999    10
    6.7246    0.1715   17.4604 O      0  0  0           1  1344
    7.7047    0.6171   19.6473 C      0  0  0         999    12
    8.6724   -0.3376   19.4092 F      0  0  0         999    13
    7.7005    1.3267   20.8623 C      0  0  0         999    14
    8.6840    1.7847   23.1691 C      0  0  0         999    15
    9.1202    0.7305   23.5676 O      0  0  0         999    16
    9.4632    2.6049   22.4222 N      0  0  0           1  1624
   10.8036    2.2238   22.1033 C      0  0  0         999    18
   11.6524    3.4460   21.9563 C      0  0  0         999    19
   12.7533    3.4350   21.0834 C      0  0  0         999    20
   13.5541    4.5832   20.9447 C      0  0  0         999    21
   13.2528    5.7432   21.6793 C      0  0  0         999    22
   14.2668    7.1976   21.5028 Cl     0  0  0         999    23
   12.1500    5.7543   22.5528 C      0  0  0         999    24
   11.3499    4.6071   22.6915 C      0  0  0         999    25
    7.2389    4.0409   27.0043 H      0  0  0         999    26
    7.9492    2.6445   27.8136 H      0  0  0         999    27
    6.1978    2.8050   27.7081 H      0  0  0         999    28
    7.3621    3.8706   24.7310 H      0  0  0         999    29
    6.6752    1.2897   23.6101 H      0  0  0         999    30
    5.6930    3.3299   22.6487 H      0  0  0         999    31
    7.3077    3.9440   22.2954 H      0  0  0         999    32
    4.9921    3.2863   20.3181 H      0  0  0         999    33
    4.9991    2.0491   18.1957 H      0  0  0         999    34
    7.4670   -0.4351   17.4920 H      0  0  0         999    35
    8.4351    1.1301   21.5868 H      0  0  0         999    36
    9.1100    3.4501   22.1037 H      0  0  0         999    37
   11.1972    1.6061   22.8968 H      0  0  0         999    38
   10.8083    1.6673   21.1781 H      0  0  0         999    39
   12.9795    2.5697   20.5352 H      0  0  0         999    40
   14.3754    4.5745   20.2931 H      0  0  0         999    41
   11.9250    6.6210   23.1029 H      0  0  0         999    42
   10.5264    4.6166   23.3418 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 15  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 11  1  0
 11 35  1  0
 12 14  1  0
 12 13  1  0
 14 36  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 24  2  0
 22 23  1  0
 24 25  1  0
 24 42  1  0
 25 43  1  0
M  END
>  <Name>  (289)
NIC-BIO-7d400292-2
 
>  <G-TOT>  (289)
-39.272
 
>  <RESIDUE_1>  (289)
SER(144)A
 
>  <RESIDUE_2>  (289)
GLU(166)A
 
>  <RESIDUE_3>  (289)
GLN(189)A
 
>  <original SMILES>  (289)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1
 
>  <ref_mols>  (289)
x0967_0
 
>  <ref_pdb>  (289)
x1093_0
 
$$$$
MED-UNK-7e7dab56-1
  THINK    52020    3D                        MED-UNK-7E7DAB56-1(1)
 
 31 32                        999 V2000
    4.7809    0.5165   18.4330 N      0  0  0         999     1
    6.2198   -0.2060   18.1061 S      0  0  0         999     2
    5.9846   -1.3987   17.3531 O      0  0  0           1  1344
    7.0505    0.6847   17.3567 O      0  0  0         999     4
    7.0357   -0.6408   19.6680 C      0  0  0         999     5
    7.9008    0.2772   20.2891 C      0  0  0         999     6
    8.5340   -0.0596   21.4996 C      0  0  0         999     7
    9.4547    0.9190   22.1597 C      0  0  0         999     8
    9.6538    1.9972   21.6530 O      0  0  0           1  1621
   10.0882    0.5828   23.3702 O      0  0  0         999    10
    8.3025   -1.3145   22.0899 C      0  0  0         999    11
    9.1776   -1.7791   23.7625 Br     0  0  0         999    12
    7.4366   -2.2342   21.4686 C      0  0  0         999    13
    7.1902   -3.5710   22.0956 C      0  0  0         999    14
    7.7345   -3.8603   23.1346 O      0  0  0         999    15
    6.3566   -4.4566   21.4980 N      0  0  0           1  1309
    6.1214   -5.7334   22.0969 C      0  1  0         999    17
    5.8203   -6.7991   21.0473 C      0  0  0         999    18
    4.6861   -6.2020   21.8747 C      0  2  0         999    19
    4.2741   -7.0655   22.8691 F      0  0  0         999    20
    6.8026   -1.8971   20.2588 C      0  0  0         999    21
    4.3199    0.7617   17.5803 H      0  0  0         999    22
    4.2039   -0.1138   18.9525 H      0  0  0         999    23
    8.0744    1.2146   19.8494 H      0  0  0         999    24
   10.6280    1.3350   23.6236 H      0  0  0         999    25
    5.9196   -4.2242   20.6638 H      0  0  0         999    26
    6.6404   -6.0048   23.0043 H      0  0  0         999    27
    5.8414   -6.3898   20.0482 H      0  0  0         999    28
    6.1276   -7.8207   21.2158 H      0  0  0         999    29
    3.9714   -5.5406   21.4077 H      0  0  0         999    30
    6.1556   -2.5827   19.7962 H      0  0  0         999    31
  1  2  1  0
  1 22  1  0
  1 23  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 21  2  0
  6  7  2  0
  6 24  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  8 10  1  0
 10 25  1  0
 11 13  2  0
 11 12  1  0
 13 14  1  0
 13 21  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 17 19  1  0
 17 27  1  0
 18 19  1  0
 18 28  1  0
 18 29  1  0
 19 20  1  0
 19 30  1  0
 21 31  1  0
M  END
>  <Name>  (290)
MED-UNK-7e7dab56-1
 
>  <G-TOT>  (290)
-39.266
 
>  <RESIDUE_1>  (290)
ASN(142)A
 
>  <RESIDUE_2>  (290)
SER(144)A
 
>  <RESIDUE_3>  (290)
GLU(166)A
 
>  <original SMILES>  (290)
NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1
 
>  <ref_mols>  (290)
x0946_0
 
>  <ref_pdb>  (290)
x1093_0
 
$$$$
LON-WEI-adc59df6-94
  THINK    52020    3D                        LON-WEI-ADC59DF6-94(11)
 
 64 66                        999 V2000
    5.7477    0.3048   20.9922 C      0  0  0         999     1
    6.9171    0.8318   20.6150 C      0  0  0         999     2
    8.1108    0.7239   21.5121 C      0  0  0         999     3
    9.1698    1.1916   21.1671 O      0  0  0           1  1621
    8.0032    0.1016   22.7109 N      0  0  0         999     5
    9.1499    0.0063   23.5599 C      0  0  0         999     6
    9.9058   -1.2787   23.2479 C      0  0  0         999     7
   11.1504   -1.3756   24.1202 C      0  0  0         999     8
   12.0656   -0.1873   23.8560 C      0  0  0         999     9
   13.3404   -0.3026   24.7172 C      0  0  0         999    10
   14.5069   -0.6944   23.7857 C      0  0  0         999    11
   13.9593   -0.7271   22.3427 C      0  0  0         999    12
   12.5162   -0.1882   22.3813 C      0  0  0         999    13
   11.3379    1.1117   24.1759 C      0  0  0         999    14
   10.0957    1.2411   23.3043 C      0  0  0         999    15
    6.7526   -0.4555   23.1239 C      0  1  0         999    16
    6.6518   -0.4141   24.6169 C      0  0  0         999    17
    7.2175    0.4617   25.2270 O      0  0  0           1  1823
    5.9316   -1.3517   25.2788 N      0  0  0         999  1309
    5.8390   -1.3069   26.7051 C      0  0  0         999    20
    4.9791   -2.4628   27.1993 C      0  0  0         999    21
    7.2336   -1.4210   27.3063 C      0  0  0         999    22
    5.2090    0.0126   27.1315 C      0  0  0         999    23
    6.6632   -1.8756   22.6588 C      0  0  0         999    24
    7.1389   -2.9173   23.4716 C      0  0  0         999    25
    7.0378   -4.2326   22.9854 C      0  0  0         999    26
    6.4568   -4.4481   21.7191 C      0  0  0         999    27
    5.9939   -3.4453   20.9379 N      0  0  0           1  1335
    6.1008   -2.1769   21.4014 C      0  0  0         999    29
    4.9105    0.3805   20.3630 H      0  0  0         999    30
    5.6664   -0.1847   21.9175 H      0  0  0         999    31
    6.9983    1.3213   19.6897 H      0  0  0         999    32
    8.8355   -0.0008   24.5931 H      0  0  0         999    33
    9.2657   -2.1267   23.4416 H      0  0  0         999    34
   10.1965   -1.2796   22.2078 H      0  0  0         999    35
   11.6769   -2.2907   23.8925 H      0  0  0         999    36
   10.8594   -1.3793   25.1603 H      0  0  0         999    37
   13.5515    0.6504   25.1793 H      0  0  0         999    38
   13.2051   -1.0586   25.4765 H      0  0  0         999    39
   15.2913    0.0445   23.8581 H      0  0  0         999    40
   14.8883   -1.6671   24.0591 H      0  0  0         999    41
   14.5651   -0.0939   21.7115 H      0  0  0         999    42
   13.9664   -1.7397   21.9670 H      0  0  0         999    43
   11.8721   -0.8371   21.8064 H      0  0  0         999    44
   12.4838    0.8150   21.9826 H      0  0  0         999    45
   11.9963    1.9468   23.9872 H      0  0  0         999    46
   11.0473    1.1127   25.2160 H      0  0  0         999    47
    9.5732    2.1520   23.5566 H      0  0  0         999    48
   10.3847    1.2661   22.2640 H      0  0  0         999    49
    5.9441    0.1160   22.6926 H      0  0  0         999    50
    5.4788   -2.0533   24.7852 H      0  0  0         999    51
    3.9870   -2.3913   26.7785 H      0  0  0         999    52
    4.9146   -2.4260   28.2768 H      0  0  0         999    53
    5.4290   -3.3976   26.8992 H      0  0  0         999    54
    7.8521   -0.6053   26.9620 H      0  0  0         999    55
    7.1632   -1.3870   28.3835 H      0  0  0         999    56
    7.6775   -2.3586   27.0059 H      0  0  0         999    57
    5.8123    0.8387   26.7852 H      0  0  0         999    58
    5.1413    0.0454   28.2088 H      0  0  0         999    59
    4.2186    0.0900   26.7078 H      0  0  0         999    60
    7.5575   -2.7198   24.4141 H      0  0  0         999    61
    7.3893   -5.0410   23.5559 H      0  0  0         999    62
    6.3797   -5.4338   21.3656 H      0  0  0         999    63
    5.7517   -1.3887   20.8019 H      0  0  0         999    64
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  8 37  1  0
  9 10  1  0
  9 13  1  0
  9 14  1  0
 10 11  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 11 41  1  0
 12 13  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 15  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 17  1  0
 16 24  1  0
 16 50  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 51  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 61  1  0
 26 27  1  0
 26 62  1  0
 27 28  2  0
 27 63  1  0
 28 29  1  0
 29 64  1  0
M  END
>  <Name>  (291)
LON-WEI-adc59df6-94
 
>  <G-TOT>  (291)
-39.2
 
>  <RESIDUE_1>  (291)
GLY(143)A
 
>  <RESIDUE_2>  (291)
GLU(166)A
 
>  <RESIDUE_3>  (291)
GLN(189)A
 
>  <original SMILES>  (291)
C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (291)
x0072_0
 
>  <ref_pdb>  (291)
x1093_0
 
$$$$
LON-WEI-b8d98729-38
  THINK    52020    3D                        LON-WEI-B8D98729-38(1)
 
 54 57                        999 V2000
    3.3922    3.3153   20.2481 C      0  0  0         999     1
    4.3212    2.4526   20.6730 C      0  0  0         999     2
    5.4901    2.9415   21.4704 C      0  0  0         999     3
    5.5961    4.1168   21.7279 O      0  0  0         999     4
    6.4290    2.0656   21.9029 N      0  0  0         999     5
    6.3019    0.6740   21.6002 C      0  0  0         999     6
    5.2123    0.2163   20.8385 C      0  0  0         999     7
    5.0863   -1.1533   20.5411 C      0  0  0         999     8
    6.0501   -2.0660   21.0051 C      0  0  0         999     9
    6.0525   -3.4529   20.7868 N      0  0  0           1  1335
    7.1129   -3.9887   21.3720 C      0  0  0         999    11
    8.1129   -2.8967   22.1776 S      0  0  0         999    12
    7.1177   -1.6169   21.7514 C      0  0  0         999    13
    7.2677   -0.2391   22.0641 C      0  0  0         999    14
    7.5470    2.5330   22.6623 C      0  1  0         999    15
    8.7365    1.6643   22.3939 C      0  0  0         999    16
    8.8438    1.1174   21.3222 O      0  0  0           1  1621
    9.6851    1.4932   23.3461 N      0  0  0         999    18
   10.8191    0.6620   23.0839 C      0  0  0         999    19
   10.9471    0.0197   21.8398 C      0  0  0         999    20
   12.0615   -0.7989   21.5807 C      0  0  0         999    21
   13.0490   -0.9757   22.5659 C      0  0  0         999    22
   12.9218   -0.3329   23.8117 C      0  0  0         999    23
   13.9721   -0.5212   24.8617 C      0  0  0         999    24
   14.6037   -1.8990   24.7129 C      0  0  0         999    25
   11.8078    0.4865   24.0702 C      0  0  0         999    26
    7.2135    2.4825   24.1205 C      0  0  0         999    27
    6.6201    3.5892   24.7495 C      0  0  0         999    28
    6.3335    3.4928   26.1226 C      0  0  0         999    29
    6.6402    2.2952   26.8001 C      0  0  0         999    30
    7.2074    1.2272   26.1938 N      0  0  0           1  1823
    7.4932    1.3232   24.8730 C      0  0  0         999    32
    2.5729    2.9709   19.6889 H      0  0  0         999    33
    3.4822    4.3366   20.4731 H      0  0  0         999    34
    4.2313    1.4311   20.4476 H      0  0  0         999    35
    4.4920    0.8969   20.4915 H      0  0  0         999    36
    4.2719   -1.4938   19.9724 H      0  0  0         999    37
    7.3157   -5.0184   21.3370 H      0  0  0         999    38
    8.0859    0.0930   22.6322 H      0  0  0         999    39
    7.7736    3.5505   22.3798 H      0  0  0         999    40
    9.5953    1.9341   24.2054 H      0  0  0         999    41
   10.2101    0.1510   21.1033 H      0  0  0         999    42
   12.1559   -1.2780   20.6512 H      0  0  0         999    43
   13.8806   -1.5866   22.3721 H      0  0  0         999    44
   14.7331    0.2362   24.7474 H      0  0  0         999    45
   13.5223   -0.4351   25.8397 H      0  0  0         999    46
   15.3626   -2.0409   25.4683 H      0  0  0         999    47
   15.0523   -1.9840   23.7345 H      0  0  0         999    48
   13.8417   -2.6565   24.8246 H      0  0  0         999    49
   11.7138    0.9668   24.9990 H      0  0  0         999    50
    6.3970    4.4619   24.2103 H      0  0  0         999    51
    5.8984    4.2995   26.6346 H      0  0  0         999    52
    6.4178    2.2290   27.8241 H      0  0  0         999    53
    7.9401    0.5039   24.3919 H      0  0  0         999    54
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  7 36  1  0
  8  9  2  0
  8 37  1  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 38  1  0
 12 13  1  0
 13 14  2  0
 14 39  1  0
 15 16  1  0
 15 27  1  0
 15 40  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 41  1  0
 19 20  1  0
 19 26  2  0
 20 21  2  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 51  1  0
 29 30  1  0
 29 52  1  0
 30 31  2  0
 30 53  1  0
 31 32  1  0
 32 54  1  0
M  END
>  <Name>  (292)
LON-WEI-b8d98729-38
 
>  <G-TOT>  (292)
-39.198
 
>  <RESIDUE_1>  (292)
GLY(143)A
 
>  <RESIDUE_2>  (292)
GLU(166)A
 
>  <RESIDUE_3>  (292)
GLN(189)A
 
>  <original SMILES>  (292)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1
 
>  <ref_mols>  (292)
x0072_0
 
>  <ref_pdb>  (292)
x1093_0
 
$$$$
CHA-MCP-85291e1d-7
  THINK    52020    3D                        CHA-MCP-85291E1D-7(26)
 
 44 45                        999 V2000
    6.1228   -7.4245   21.5520 C      0  0  0         999     1
    6.8831   -6.1341   21.5255 C      0  0  0         999     2
    7.6362   -5.8947   20.6109 O      0  0  0           1   312
    6.7267   -5.2341   22.5278 N      0  0  0           1  1309
    7.4578   -4.0053   22.4929 C      0  0  0         999     5
    8.7968   -4.1747   23.2001 C      0  0  0         999     6
    9.5578   -2.8861   23.1518 C      0  0  0         999     7
   10.9642   -2.8989   23.1472 C      0  0  0         999     8
   11.6801   -1.6878   23.1029 C      0  0  0         999     9
   10.9900   -0.4635   23.0625 C      0  0  0         999    10
    9.5814   -0.4494   23.0670 C      0  0  0         999    11
    8.8451    0.8540   23.0254 C      0  0  0         999    12
    9.6602    1.8688   22.2847 C      0  0  0         999    13
    9.5187    1.9906   21.0908 O      0  0  0           1  1621
   10.5516    2.6452   22.9492 N      0  0  0         999    15
   11.3282    3.6133   22.2372 C      0  0  0         999    16
   11.6619    4.7575   23.1439 C      0  0  0         999    17
   10.7999    5.8638   23.2341 C      0  0  0         999    18
   11.1627    6.9142   24.0977 C      0  0  0         999    19
   12.3590    6.8060   24.8377 C      0  0  0         999    20
   13.1867    5.7377   24.7543 N      0  0  0         999  1339
   12.8434    4.7303   23.9156 C      0  0  0         999    22
    8.8659   -1.6607   23.1107 C      0  0  0         999    23
    5.5041   -7.4641   22.4370 H      0  0  0         999    24
    6.8186   -8.2503   21.5634 H      0  0  0         999    25
    5.4979   -7.4917   20.6729 H      0  0  0         999    26
    6.1225   -5.4229   23.2634 H      0  0  0         999    27
    6.8857   -3.2335   22.9885 H      0  0  0         999    28
    7.6297   -3.7192   21.4652 H      0  0  0         999    29
    8.6257   -4.4527   24.2301 H      0  0  0         999    30
    9.3685   -4.9491   22.7085 H      0  0  0         999    31
   11.4814   -3.8129   23.1768 H      0  0  0         999    32
   12.7308   -1.6989   23.0994 H      0  0  0         999    33
   11.5245    0.4402   23.0291 H      0  0  0         999    34
    8.6711    1.2008   24.0339 H      0  0  0         999    35
    7.8980    0.7166   22.5231 H      0  0  0         999    36
   10.6629    2.5447   23.9080 H      0  0  0         999    37
   12.2416    3.1536   21.8874 H      0  0  0         999    38
   10.7616    3.9770   21.3915 H      0  0  0         999    39
    9.9121    5.9056   22.6746 H      0  0  0         999    40
   10.5527    7.7645   24.1892 H      0  0  0         999    41
   12.6198    7.5913   25.4846 H      0  0  0         999    42
   13.4808    3.8983   23.8359 H      0  0  0         999    43
    7.8151   -1.6502   23.1127 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 23  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
 11 23  1  0
 12 13  1  0
 12 35  1  0
 12 36  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 37  1  0
 16 17  1  0
 16 38  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 44  1  0
M  END
>  <Name>  (293)
CHA-MCP-85291e1d-7
 
>  <G-TOT>  (293)
-39.132
 
>  <RESIDUE_1>  (293)
HIS(41)A
 
>  <RESIDUE_2>  (293)
ASN(142)A
 
>  <RESIDUE_3>  (293)
GLU(166)A
 
>  <original SMILES>  (293)
CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1
 
>  <ref_mols>  (293)
x0104_0,x0107_0
 
>  <ref_pdb>  (293)
x1093_0
 
$$$$
RAF-POL-950dada1-18
  THINK    52020    3D                        RAF-POL-950DADA1-18(1)
 
 38 40                        999 V2000
    7.0382    0.8090   24.8132 O      0  0  0           1  1823
    7.7413    1.5054   23.8130 C      0  0  0         999     2
    7.7054    2.9086   23.7699 C      0  0  0         999     3
    8.4194    3.5560   22.7463 C      0  0  0         999     4
    9.1445    2.7756   21.8228 C      0  0  0         999     5
    9.1834    1.4240   21.8670 N      0  0  0           1  1621
    8.4869    0.7995   22.8467 C      0  0  0         999     7
    8.5098   -0.6962   22.9057 C      0  0  0         999     8
    7.4205   -1.2343   22.1142 N      0  0  0         999     9
    6.1384   -0.7422   22.6508 C      0  0  0         999    10
    5.3884   -0.0413   21.4934 C      0  0  0         999    11
    6.2114   -0.3117   20.2177 C      0  0  0         999    12
    6.4003    1.0065   19.4481 C      0  0  0         999    13
    6.8361    0.7994   17.9733 C      0  0  0         999    14
    6.1414   -0.2261   17.3178 O      0  0  0           1  1344
    6.0409   -1.4798   17.9365 C      0  0  0         999    16
    5.5252   -1.4162   19.4000 C      0  0  0         999    17
    7.5878   -0.8201   20.7088 C      0  0  0         999    18
    7.1922   -0.1269   24.6652 H      0  0  0         999    19
    7.1617    3.4578   24.4808 H      0  0  0         999    20
    8.4127    4.6032   22.6708 H      0  0  0         999    21
    9.6800    3.2668   21.0648 H      0  0  0         999    22
    9.4496   -1.0561   22.5137 H      0  0  0         999    23
    8.4016   -1.0172   23.9312 H      0  0  0         999    24
    6.3263   -0.0321   23.4426 H      0  0  0         999    25
    5.5521   -1.5682   23.0256 H      0  0  0         999    26
    4.4026   -0.4693   21.3874 H      0  0  0         999    27
    5.3195    1.0205   21.6784 H      0  0  0         999    28
    7.1414    1.6075   19.9540 H      0  0  0         999    29
    5.4631    1.5432   19.4549 H      0  0  0         999    30
    6.6948    1.7228   17.4313 H      0  0  0         999    31
    7.8885    0.5572   17.9616 H      0  0  0         999    32
    5.3793   -2.1064   17.3569 H      0  0  0         999    33
    7.0205   -1.9347   17.9417 H      0  0  0         999    34
    5.6970   -2.3693   19.8778 H      0  0  0         999    35
    4.4625   -1.2244   19.3837 H      0  0  0         999    36
    7.8934   -1.6688   20.1150 H      0  0  0         999    37
    8.3228   -0.0320   20.6379 H      0  0  0         999    38
  1  2  1  0
  1 19  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  4 21  1  0
  5  6  2  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 23  1  0
  8 24  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 25  1  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 17  1  0
 12 18  1  0
 13 14  1  0
 13 29  1  0
 13 30  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
M  END
>  <Name>  (294)
RAF-POL-950dada1-18
 
>  <G-TOT>  (294)
-39.131
 
>  <RESIDUE_1>  (294)
SER(144)A
 
>  <RESIDUE_2>  (294)
GLU(166)A
 
>  <RESIDUE_3>  (294)
GLN(189)A
 
>  <original SMILES>  (294)
Oc1cccnc1CN1CCC2(CCOCC2)C1
 
>  <ref_mols>  (294)
x0967_0
 
>  <ref_pdb>  (294)
x1093_0
 
$$$$
RAF-POL-950dada1-22
  THINK    52020    3D                        RAF-POL-950DADA1-22(1)
 
 38 40                        999 V2000
    7.0382    0.8090   24.8132 O      0  0  0           1  1823
    7.7413    1.5054   23.8130 C      0  0  0         999     2
    7.7054    2.9086   23.7699 C      0  0  0         999     3
    8.4194    3.5560   22.7463 C      0  0  0         999     4
    9.1445    2.7756   21.8228 C      0  0  0         999     5
    9.1834    1.4240   21.8670 N      0  0  0           1  1621
    8.4869    0.7995   22.8467 C      0  0  0         999     7
    8.5098   -0.6962   22.9057 C      0  0  0         999     8
    7.4205   -1.2343   22.1142 N      0  0  0         999     9
    6.1384   -0.7422   22.6508 C      0  0  0         999    10
    5.3884   -0.0413   21.4934 C      0  0  0         999    11
    6.2114   -0.3117   20.2177 C      0  0  0         999    12
    6.4003    1.0065   19.4481 C      0  0  0         999    13
    6.8361    0.7994   17.9733 C      0  0  0         999    14
    6.1414   -0.2261   17.3178 O      0  0  0           1  1344
    6.0409   -1.4798   17.9365 C      0  0  0         999    16
    5.5252   -1.4162   19.4000 C      0  0  0         999    17
    7.5878   -0.8201   20.7088 C      0  0  0         999    18
    7.1922   -0.1269   24.6652 H      0  0  0         999    19
    7.1617    3.4578   24.4808 H      0  0  0         999    20
    8.4127    4.6032   22.6708 H      0  0  0         999    21
    9.6800    3.2668   21.0648 H      0  0  0         999    22
    9.4496   -1.0561   22.5137 H      0  0  0         999    23
    8.4016   -1.0172   23.9312 H      0  0  0         999    24
    6.3263   -0.0321   23.4426 H      0  0  0         999    25
    5.5521   -1.5682   23.0256 H      0  0  0         999    26
    4.4026   -0.4693   21.3874 H      0  0  0         999    27
    5.3195    1.0205   21.6784 H      0  0  0         999    28
    7.1414    1.6075   19.9540 H      0  0  0         999    29
    5.4631    1.5432   19.4549 H      0  0  0         999    30
    6.6948    1.7228   17.4313 H      0  0  0         999    31
    7.8885    0.5572   17.9616 H      0  0  0         999    32
    5.3793   -2.1064   17.3569 H      0  0  0         999    33
    7.0205   -1.9347   17.9417 H      0  0  0         999    34
    5.6970   -2.3693   19.8778 H      0  0  0         999    35
    4.4625   -1.2244   19.3837 H      0  0  0         999    36
    7.8934   -1.6688   20.1150 H      0  0  0         999    37
    8.3228   -0.0320   20.6379 H      0  0  0         999    38
  1  2  1  0
  1 19  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  4 21  1  0
  5  6  2  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 23  1  0
  8 24  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 25  1  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 17  1  0
 12 18  1  0
 13 14  1  0
 13 29  1  0
 13 30  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
M  END
>  <Name>  (295)
RAF-POL-950dada1-22
 
>  <G-TOT>  (295)
-39.131
 
>  <RESIDUE_1>  (295)
SER(144)A
 
>  <RESIDUE_2>  (295)
GLU(166)A
 
>  <RESIDUE_3>  (295)
GLN(189)A
 
>  <original SMILES>  (295)
Oc1cccnc1CN1CCC2(CCOCC2)C1
 
>  <ref_mols>  (295)
x0967_0
 
>  <ref_pdb>  (295)
x1093_0
 
$$$$
SWA-SYN-d2e6fa14-2
  THINK    52020    3D                        SWA-SYN-D2E6FA14-2(1)
 
 37 38                        999 V2000
    5.1449    4.2300   22.1362 O      0  0  0           3  1628
    4.6570    3.1352   22.2871 C      0  0  0         999     2
    4.4633    2.3263   21.2174 N      0  0  0         999     3
    4.8304    2.7351   19.8537 C      0  0  0         999     4
    5.6945    1.6656   19.1512 C      0  0  0         999     5
    5.1086    0.3295   19.3156 N      0  0  0         999     6
    6.1271   -0.7806   18.6599 S      0  0  0         999     7
    5.5641   -2.0876   18.8022 O      0  0  0         999     8
    6.2981   -0.4944   17.2693 O      0  0  0           1  1344
    7.9062   -0.7032   19.5923 N      0  0  0         999    10
    8.1356   -1.5230   20.7414 C      0  0  0         999    11
    9.3761   -1.4771   21.4013 C      0  0  0         999    12
    9.6033   -2.2841   22.5314 C      0  0  0         999    13
    8.5901   -3.1373   23.0023 C      0  0  0         999    14
    7.3475   -3.1839   22.3422 C      0  0  0         999    15
    7.1201   -2.3765   21.2128 C      0  0  0         999    16
    5.8771   -2.4216   20.5545 O      0  0  0           1  1335
    4.7991   -0.0676   20.6942 C      0  0  0         999    18
    3.8732    0.9855   21.3500 C      0  0  0         999    19
    4.2662    2.6718   23.6559 C      0  0  0         999    20
    2.8848    1.5505   23.5381 Cl     0  0  0         999    21
    5.3798    3.6640   19.8967 H      0  0  0         999    22
    3.9284    2.8885   19.2797 H      0  0  0         999    23
    5.7640    1.8978   18.0988 H      0  0  0         999    24
    6.6851    1.6728   19.5814 H      0  0  0         999    25
    8.6038   -0.1140   19.2653 H      0  0  0         999    26
   10.1338   -0.8402   21.0504 H      0  0  0         999    27
   10.5304   -2.2488   23.0232 H      0  0  0         999    28
    8.7599   -3.7392   23.8457 H      0  0  0         999    29
    6.5904   -3.8214   22.6929 H      0  0  0         999    30
    5.9253   -1.8052   19.8200 H      0  0  0         999    31
    4.3026   -1.0269   20.6879 H      0  0  0         999    32
    5.7158   -0.1418   21.2605 H      0  0  0         999    33
    3.7489    0.7507   22.3968 H      0  0  0         999    34
    2.9097    0.9686   20.8622 H      0  0  0         999    35
    5.1019    2.1640   24.1148 H      0  0  0         999    36
    3.9878    3.5237   24.2586 H      0  0  0         999    37
  1  2  2  0
  2 20  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 22  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6 18  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 26  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 27  1  0
 13 14  1  0
 13 28  1  0
 14 15  2  0
 14 29  1  0
 15 16  1  0
 15 30  1  0
 16 17  1  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
M  END
>  <Name>  (296)
SWA-SYN-d2e6fa14-2
 
>  <G-TOT>  (296)
-39.114
 
>  <RESIDUE_1>  (296)
GLY(143)A
 
>  <RESIDUE_2>  (296)
SER(144)A
 
>  <RESIDUE_3>  (296)
GLU(166)A
 
>  <original SMILES>  (296)
O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1
 
>  <ref_mols>  (296)
X_1093_0,2e
 
>  <ref_pdb>  (296)
x1093_0
 
$$$$
SWA-SYN-6423ea73-2
  THINK    52020    3D                        SWA-SYN-6423EA73-2(1)
 
 37 38                        999 V2000
    5.1449    4.2300   22.1362 O      0  0  0           3  1628
    4.6570    3.1352   22.2871 C      0  0  0         999     2
    4.4633    2.3263   21.2174 N      0  0  0         999     3
    4.8304    2.7351   19.8537 C      0  0  0         999     4
    5.6945    1.6656   19.1512 C      0  0  0         999     5
    5.1086    0.3295   19.3156 N      0  0  0         999     6
    6.1271   -0.7806   18.6599 S      0  0  0         999     7
    5.5641   -2.0876   18.8022 O      0  0  0         999     8
    6.2981   -0.4944   17.2693 O      0  0  0           1  1344
    7.9062   -0.7032   19.5923 N      0  0  0         999    10
    8.1356   -1.5230   20.7414 C      0  0  0         999    11
    9.3761   -1.4771   21.4013 C      0  0  0         999    12
    9.6033   -2.2841   22.5314 C      0  0  0         999    13
    8.5901   -3.1373   23.0023 C      0  0  0         999    14
    7.3475   -3.1839   22.3422 C      0  0  0         999    15
    7.1201   -2.3765   21.2128 C      0  0  0         999    16
    5.8771   -2.4216   20.5545 O      0  0  0           1  1335
    4.7991   -0.0676   20.6942 C      0  0  0         999    18
    3.8732    0.9855   21.3500 C      0  0  0         999    19
    4.2662    2.6718   23.6559 C      0  0  0         999    20
    2.8848    1.5505   23.5381 Cl     0  0  0         999    21
    5.3798    3.6640   19.8967 H      0  0  0         999    22
    3.9284    2.8885   19.2797 H      0  0  0         999    23
    5.7640    1.8978   18.0988 H      0  0  0         999    24
    6.6851    1.6728   19.5814 H      0  0  0         999    25
    8.6038   -0.1140   19.2653 H      0  0  0         999    26
   10.1338   -0.8402   21.0504 H      0  0  0         999    27
   10.5304   -2.2488   23.0232 H      0  0  0         999    28
    8.7599   -3.7392   23.8457 H      0  0  0         999    29
    6.5904   -3.8214   22.6929 H      0  0  0         999    30
    5.9253   -1.8052   19.8200 H      0  0  0         999    31
    4.3026   -1.0269   20.6879 H      0  0  0         999    32
    5.7158   -0.1418   21.2605 H      0  0  0         999    33
    3.7489    0.7507   22.3968 H      0  0  0         999    34
    2.9097    0.9686   20.8622 H      0  0  0         999    35
    5.1019    2.1640   24.1148 H      0  0  0         999    36
    3.9878    3.5237   24.2586 H      0  0  0         999    37
  1  2  2  0
  2 20  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 22  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6 18  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 26  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 27  1  0
 13 14  1  0
 13 28  1  0
 14 15  2  0
 14 29  1  0
 15 16  1  0
 15 30  1  0
 16 17  1  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
M  END
>  <Name>  (297)
SWA-SYN-6423ea73-2
 
>  <G-TOT>  (297)
-39.114
 
>  <RESIDUE_1>  (297)
GLY(143)A
 
>  <RESIDUE_2>  (297)
SER(144)A
 
>  <RESIDUE_3>  (297)
GLU(166)A
 
>  <original SMILES>  (297)
O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1
 
>  <ref_mols>  (297)
X_1093_0,42
 
>  <ref_pdb>  (297)
x1093_0
 
$$$$
JAR-KUA-672ec752-3
  THINK    52020    3D                        JAR-KUA-672EC752-3(47)
 
 47 49                        999 V2000
    4.8133   -0.0273   17.1724 C      0  0  0         999     1
    6.0812   -0.4165   17.7582 N      0  0  0           1  1344
    5.8299   -1.0190   19.0755 C      0  0  0         999     3
    7.1460   -1.3204   19.8248 C      0  0  0         999     4
    8.0507   -0.1651   19.7779 N      0  0  0         999     5
    8.6037    0.3635   20.8964 C      0  0  0         999     6
    9.3436    1.3147   20.8129 O      0  0  0           1  1621
    8.2974   -0.2318   22.2353 C      0  0  0         999     8
    8.0611   -1.6351   22.0954 N      0  0  0         999     9
    7.1916   -2.2985   23.0166 C      0  0  0         999    10
    6.5726   -1.5703   24.0477 C      0  0  0         999    11
    6.8764    0.2120   24.2079 S      0  0  0         999    12
    6.7647    0.6372   25.7909 N      0  0  0           1  1823
    5.8868    0.9246   23.4608 O      0  0  0         999    14
    8.1796    0.5283   23.7115 O      0  0  0         999  1823
    5.7176   -2.2220   24.9554 C      0  0  0         999    16
    5.4812   -3.6025   24.8327 C      0  0  0         999    17
    6.1006   -4.3325   23.8007 C      0  0  0         999    18
    5.8648   -5.7129   23.6755 C      0  0  0         999    19
    6.4832   -6.4423   22.6434 C      0  0  0         999    20
    7.3376   -5.7920   21.7357 C      0  0  0         999    21
    7.5743   -4.4099   21.8604 C      0  0  0         999    22
    6.9552   -3.6802   22.8920 C      0  0  0         999    23
    8.3196    0.3822   18.4428 C      0  0  0         999    24
    6.9865    0.7426   17.7434 C      0  0  0         999    25
    4.9761    0.4184   16.2022 H      0  0  0         999    26
    4.1856   -0.8997   17.0650 H      0  0  0         999    27
    4.3250    0.6879   17.8177 H      0  0  0         999    28
    5.2760   -1.9372   18.9468 H      0  0  0         999    29
    5.2399   -0.3344   19.6667 H      0  0  0         999    30
    6.9239   -1.5581   20.8546 H      0  0  0         999    31
    7.6302   -2.1679   19.3624 H      0  0  0         999    32
    7.4170    0.2409   22.6450 H      0  0  0         999    33
    9.1338   -0.0723   22.8998 H      0  0  0         999    34
    8.4877   -2.1335   21.3808 H      0  0  0         999    35
    6.9302    1.6181   25.8940 H      0  0  0         999    36
    5.8498    0.4179   26.1295 H      0  0  0         999    37
    5.2559   -1.6770   25.7249 H      0  0  0         999    38
    4.8431   -4.0886   25.5103 H      0  0  0         999    39
    5.2270   -6.1998   24.3525 H      0  0  0         999    40
    6.3064   -7.4733   22.5509 H      0  0  0         999    41
    7.7990   -6.3366   20.9657 H      0  0  0         999    42
    8.2128   -3.9234   21.1836 H      0  0  0         999    43
    8.9271    1.2703   18.5354 H      0  0  0         999    44
    8.8467   -0.3533   17.8532 H      0  0  0         999    45
    7.1844    1.0293   16.7212 H      0  0  0         999    46
    6.5209    1.5671   18.2629 H      0  0  0         999    47
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  3 29  1  0
  3 30  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 24  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 23  2  0
 11 16  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 13 36  1  0
 13 37  1  0
 16 17  1  0
 16 38  1  0
 17 18  2  0
 17 39  1  0
 18 19  1  0
 18 23  1  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
 24 25  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END
>  <Name>  (298)
JAR-KUA-672ec752-3
 
>  <G-TOT>  (298)
-39.102
 
>  <RESIDUE_1>  (298)
SER(144)A
 
>  <RESIDUE_2>  (298)
GLU(166)A
 
>  <RESIDUE_3>  (298)
GLN(189)A
 
>  <original SMILES>  (298)
CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1
 
>  <ref_mols>  (298)
x0072_0
 
>  <ref_pdb>  (298)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-13
  THINK    52020    3D                        GAB-REV-70CC3CA5-13(7)
 
 37 38                        999 V2000
    5.8549   -4.2204   25.2026 C      0  0  0         999     1
    6.9978   -5.1391   24.9007 C      0  0  0         999     2
    7.7865   -5.6771   25.9328 C      0  0  0         999     3
    8.8438   -6.5475   25.5991 C      0  0  0         999     4
    9.1463   -6.8891   24.3254 N      0  0  0         999  1344
    8.3933   -6.3626   23.3298 C      0  0  0         999     6
    7.3143   -5.4892   23.5782 C      0  0  0         999     7
    6.5483   -4.9644   22.4909 N      0  0  0           1  1309
    6.8521   -5.3136   21.2170 C      0  0  0         999     9
    7.7700   -6.0682   21.0003 O      0  0  0           1   312
    6.0499   -4.7639   20.0787 C      0  0  0         999    11
    5.5615   -3.4633   20.4181 N      0  0  0         999    12
    5.3590   -2.5496   19.4379 C      0  0  0         999    13
    5.5905   -2.8365   18.2874 O      0  0  0         999    14
    4.8482   -1.1847   19.7809 C      0  0  0         999    15
    5.3648   -0.1898   18.7886 C      0  0  0         999    16
    5.5901    1.1419   19.1738 C      0  0  0         999    17
    6.0690    2.0381   18.2020 C      0  0  0         999    18
    6.3123    1.5622   16.8973 C      0  0  0         999    19
    6.1002    0.2780   16.5271 N      0  0  0           1  1344
    5.6282   -0.5832   17.4603 C      0  0  0         999    21
    5.3792   -3.9189   24.2809 H      0  0  0         999    22
    6.2240   -3.3461   25.7184 H      0  0  0         999    23
    5.1376   -4.7315   25.8279 H      0  0  0         999    24
    7.5909   -5.4346   26.9357 H      0  0  0         999    25
    9.4247   -6.9498   26.3760 H      0  0  0         999    26
    8.6217   -6.6141   22.3364 H      0  0  0         999    27
    5.8109   -4.3580   22.6647 H      0  0  0         999    28
    6.6747   -4.6945   19.2003 H      0  0  0         999    29
    5.2160   -5.4200   19.8763 H      0  0  0         999    30
    5.3766   -3.2366   21.3431 H      0  0  0         999    31
    3.7681   -1.1890   19.7559 H      0  0  0         999    32
    5.1838   -0.9131   20.7711 H      0  0  0         999    33
    5.4062    1.4588   20.1580 H      0  0  0         999    34
    6.2428    3.0448   18.4439 H      0  0  0         999    35
    6.6755    2.2361   16.1787 H      0  0  0         999    36
    5.4528   -1.5810   17.1844 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 28  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 21 37  1  0
M  END
>  <Name>  (299)
GAB-REV-70cc3ca5-13
 
>  <G-TOT>  (299)
-39.101
 
>  <RESIDUE_1>  (299)
HIS(41)A
 
>  <RESIDUE_2>  (299)
ASN(142)A
 
>  <RESIDUE_3>  (299)
SER(144)A
 
>  <original SMILES>  (299)
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1
 
>  <ref_mols>  (299)
x0107_0
 
>  <ref_pdb>  (299)
x1093_0
 
$$$$
BAR-COM-4e090d3a-13
  THINK    52020    3D                        BAR-COM-4E090D3A-13(2)
 
 40 43                        999 V2000
    8.3107    1.2846   20.9880 O      0  0  0           1  1621
    8.2525    0.8031   22.0944 C      0  0  0         999     2
    7.5711   -0.3505   22.2962 N      0  0  0         999     3
    6.9209   -0.9979   21.1994 C      0  0  0         999     4
    6.9712   -0.4638   19.9040 C      0  0  0         999     5
    6.2997   -1.1706   18.8855 C      0  0  0         999     6
    5.6263   -2.3312   19.1518 N      0  0  0         999     7
    5.5796   -2.8180   20.3285 N      0  0  0           1  1335
    6.2041   -2.1983   21.3775 C      0  0  0         999     9
    8.9333    1.4810   23.2425 C      0  0  0         999    10
    8.2193    1.2121   24.4519 N      0  0  0         999    11
    7.1931    1.9915   24.9893 C      0  0  0         999    12
    6.6617    3.2533   24.3837 C      0  0  0         999    13
    5.6138    3.9479   25.0132 C      0  0  0         999    14
    5.1127    5.1333   24.4446 C      0  0  0         999    15
    5.6592    5.6250   23.2461 C      0  0  0         999    16
    6.7084    4.9302   22.6151 C      0  0  0         999    17
    7.4016    5.5518   21.0946 Cl     0  0  0         999    18
    7.2101    3.7453   23.1843 C      0  0  0         999    19
    8.5407    2.8669   22.3862 Cl     0  0  0         999    20
    6.7553    1.4384   26.1308 N      0  0  0           1  1823
    7.5064    0.2839   26.3390 C      0  0  0         999    22
    7.4485   -0.6572   27.3819 C      0  0  0         999    23
    8.3193   -1.7623   27.3829 C      0  0  0         999    24
    9.2487   -1.9271   26.3409 C      0  0  0         999    25
    9.3074   -0.9854   25.2962 C      0  0  0         999    26
    8.4359    0.1192   25.2948 C      0  0  0         999    27
    7.5244   -0.7372   23.1846 H      0  0  0         999    28
    7.4883    0.4271   19.7005 H      0  0  0         999    29
    6.3168   -0.7990   17.9037 H      0  0  0         999    30
    6.1478   -2.6262   22.3347 H      0  0  0         999    31
    9.9429    1.1081   23.3316 H      0  0  0         999    32
    8.9573    2.5466   23.0682 H      0  0  0         999    33
    5.2048    3.5817   25.9083 H      0  0  0         999    34
    4.3302    5.6512   24.9156 H      0  0  0         999    35
    5.2850    6.5097   22.8220 H      0  0  0         999    36
    6.7548   -0.5352   28.1607 H      0  0  0         999    37
    8.2751   -2.4644   28.1623 H      0  0  0         999    38
    9.8984   -2.7520   26.3419 H      0  0  0         999    39
   10.0017   -1.1073   24.5180 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  2  0
  4  9  1  0
  5  6  1  0
  5 29  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  2  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 27  1  0
 12 13  1  0
 12 21  2  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 17  2  0
 16 36  1  0
 17 19  1  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 37  1  0
 24 25  2  0
 24 38  1  0
 25 26  1  0
 25 39  1  0
 26 27  2  0
 26 40  1  0
M  END
>  <Name>  (300)
BAR-COM-4e090d3a-13
 
>  <G-TOT>  (300)
-39.075
 
>  <RESIDUE_1>  (300)
GLY(143)A
 
>  <RESIDUE_2>  (300)
GLU(166)A
 
>  <RESIDUE_3>  (300)
GLN(189)A
 
>  <original SMILES>  (300)
O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1
 
>  <ref_mols>  (300)
x0434_0
 
>  <ref_pdb>  (300)
x1093_0
 
$$$$
BAR-COM-21d20d65-1
  THINK    52020    3D                        BAR-COM-21D20D65-1(1)
 
 46 48                        999 V2000
    5.7591   -6.4337   24.2111 N      0  0  0         999     1
    6.3102   -6.2485   22.8818 C      0  0  0         999     2
    5.9100   -5.0304   22.0586 C      0  1  0         999     3
    6.0029   -5.3416   20.6889 O      0  0  0           1  1309
    6.8346   -3.8615   22.3752 C      0  0  0         999     5
    6.7376   -3.5060   23.8533 C      0  0  0         999     6
    7.6591   -2.3679   24.1677 C      0  0  0         999     7
    8.2312   -2.2595   25.4480 C      0  0  0         999     8
    9.0961   -1.1898   25.7455 C      0  0  0         999     9
    9.3899   -0.2279   24.7621 C      0  0  0         999    10
    8.8175   -0.3357   23.4797 C      0  0  0         999    11
    9.1145    0.6428   22.4792 N      0  0  0         999    12
    8.5516    0.5469   21.2495 C      0  0  0         999    13
    8.8051    1.3711   20.4029 O      0  0  0           1  1621
    7.7038   -0.4733   20.9705 N      0  0  0         999    15
    7.0989   -0.5670   19.6776 C      0  0  0         999    16
    6.2119   -1.6174   19.3883 C      0  0  0         999    17
    5.6485   -1.6700   18.1007 C      0  0  0         999    18
    5.9853   -0.6674   17.1677 C      0  0  0         999    19
    6.8357    0.3474   17.4476 N      0  0  0           1  1344
    7.3872    0.3924   18.6847 C      0  0  0         999    21
    7.9530   -1.4057   23.1822 C      0  0  0         999    22
    7.7460   -6.6774   22.5887 C      0  0  0         999    23
    6.5791   -7.4622   21.9956 C      0  0  0         999    24
    6.1216   -7.2760   24.6116 H      0  0  0         999    25
    4.7624   -6.4967   24.1515 H      0  0  0         999    26
    4.8919   -4.7570   22.2954 H      0  0  0         999    27
    5.7459   -4.5581   20.1965 H      0  0  0         999    28
    6.5465   -3.0057   21.7809 H      0  0  0         999    29
    7.8525   -4.1354   22.1378 H      0  0  0         999    30
    5.7220   -3.2204   24.0878 H      0  0  0         999    31
    7.0141   -4.3656   24.4476 H      0  0  0         999    32
    8.0123   -2.9773   26.1832 H      0  0  0         999    33
    9.5232   -1.1099   26.7024 H      0  0  0         999    34
   10.0357    0.5701   24.9844 H      0  0  0         999    35
    9.7188    1.3750   22.6811 H      0  0  0         999    36
    7.5067   -1.1401   21.6478 H      0  0  0         999    37
    5.9766   -2.3416   20.1116 H      0  0  0         999    38
    4.9875   -2.4429   17.8379 H      0  0  0         999    39
    5.5559   -0.7104   16.2098 H      0  0  0         999    40
    8.0548    1.1712   18.9122 H      0  0  0         999    41
    7.5274   -1.4869   22.2250 H      0  0  0         999    42
    8.1858   -7.1944   23.4297 H      0  0  0         999    43
    8.3678   -6.0704   21.9463 H      0  0  0         999    44
    6.4116   -8.3879   22.5272 H      0  0  0         999    45
    6.3793   -7.4078   20.9349 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  1  0
  3  5  1  0
  3 27  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 22  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 22  1  0
 11 12  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 37  1  0
 16 17  1  0
 16 21  2  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
 21 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
M  END
>  <Name>  (301)
BAR-COM-21d20d65-1
 
>  <G-TOT>  (301)
-39.066
 
>  <RESIDUE_1>  (301)
ASN(142)A
 
>  <RESIDUE_2>  (301)
SER(144)A
 
>  <RESIDUE_3>  (301)
GLU(166)A
 
>  <original SMILES>  (301)
NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1
 
>  <ref_mols>  (301)
x0434_0
 
>  <ref_pdb>  (301)
x1093_0
 
$$$$
GAB-REV-df64cf17-4
  THINK    52020    3D                        GAB-REV-DF64CF17-4(1)
 
 41 43                        999 V2000
    5.6066   -6.5497   21.1476 C      0  0  0         999     1
    5.3864   -5.5473   22.2729 C      0  0  0         999     2
    6.6105   -4.8639   22.5549 N      0  0  0           1  1309
    6.9287   -3.6529   21.8641 C      0  0  0         999     4
    6.0529   -3.1758   20.9474 N      0  0  0           1  1335
    6.3652   -2.0243   20.3097 C      0  0  0         999     6
    7.5542   -1.3069   20.5534 C      0  0  0         999     7
    7.8382   -0.0333   19.8198 C      0  0  0         999     8
    8.0755    1.0303   19.2073 N      0  0  0         999     9
    8.4686   -1.8076   21.4967 C      0  0  0         999    10
    8.1423   -3.0001   22.1626 C      0  0  0         999    11
    9.0344   -3.5485   23.1364 N      0  0  0         999    12
    8.6977   -4.7639   23.8104 C      0  0  0         999    13
   10.2633   -2.8814   23.4362 C      0  0  0         999    14
   10.0976   -1.4070   23.2368 C      0  0  0         999    15
    8.8428   -0.8068   23.4416 C      0  0  0         999    16
    8.6855    0.5786   23.2536 C      0  0  0         999    17
    9.7829    1.3649   22.8604 C      0  0  0         999    18
    9.8552    2.6974   22.6264 N      0  0  0           1  1624
   11.1175    2.9406   22.2700 N      0  0  0         999    20
   11.9148    1.7931   22.2742 C      0  0  0         999    21
   11.0678    0.7512   22.6506 C      0  0  0         999    22
   11.1971   -0.6206   22.8442 C      0  0  0         999    23
    4.6851   -7.0692   20.9301 H      0  0  0         999    24
    6.3586   -7.2648   21.4470 H      0  0  0         999    25
    5.9408   -6.0277   20.2632 H      0  0  0         999    26
    5.0549   -6.0692   23.1584 H      0  0  0         999    27
    4.6350   -4.8311   21.9749 H      0  0  0         999    28
    7.2249   -5.2218   23.2147 H      0  0  0         999    29
    5.6902   -1.6470   19.5995 H      0  0  0         999    30
    9.3684   -1.3049   21.6972 H      0  0  0         999    31
    9.4831   -5.0240   24.5046 H      0  0  0         999    32
    7.7718   -4.6300   24.3501 H      0  0  0         999    33
    8.5807   -5.5564   23.0862 H      0  0  0         999    34
   10.5358   -3.0760   24.4630 H      0  0  0         999    35
   11.0406   -3.2479   22.7820 H      0  0  0         999    36
    8.0226   -1.3928   23.7352 H      0  0  0         999    37
    7.7480    1.0258   23.4069 H      0  0  0         999    38
    9.1355    3.3431   22.7025 H      0  0  0         999    39
   12.9369    1.7288   22.0427 H      0  0  0         999    40
   12.1309   -1.0770   22.6949 H      0  0  0         999    41
  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 29  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 37  1  0
 17 18  2  0
 17 38  1  0
 18 22  1  0
 18 19  1  0
 19 20  1  0
 19 39  1  0
 20 21  2  0
 21 22  1  0
 21 40  1  0
 22 23  2  0
 23 41  1  0
M  END
>  <Name>  (302)
GAB-REV-df64cf17-4
 
>  <G-TOT>  (302)
-39.062
 
>  <RESIDUE_1>  (302)
ASN(142)A
 
>  <RESIDUE_2>  (302)
GLY(143)A
 
>  <RESIDUE_3>  (302)
GLU(166)A
 
>  <original SMILES>  (302)
CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1
 
>  <ref_mols>  (302)
x0305_0
 
>  <ref_pdb>  (302)
x1093_0
 
$$$$
NIM-UNI-bb9030bf-15
  THINK    52020    3D                        NIM-UNI-BB9030BF-15(2)
 
 35 36                        999 V2000
    8.9767    4.0824   22.6670 C      0  0  0         999     1
    8.0232    3.1457   22.6446 C      0  0  0         999     2
    8.1167    2.0053   21.6805 C      0  0  0         999     3
    9.0519    1.9316   20.9194 O      0  0  0           1  1621
    7.1515    1.0542   21.6605 N      0  0  0         999     5
    7.2511   -0.0306   20.7339 C      0  2  0         999     6
    6.5971   -1.2457   21.3172 C      0  0  0         999     7
    5.4214   -1.4497   21.1265 O      0  0  0         999     8
    7.3254   -2.1156   22.0592 N      0  0  0         999     9
    6.6892   -3.2720   22.6108 C      0  0  0         999    10
    6.7846   -4.3973   21.6281 C      0  0  0         999    11
    5.8785   -4.6863   20.6457 O      0  0  0         999    12
    6.3598   -5.7836   19.9917 C      0  0  0         999    13
    7.5214   -6.2108   20.5004 N      0  0  0           1   312
    7.8110   -5.3335   21.5525 C      0  0  0         999    15
    6.5688    0.3433   19.4544 C      0  0  0         999    16
    5.4827    1.2348   19.4679 C      0  0  0         999    17
    4.8720    1.5482   18.2419 C      0  0  0         999    18
    5.3807    0.9700   17.0605 C      0  0  0         999    19
    6.4303    0.1168   17.0467 N      0  0  0           1  1344
    7.0122   -0.1948   18.2295 C      0  0  0         999    21
    8.9103    4.8822   23.3433 H      0  0  0         999    22
    9.7924    4.0183   22.0095 H      0  0  0         999    23
    7.2071    3.2112   23.3024 H      0  0  0         999    24
    6.3992    1.1091   22.2698 H      0  0  0         999    25
    8.2927   -0.2427   20.5376 H      0  0  0         999    26
    8.2695   -1.9550   22.2151 H      0  0  0         999    27
    5.6491   -3.0527   22.8066 H      0  0  0         999    28
    7.1803   -3.5524   23.5309 H      0  0  0         999    29
    5.8736   -6.2405   19.1809 H      0  0  0         999    30
    8.6556   -5.3757   22.1755 H      0  0  0         999    31
    5.1360    1.6525   20.3667 H      0  0  0         999    32
    4.0509    2.2022   18.2060 H      0  0  0         999    33
    4.9221    1.2145   16.1472 H      0  0  0         999    34
    7.8230   -0.8626   18.2328 H      0  0  0         999    35
  1  2  2  0
  1 22  1  0
  1 23  1  0
  2  3  1  0
  2 24  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 16  1  0
  6 26  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 15  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 30  1  0
 14 15  1  0
 15 31  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 19 20  2  0
 19 34  1  0
 20 21  1  0
 21 35  1  0
M  END
>  <Name>  (303)
NIM-UNI-bb9030bf-15
 
>  <G-TOT>  (303)
-39.032
 
>  <RESIDUE_1>  (303)
HIS(41)A
 
>  <RESIDUE_2>  (303)
SER(144)A
 
>  <RESIDUE_3>  (303)
GLU(166)A
 
>  <original SMILES>  (303)
C=CC(=O)NC(C(=O)NCc1cnco1)c1cccnc1
 
>  <ref_mols>  (303)
x0434_0
 
>  <ref_pdb>  (303)
x1093_0
 
$$$$
PET-SGC-a8a902d9-1
  THINK    52020    3D                        PET-SGC-A8A902D9-1(13)
 
 47 49                        999 V2000
    5.4102   -2.5793   20.1989 C      0  0  0         999     1
    5.9355   -1.5610   19.2353 C      0  0  0         999     2
    5.4612   -1.5031   17.9130 C      0  0  0         999     3
    5.9776   -0.5180   17.0466 C      0  0  0         999     4
    6.9193    0.3776   17.4230 N      0  0  0           1  1344
    7.3842    0.3153   18.6939 C      0  0  0         999     6
    6.9167   -0.6348   19.6249 C      0  0  0         999     7
    7.4379   -0.6551   20.9564 N      0  0  0         999  1309
    8.3804    0.2446   21.3287 C      0  0  0         999     9
    8.7804    1.0636   20.5358 O      0  0  0           1  1621
    8.9263    0.2233   22.7225 C      0  0  0         999    11
    7.8701   -0.3161   23.6781 C      0  1  0         999    12
    8.4009   -0.3215   25.0779 C      0  0  0         999    13
    9.8000   -0.4977   25.4232 C      0  0  0         999    14
    9.9869   -0.4575   26.7846 C      0  0  0         999    15
    8.5431   -0.2184   27.6084 S      0  0  0         999    16
    7.6262   -0.1600   26.2028 C      0  0  0         999    17
    7.5182   -1.6687   23.2921 N      0  0  0         999    18
    6.5140   -2.1829   24.2309 C      0  0  0         999    19
    6.1312   -3.6391   23.8977 C      0  0  0         999    20
    7.3405   -4.5662   23.6957 C      0  0  0         999    21
    6.9083   -5.7629   23.0948 O      0  0  0           1  1309
    8.4399   -3.9325   22.8236 C      0  0  0         999    23
    8.7486   -2.4620   23.1698 C      0  0  0         999    24
    5.8982   -2.4585   21.1548 H      0  0  0         999    25
    5.6088   -3.5701   19.8173 H      0  0  0         999    26
    4.3451   -2.4462   20.3187 H      0  0  0         999    27
    4.7345   -2.1822   17.5765 H      0  0  0         999    28
    5.6141   -0.4776   16.0624 H      0  0  0         999    29
    8.1203    1.0002   18.9969 H      0  0  0         999    30
    7.1169   -1.3127   21.5931 H      0  0  0         999    31
    9.7987   -0.4125   22.7564 H      0  0  0         999    32
    9.1999    1.2257   23.0172 H      0  0  0         999    33
    6.9911    0.3101   23.6309 H      0  0  0         999    34
   10.5701   -0.6380   24.7233 H      0  0  0         999    35
   10.9207   -0.5636   27.2532 H      0  0  0         999    36
    6.5861   -0.0174   26.1848 H      0  0  0         999    37
    5.6311   -1.5627   24.1832 H      0  0  0         999    38
    6.9168   -2.1453   25.2324 H      0  0  0         999    39
    5.5151   -4.0319   24.6932 H      0  0  0         999    40
    5.5495   -3.6370   22.9877 H      0  0  0         999    41
    7.7606   -4.7994   24.6630 H      0  0  0         999    42
    7.6796   -6.3229   22.9797 H      0  0  0         999    43
    9.3449   -4.5140   22.9210 H      0  0  0         999    44
    8.1202   -3.9764   21.7928 H      0  0  0         999    45
    9.3705   -2.0371   22.3956 H      0  0  0         999    46
    9.2832   -2.4272   24.1077 H      0  0  0         999    47
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 18  1  0
 12 34  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 14 35  1  0
 15 16  1  0
 15 36  1  0
 16 17  1  0
 17 37  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 23  1  0
 21 22  1  0
 21 42  1  0
 22 43  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END
>  <Name>  (304)
PET-SGC-a8a902d9-1
 
>  <G-TOT>  (304)
-39.023
 
>  <RESIDUE_1>  (304)
ASN(142)A
 
>  <RESIDUE_2>  (304)
SER(144)A
 
>  <RESIDUE_3>  (304)
GLU(166)A
 
>  <original SMILES>  (304)
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1
 
>  <ref_mols>  (304)
x0107_0,x0387_0
 
>  <ref_pdb>  (304)
x1093_0
 
$$$$
WAR-XCH-6eb0722e-2
  THINK    52020    3D                        WAR-XCH-6EB0722E-2(38)
 
 44 45                        999 V2000
    5.7225   -4.7187   20.1547 C      0  0  0         999     1
    6.7427   -5.8438   21.1487 S      0  0  0         999     2
    8.0327   -5.9632   20.5434 O      0  0  0           1   312
    6.1195   -7.1294   21.2144 O      0  0  0         999   312
    6.9150   -5.2333   22.6643 N      0  0  0           1  1309
    7.5327   -3.9227   22.6038 C      0  0  0         999     6
    7.6896   -3.3556   24.0085 C      0  0  0         999     7
    8.3209   -1.9709   23.9436 C      0  0  0         999     8
    7.4472   -1.0557   23.1437 C      0  0  0         999     9
    6.0562   -1.2590   23.1138 C      0  0  0         999    10
    5.2344   -0.3994   22.3617 C      0  0  0         999    11
    5.8032    0.6641   21.6388 C      0  0  0         999    12
    4.7614    1.7530   20.6857 Cl     0  0  0         999    13
    7.1958    0.8682   21.6678 C      0  0  0         999    14
    8.0174    0.0092   22.4209 C      0  0  0         999    15
    9.4319    0.2181   22.4521 N      0  0  0         999    16
    9.9806    1.2432   21.7564 C      0  0  0         999    17
    9.2774    1.9797   21.1063 O      0  0  0           1  1621
   11.3207    1.4416   21.7906 N      0  0  0         999    19
   12.1530    0.5712   22.5616 C      0  0  0         999    20
   11.5880   -0.4884   23.2893 C      0  0  0         999    21
   12.4506   -1.3101   24.0362 C      0  0  0         999    22
   13.8349   -1.0449   24.0122 C      0  0  0         999    23
   14.3802   -0.0270   23.3070 N      0  0  0         999    24
   13.5484    0.7715   22.5960 C      0  0  0         999    25
    4.7433   -4.6178   20.5994 H      0  0  0         999    26
    5.6228   -5.1147   19.1549 H      0  0  0         999    27
    6.1971   -3.7497   20.1102 H      0  0  0         999    28
    7.4908   -5.8467   23.2056 H      0  0  0         999    29
    8.5047   -4.0061   22.1404 H      0  0  0         999    30
    6.9119   -3.2611   22.0175 H      0  0  0         999    31
    8.3211   -4.0103   24.5907 H      0  0  0         999    32
    6.7190   -3.2850   24.4769 H      0  0  0         999    33
    8.4295   -1.5792   24.9445 H      0  0  0         999    34
    9.2927   -2.0398   23.4770 H      0  0  0         999    35
    5.6302   -2.0527   23.6534 H      0  0  0         999    36
    4.1959   -0.5522   22.3403 H      0  0  0         999    37
    7.6216    1.6616   21.1276 H      0  0  0         999    38
    9.9981   -0.3740   22.9711 H      0  0  0         999    39
   11.7155    2.1740   21.2919 H      0  0  0         999    40
   10.5525   -0.6621   23.2766 H      0  0  0         999    41
   12.0698   -2.1083   24.6025 H      0  0  0         999    42
   14.4730   -1.6665   24.5679 H      0  0  0         999    43
   13.9581    1.5694   22.0499 H      0  0  0         999    44
  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 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  8 35  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 36  1  0
 11 12  1  0
 11 37  1  0
 12 14  2  0
 12 13  1  0
 14 15  1  0
 14 38  1  0
 15 16  1  0
 16 17  1  0
 16 39  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>  (305)
WAR-XCH-6eb0722e-2
 
>  <G-TOT>  (305)
-38.998
 
>  <RESIDUE_1>  (305)
HIS(41)A
 
>  <RESIDUE_2>  (305)
ASN(142)A
 
>  <RESIDUE_3>  (305)
GLU(166)A
 
>  <original SMILES>  (305)
CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1
 
>  <ref_mols>  (305)
x0072_0,x0305_0,x0434_0
 
>  <ref_pdb>  (305)
x1093_0
 
$$$$
SID-ELM-2583a2cd-19
  THINK    52020    3D                        SID-ELM-2583A2CD-19(3)
 
 39 40                        999 V2000
    7.0323    0.7668   17.5387 C      0  0  0         999     1
    6.3136   -0.4473   17.7720 N      0  0  0           1  1344
    6.3937   -1.0921   19.0459 C      0  0  0         999     3
    5.6874   -2.2876   19.2896 C      0  0  0         999     4
    5.7201   -2.9367   20.4761 N      0  0  0           1  1335
    6.4672   -2.4035   21.4724 C      0  0  0         999     6
    7.2080   -1.2149   21.3095 C      0  0  0         999     7
    7.9844   -0.6962   22.3926 N      0  0  0         999     8
    8.7077    0.4374   22.2257 C      0  0  0         999     9
    8.6967    1.0098   21.1620 O      0  0  0           1  1621
    9.5205    0.9804   23.3595 C      0  0  0         999    11
   10.9138    0.3660   23.3315 C      0  0  0         999    12
   11.5941    0.7130   22.0138 C      0  0  0         999    13
   13.0029    0.1352   21.9870 C      0  0  0         999    14
   13.8238    0.7107   23.1335 C      0  0  0         999    15
   13.1726    0.3637   24.4657 C      0  0  0         999    16
   11.7659    0.9444   24.5248 C      0  0  0         999    17
    7.1780   -0.5442   20.0761 C      0  0  0         999    18
    6.8541    1.1062   16.5291 H      0  0  0         999    19
    8.0888    0.5903   17.6765 H      0  0  0         999    20
    6.6996    1.5214   18.2361 H      0  0  0         999    21
    5.7719   -0.8335   17.0661 H      0  0  0         999    22
    5.1086   -2.6936   18.5133 H      0  0  0         999    23
    6.4956   -2.8936   22.4005 H      0  0  0         999    24
    7.9933   -1.1558   23.2467 H      0  0  0         999    25
    9.5996    2.0531   23.2625 H      0  0  0         999    26
    9.0393    0.7383   24.2956 H      0  0  0         999    27
   10.8380   -0.7070   23.4280 H      0  0  0         999    28
   11.0221    0.3002   21.1959 H      0  0  0         999    29
   11.6453    1.7867   21.9090 H      0  0  0         999    30
   13.4746    0.3851   21.0481 H      0  0  0         999    31
   12.9514   -0.9389   22.0872 H      0  0  0         999    32
   14.8207    0.2962   23.1034 H      0  0  0         999    33
   13.8790    1.7843   23.0307 H      0  0  0         999    34
   13.7637    0.7744   25.2710 H      0  0  0         999    35
   13.1215   -0.7100   24.5705 H      0  0  0         999    36
   11.3036    0.6713   25.4618 H      0  0  0         999    37
   11.8152    2.0204   24.4459 H      0  0  0         999    38
    7.7248    0.3398   19.9277 H      0  0  0         999    39
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 23  1  0
  5  6  1  0
  6  7  2  0
  6 24  1  0
  7 18  1  0
  7  8  1  0
  8  9  1  0
  8 25  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 17  1  0
 12 28  1  0
 13 14  1  0
 13 29  1  0
 13 30  1  0
 14 15  1  0
 14 31  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 15 34  1  0
 16 17  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
M  END
>  <Name>  (306)
SID-ELM-2583a2cd-19
 
>  <G-TOT>  (306)
-38.987
 
>  <RESIDUE_1>  (306)
GLY(143)A
 
>  <RESIDUE_2>  (306)
SER(144)A
 
>  <RESIDUE_3>  (306)
GLU(166)A
 
>  <original SMILES>  (306)
CNc1cncc(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (306)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (306)
x1093_0
 
$$$$
KRI-LIF-2e3dfaa5-1
  THINK    52020    3D                        KRI-LIF-2E3DFAA5-1(1)
 
 37 39                        999 V2000
    5.9710   -6.3329   19.3996 O      0  0  0           1   312
    5.6721   -5.1076   20.0236 C      0  0  0         999     2
    6.5345   -4.9378   21.2356 C      0  0  0         999     3
    6.9822   -6.0515   21.9674 C      0  0  0         999     4
    7.8030   -5.8410   23.0945 C      0  0  0         999     5
    8.1796   -4.6117   23.5153 N      0  0  0         999     6
    7.7397   -3.5377   22.8163 C      0  0  0         999     7
    6.9210   -3.6612   21.6750 C      0  0  0         999     8
    6.4670   -2.4403   20.9372 C      0  0  0         999     9
    5.6811   -2.5935   19.8446 N      0  0  0           1  1339
    5.2724   -1.4794   19.1949 C      0  0  0         999    11
    5.6284   -0.1767   19.6006 C      0  0  0         999    12
    6.4531   -0.0178   20.7282 C      0  0  0         999    13
    6.8734   -1.1740   21.4058 C      0  0  0         999    14
    6.8706    1.3428   21.1926 C      0  0  0         999    15
    8.2358    1.2570   21.8624 C      0  0  0         999    16
    8.6625    2.6134   22.3305 C      0  0  0         999    17
   10.0068    3.1136   22.4505 C      0  0  0         999    18
    9.9939    4.3894   22.9067 N      0  0  0           1  1624
    8.7101    4.7029   23.0873 N      0  0  0         999    20
    7.8422    3.6629   22.7438 C      0  0  0         999    21
    5.4031   -6.4106   18.6296 H      0  0  0         999    22
    5.8598   -4.2984   19.3336 H      0  0  0         999    23
    4.6328   -5.0969   20.3170 H      0  0  0         999    24
    6.7097   -7.0239   21.6799 H      0  0  0         999    25
    8.1379   -6.6780   23.6324 H      0  0  0         999    26
    8.0191   -2.5773   23.1366 H      0  0  0         999    27
    4.6610   -1.5899   18.3484 H      0  0  0         999    28
    5.2832    0.6606   19.0693 H      0  0  0         999    29
    7.4857   -1.0959   22.2550 H      0  0  0         999    30
    6.1465    1.7177   21.9009 H      0  0  0         999    31
    6.9259    2.0110   20.3461 H      0  0  0         999    32
    8.1785    0.5879   22.7080 H      0  0  0         999    33
    8.9587    0.8789   21.1546 H      0  0  0         999    34
   10.8732    2.5681   22.2180 H      0  0  0         999    35
   10.7622    4.9588   23.0685 H      0  0  0         999    36
    6.7932    3.6701   22.7877 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 25  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  9 14  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 13 14  2  0
 13 15  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 21 37  1  0
M  END
>  <Name>  (307)
KRI-LIF-2e3dfaa5-1
 
>  <G-TOT>  (307)
-38.933
 
>  <RESIDUE_1>  (307)
HIS(41)A
 
>  <RESIDUE_2>  (307)
SER(144)A
 
>  <RESIDUE_3>  (307)
GLU(166)A
 
>  <original SMILES>  (307)
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
 
>  <ref_mols>  (307)
x0107_0
 
>  <ref_pdb>  (307)
x1093_0
 
$$$$
MUS-SCH-c2f96c06-4
  THINK    52020    3D                        MUS-SCH-C2F96C06-4(1)
 
 37 39                        999 V2000
    5.9710   -6.3329   19.3996 O      0  0  0           1   312
    5.6721   -5.1076   20.0236 C      0  0  0         999     2
    6.5345   -4.9378   21.2356 C      0  0  0         999     3
    6.9822   -6.0515   21.9674 C      0  0  0         999     4
    7.8030   -5.8410   23.0945 C      0  0  0         999     5
    8.1796   -4.6117   23.5153 N      0  0  0         999     6
    7.7397   -3.5377   22.8163 C      0  0  0         999     7
    6.9210   -3.6612   21.6750 C      0  0  0         999     8
    6.4670   -2.4403   20.9372 C      0  0  0         999     9
    5.6811   -2.5935   19.8446 N      0  0  0           1  1339
    5.2724   -1.4794   19.1949 C      0  0  0         999    11
    5.6284   -0.1767   19.6006 C      0  0  0         999    12
    6.4531   -0.0178   20.7282 C      0  0  0         999    13
    6.8734   -1.1740   21.4058 C      0  0  0         999    14
    6.8706    1.3428   21.1926 C      0  0  0         999    15
    8.2358    1.2570   21.8624 C      0  0  0         999    16
    8.6625    2.6134   22.3305 C      0  0  0         999    17
   10.0068    3.1136   22.4505 C      0  0  0         999    18
    9.9939    4.3894   22.9067 N      0  0  0           1  1624
    8.7101    4.7029   23.0873 N      0  0  0         999    20
    7.8422    3.6629   22.7438 C      0  0  0         999    21
    5.4031   -6.4106   18.6296 H      0  0  0         999    22
    5.8598   -4.2984   19.3336 H      0  0  0         999    23
    4.6328   -5.0969   20.3170 H      0  0  0         999    24
    6.7097   -7.0239   21.6799 H      0  0  0         999    25
    8.1379   -6.6780   23.6324 H      0  0  0         999    26
    8.0191   -2.5773   23.1366 H      0  0  0         999    27
    4.6610   -1.5899   18.3484 H      0  0  0         999    28
    5.2832    0.6606   19.0693 H      0  0  0         999    29
    7.4857   -1.0959   22.2550 H      0  0  0         999    30
    6.1465    1.7177   21.9009 H      0  0  0         999    31
    6.9259    2.0110   20.3461 H      0  0  0         999    32
    8.1785    0.5879   22.7080 H      0  0  0         999    33
    8.9587    0.8789   21.1546 H      0  0  0         999    34
   10.8732    2.5681   22.2180 H      0  0  0         999    35
   10.7622    4.9588   23.0685 H      0  0  0         999    36
    6.7932    3.6701   22.7877 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  2 24  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 25  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  9 14  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 13 14  2  0
 13 15  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 21 37  1  0
M  END
>  <Name>  (308)
MUS-SCH-c2f96c06-4
 
>  <G-TOT>  (308)
-38.933
 
>  <RESIDUE_1>  (308)
HIS(41)A
 
>  <RESIDUE_2>  (308)
SER(144)A
 
>  <RESIDUE_3>  (308)
GLU(166)A
 
>  <original SMILES>  (308)
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
 
>  <ref_mols>  (308)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (308)
x1093_0
 
$$$$
PET-SGC-2e937068-1
  THINK    52020    3D                        PET-SGC-2E937068-1(55)
 
 38 39                        999 V2000
    4.9052   -4.3331   24.9633 C      0  0  0         999     1
    4.8687   -5.2038   23.7461 C      0  0  0         999     2
    3.7878   -6.0706   23.5079 C      0  0  0         999     3
    3.7931   -6.8618   22.3411 C      0  0  0         999     4
    4.7968   -6.8350   21.4345 N      0  0  0         999  1344
    5.8437   -6.0078   21.6688 C      0  0  0         999     6
    5.9133   -5.1795   22.8077 C      0  0  0         999     7
    7.0395   -4.3208   23.0059 N      0  0  0           1  1309
    8.0524   -4.3133   22.1059 C      0  0  0         999     9
    8.0042   -5.0320   21.1362 O      0  0  0           1   312
    9.2314   -3.4143   22.3134 C      0  0  0         999    11
    8.9860   -2.0797   21.6221 C      0  0  0         999    12
   10.0912   -1.2010   21.8487 N      0  0  0         999    13
    9.8847    0.1378   21.8808 C      0  0  0         999    14
    8.7729    0.5815   21.7186 O      0  0  0           1  1621
   11.0343    1.0670   22.1173 C      0  0  0         999    16
   10.8215    2.4566   22.1409 C      0  0  0         999    17
   11.9013    3.3310   22.3621 C      0  0  0         999    18
   13.1948    2.8166   22.5597 C      0  0  0         999    19
   13.4089    1.4254   22.5362 C      0  0  0         999    20
   12.3289    0.5509   22.3160 C      0  0  0         999    21
   12.5387   -0.8129   22.2949 F      0  0  0         999    22
    5.8119   -3.7463   24.9616 H      0  0  0         999    23
    4.8801   -4.9520   25.8480 H      0  0  0         999    24
    4.0496   -3.6740   24.9604 H      0  0  0         999    25
    2.9897   -6.1278   24.1879 H      0  0  0         999    26
    2.9794   -7.5023   22.1675 H      0  0  0         999    27
    6.6326   -5.9825   20.9765 H      0  0  0         999    28
    7.0782   -3.7436   23.7846 H      0  0  0         999    29
    9.3749   -3.2494   23.3710 H      0  0  0         999    30
   10.1144   -3.8775   21.8984 H      0  0  0         999    31
    8.0858   -1.6321   22.0169 H      0  0  0         999    32
    8.8694   -2.2421   20.5608 H      0  0  0         999    33
   10.9825   -1.5609   21.9786 H      0  0  0         999    34
    9.8560    2.8420   21.9935 H      0  0  0         999    35
   11.7411    4.3686   22.3795 H      0  0  0         999    36
   14.0004    3.4694   22.7247 H      0  0  0         999    37
   14.3747    1.0404   22.6829 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 16  1  0
 14 15  2  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
 20 38  1  0
 21 22  1  0
M  END
>  <Name>  (309)
PET-SGC-2e937068-1
 
>  <G-TOT>  (309)
-38.923
 
>  <RESIDUE_1>  (309)
HIS(41)A
 
>  <RESIDUE_2>  (309)
ASN(142)A
 
>  <RESIDUE_3>  (309)
GLU(166)A
 
>  <original SMILES>  (309)
Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F
 
>  <ref_mols>  (309)
x0107_0,x0426_0
 
>  <ref_pdb>  (309)
x1093_0
 
$$$$
CHR-SOS-f7373dd1-3
  THINK    52020    3D                        CHR-SOS-F7373DD1-3(5)
 
 43 45                        999 V2000
    4.5843    0.6968   24.1217 C      0  0  0         999     1
    6.0714    0.5827   24.2501 C      0  0  0         999     2
    6.6922    0.6639   25.4170 N      0  0  0           1  1823
    8.0752    0.5214   25.2211 C      0  0  0         999     4
    8.4355    0.3377   23.9038 C      0  0  0         999     5
    9.8408    0.1598   23.4195 C      0  0  0         999     6
    9.8437   -0.7129   22.1714 C      0  0  0         999     7
    9.0296   -0.0676   21.0936 C      0  0  0         999     8
    8.9682    1.1374   21.0341 O      0  0  0           1  1621
    8.3661   -0.8298   20.1909 N      0  0  0         999    10
    7.5898   -0.2082   19.1633 C      0  0  0         999    11
    7.5160    1.1918   19.0818 C      0  0  0         999    12
    6.7337    1.7529   18.0572 C      0  0  0         999    13
    6.0731    0.8934   17.1559 C      0  0  0         999    14
    6.1480   -0.4554   17.2312 N      0  0  0           1  1344
    6.8930   -0.9965   18.2247 C      0  0  0         999    16
   10.4397    1.5212   23.0915 C      0  0  0         999    17
   11.8825    1.3584   22.6319 C      0  0  0         999    18
   12.7094    0.7069   23.7324 C      0  0  0         999    19
   12.1401   -0.6650   24.0687 C      0  0  0         999    20
   10.7007   -0.5286   24.5471 C      0  0  0         999    21
    7.0782    0.3415   22.9199 S      0  0  0         999    22
    4.3043    0.6008   23.0831 H      0  0  0         999    23
    4.1133   -0.0885   24.6944 H      0  0  0         999    24
    4.2626    1.6579   24.4948 H      0  0  0         999    25
    8.7713    0.5519   26.0066 H      0  0  0         999    26
   10.8590   -0.8401   21.8257 H      0  0  0         999    27
    9.4226   -1.6787   22.4087 H      0  0  0         999    28
    8.4177   -1.7971   20.2418 H      0  0  0         999    29
    8.0296    1.8012   19.7655 H      0  0  0         999    30
    6.6430    2.7949   17.9647 H      0  0  0         999    31
    5.4956    1.3202   16.3900 H      0  0  0         999    32
    6.9538   -2.0422   18.2986 H      0  0  0         999    33
    9.8635    1.9858   22.3050 H      0  0  0         999    34
   10.4127    2.1459   23.9721 H      0  0  0         999    35
   12.2961    2.3287   22.4000 H      0  0  0         999    36
   11.9090    0.7374   21.7486 H      0  0  0         999    37
   13.7302    0.5985   23.3968 H      0  0  0         999    38
   12.6866    1.3301   24.6141 H      0  0  0         999    39
   12.7350   -1.1184   24.8479 H      0  0  0         999    40
   12.1672   -1.2897   23.1882 H      0  0  0         999    41
   10.2980   -1.5082   24.7583 H      0  0  0         999    42
   10.6727    0.0747   25.4425 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  6 17  1  0
  6 21  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 34  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
M  END
>  <Name>  (310)
CHR-SOS-f7373dd1-3
 
>  <G-TOT>  (310)
-38.852
 
>  <RESIDUE_1>  (310)
SER(144)A
 
>  <RESIDUE_2>  (310)
GLU(166)A
 
>  <RESIDUE_3>  (310)
GLN(189)A
 
>  <original SMILES>  (310)
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1
 
>  <ref_mols>  (310)
x0678_0,x0946_0
 
>  <ref_pdb>  (310)
x1093_0
 
$$$$
MED-UNK-28939ac5-3
  THINK    52020    3D                        MED-UNK-28939AC5-3(1)
 
 35 37                        999 V2000
    5.7138   -6.8186   21.6628 N      0  0  0           1  1309
    6.2312   -5.6902   21.1198 C      0  0  0         999     2
    5.7355   -5.2092   20.1287 O      0  0  0         999     3
    7.4216   -5.0440   21.7572 C      0  1  0         999     4
    8.2880   -6.1193   22.4452 C      0  0  0         999     5
    8.6093   -5.6265   23.8720 C      0  1  0         999     6
    8.1585   -6.5734   24.8101 O      0  0  0           1   331
    7.8611   -4.2928   24.0833 C      0  0  0         999     8
    6.9544   -4.0698   22.8574 C      0  2  0         999     9
    7.1008   -2.6604   22.3749 C      0  0  0         999    10
    6.1059   -1.9471   21.7499 C      0  0  0         999    11
    6.6080   -0.3975   21.3410 S      0  0  0         999    12
    8.1488   -0.6144   21.9719 C      0  0  0         999    13
    9.2169    0.4343   21.9545 C      0  0  0         999    14
    8.9486    1.6550   21.3959 N      0  0  0         999    15
    9.8317    2.5730   21.3601 N      0  0  0           1  1621
   11.0832    2.3801   21.8777 C      0  0  0         999    17
   11.4483    1.1554   22.4733 C      0  0  0         999    18
   10.4778    0.1443   22.5136 C      0  0  0         999    19
    8.3120   -1.8709   22.5067 C      0  0  0         999    20
    4.9425   -7.2433   21.2557 H      0  0  0         999    21
    6.1146   -7.2019   22.4586 H      0  0  0         999    22
    8.0020   -4.5168   21.0144 H      0  0  0         999    23
    9.2068   -6.2506   21.8929 H      0  0  0         999    24
    7.7484   -7.0538   22.4906 H      0  0  0         999    25
    9.6732   -5.4754   23.9806 H      0  0  0         999    26
    8.3727   -6.2383   25.6839 H      0  0  0         999    27
    7.2549   -4.3555   24.9749 H      0  0  0         999    28
    8.5685   -3.4817   24.1729 H      0  0  0         999    29
    5.9248   -4.2684   23.1163 H      0  0  0         999    30
    5.1467   -2.3256   21.5520 H      0  0  0         999    31
   11.7856    3.1592   21.8306 H      0  0  0         999    32
   12.4086    1.0066   22.8709 H      0  0  0         999    33
   10.6823   -0.7917   22.9432 H      0  0  0         999    34
    9.1982   -2.2148   22.9527 H      0  0  0         999    35
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6  8  1  0
  6 26  1  0
  7 27  1  0
  8  9  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 32  1  0
 18 19  2  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END
>  <Name>  (311)
MED-UNK-28939ac5-3
 
>  <G-TOT>  (311)
-38.835
 
>  <RESIDUE_1>  (311)
CYS(44)A
 
>  <RESIDUE_2>  (311)
ASN(142)A
 
>  <RESIDUE_3>  (311)
GLU(166)A
 
>  <original SMILES>  (311)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1
 
>  <ref_mols>  (311)
x0874_0
 
>  <ref_pdb>  (311)
x1093_0
 
$$$$
TRY-UNI-9f475305-6
  THINK    52020    3D                        TRY-UNI-9F475305-6(1)
 
 43 45                        999 V2000
    6.2012    6.7967   22.1433 C      0  0  0         999     1
    6.4087    5.3221   22.2965 C      0  0  0         999     2
    5.4677    4.3520   22.0593 O      0  0  0           3  1628
    5.9634    3.1706   22.2853 N      0  0  0         999     4
    7.2493    3.2993   22.6814 C      0  0  0         999     5
    7.5845    4.7082   22.7023 C      0  0  0         999     6
    8.1716    2.1753   23.0380 C      0  0  0         999     7
    9.5150    2.5541   22.7257 N      0  0  0         999     8
   10.4120    1.6007   22.3760 C      0  0  0         999     9
   10.0728    0.4424   22.3231 O      0  0  0         999    10
   11.8237    1.9833   22.0552 C      0  0  0         999    11
   12.7445    0.8583   22.4134 C      0  0  0         999    12
   13.3038    0.7904   23.7017 C      0  0  0         999    13
   14.1699   -0.2660   24.0390 C      0  0  0         999    14
   14.4773   -1.2551   23.0886 C      0  0  0         999    15
   13.9177   -1.1882   21.7982 C      0  0  0         999    16
   14.2451   -2.2403   20.7848 C      0  0  0         999    17
   14.5183   -3.1188   19.9384 N      0  0  0           1   309
   13.0506   -0.1321   21.4610 C      0  0  0         999    19
    9.8875    3.8560   22.7790 C      0  0  0         999    20
    9.0830    4.7024   23.0893 O      0  0  0         999    21
   11.1622    4.2088   22.4840 N      0  0  0           1  1822
   11.5549    5.5829   22.5381 C      0  0  0         999    23
   12.0647    5.9667   23.9245 C      0  0  0         999    24
   10.6646    6.3845   23.4841 C      0  0  0         999    25
    5.1885    6.9793   21.8143 H      0  0  0         999    26
    6.3639    7.2833   23.0938 H      0  0  0         999    27
    6.8954    7.1866   21.4131 H      0  0  0         999    28
    8.4977    5.1567   22.9622 H      0  0  0         999    29
    8.0935    1.9677   24.0950 H      0  0  0         999    30
    7.9034    1.2936   22.4746 H      0  0  0         999    31
   11.9071    2.1926   20.9990 H      0  0  0         999    32
   12.0949    2.8636   22.6191 H      0  0  0         999    33
   13.0751    1.5286   24.4125 H      0  0  0         999    34
   14.5870   -0.3153   25.0015 H      0  0  0         999    35
   15.1237   -2.0433   23.3405 H      0  0  0         999    36
   12.6323   -0.0832   20.4992 H      0  0  0         999    37
   11.8087    3.5290   22.2363 H      0  0  0         999    38
   11.9721    6.0573   21.6619 H      0  0  0         999    39
   12.0338    5.1291   24.6053 H      0  0  0         999    40
   12.8407    6.7114   24.0241 H      0  0  0         999    41
    9.9046    5.7639   23.9358 H      0  0  0         999    42
   10.4552    7.4229   23.2738 H      0  0  0         999    43
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 20  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 19  1  0
 17 18  3  0
 19 37  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 38  1  0
 23 24  1  0
 23 25  1  0
 23 39  1  0
 24 25  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END
>  <Name>  (312)
TRY-UNI-9f475305-6
 
>  <G-TOT>  (312)
-38.831
 
>  <RESIDUE_1>  (312)
HIS(41)A
 
>  <RESIDUE_2>  (312)
GLU(166)A
 
>  <RESIDUE_3>  (312)
GLN(189)A
 
>  <original SMILES>  (312)
Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1
 
>  <ref_mols>  (312)
x0104_0,x0161_0
 
>  <ref_pdb>  (312)
x1093_0
 
$$$$
SAM-UNK-903735bd-1
  THINK    52020    3D                        SAM-UNK-903735BD-1(13)
 
 48 50                        999 V2000
    5.9386   -6.5176   20.7407 C      0  0  0         999     1
    6.0118   -5.1275   21.2915 C      0  0  0         999     2
    5.5287   -4.2073   20.6754 O      0  0  0           1  1335
    6.6198   -4.9011   22.4810 N      0  0  0           1  1309
    6.6844   -3.5693   22.9980 C      0  0  0         999     5
    6.7132   -2.5664   21.8518 C      0  0  0         999     6
    6.7751   -1.1808   22.4152 C      0  0  0         999     7
    7.3782   -0.8105   23.6167 C      0  0  0         999     8
    7.2026    0.5679   23.7624 N      0  0  0         999  1822
    6.5026    1.0727   22.6628 C      0  0  0         999    10
    6.0788    2.3687   22.3198 C      0  0  0         999    11
    6.3786    3.5188   23.2303 C      0  0  0         999    12
    7.6473    4.1162   22.8597 N      0  0  0         999    13
    8.7037    3.1063   22.9957 C      0  0  0         999    14
   10.0876    3.6963   22.6575 C      0  0  0         999    15
   10.3866    5.0236   23.3731 C      0  0  0         999    16
   11.5039    5.6309   22.7701 O      0  0  0           3  1624
    9.1986    6.0032   23.3356 C      0  0  0         999    18
    7.8344    5.3500   23.6353 C      0  0  0         999    19
    5.3733    2.5858   21.1218 C      0  0  0         999    20
    5.0911    1.5068   20.2658 C      0  0  0         999    21
    4.3989    1.7201   19.0908 F      0  0  0         999    22
    5.5150    0.2086   20.6081 C      0  0  0         999    23
    6.2212   -0.0080   21.8058 C      0  0  0         999    24
    6.4193   -7.2042   21.4219 H      0  0  0         999    25
    4.9034   -6.8004   20.6171 H      0  0  0         999    26
    6.4375   -6.5522   19.7833 H      0  0  0         999    27
    7.0090   -5.6373   22.9784 H      0  0  0         999    28
    5.8181   -3.3824   23.6154 H      0  0  0         999    29
    7.5789   -3.4591   23.5930 H      0  0  0         999    30
    5.8174   -2.6734   21.2580 H      0  0  0         999    31
    7.5811   -2.7461   21.2348 H      0  0  0         999    32
    7.8729   -1.4492   24.2879 H      0  0  0         999    33
    7.5186    1.0949   24.5132 H      0  0  0         999    34
    5.5954    4.2579   23.1448 H      0  0  0         999    35
    6.4313    3.1665   24.2502 H      0  0  0         999    36
    8.4957    2.2813   22.3302 H      0  0  0         999    37
    8.7149    2.7434   24.0129 H      0  0  0         999    38
   10.8504    2.9765   22.9168 H      0  0  0         999    39
   10.1321    3.8679   21.5918 H      0  0  0         999    40
   10.6252    4.8119   24.4049 H      0  0  0         999    41
   11.6691    6.4553   23.2335 H      0  0  0         999    42
    9.3734    6.7951   24.0488 H      0  0  0         999    43
    9.1538    6.4412   22.3492 H      0  0  0         999    44
    7.0455    6.0465   23.3920 H      0  0  0         999    45
    7.7819    5.1141   24.6878 H      0  0  0         999    46
    5.0573    3.5542   20.8669 H      0  0  0         999    47
    5.3038   -0.5979   19.9697 H      0  0  0         999    48
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  1  0
 10 24  2  0
 11 12  1  0
 11 20  2  0
 12 13  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 15 40  1  0
 16 18  1  0
 16 17  1  0
 16 41  1  0
 17 42  1  0
 18 19  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 21  1  0
 20 47  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 48  1  0
M  END
>  <Name>  (313)
SAM-UNK-903735bd-1
 
>  <G-TOT>  (313)
-38.797
 
>  <RESIDUE_1>  (313)
ASN(142)A
 
>  <RESIDUE_2>  (313)
GLY(143)A
 
>  <RESIDUE_3>  (313)
GLU(166)A
 
>  <original SMILES>  (313)
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12
 
>  <ref_mols>  (313)
x0072_0,x0104_0,x0387_0
 
>  <ref_pdb>  (313)
x1093_0
 
$$$$
ANT-OPE-a517596a-1
  THINK    52020    3D                        ANT-OPE-A517596A-1(5)
 
 43 45                        999 V2000
    5.7910    1.0152   27.8686 C      0  0  0         999     1
    6.7058    1.0334   26.7436 N      0  0  0           1  1823
    6.0554    1.6526   25.6051 C      0  0  0         999     3
    7.0938   -0.3203   26.3982 C      0  0  0         999     4
    8.0382   -0.2772   25.2376 C      0  0  0         999     5
    9.4710   -0.1811   25.3090 C      0  0  0         999     6
    9.9669   -0.1700   24.0061 C      0  0  0         999     7
   11.4068   -0.0859   23.6053 C      0  0  0         999     8
   11.7582   -0.0815   22.2440 C      0  0  0         999     9
   13.1111   -0.0035   21.8660 C      0  0  0         999    10
   14.1137    0.0701   22.8490 C      0  0  0         999    11
   13.7628    0.0657   24.2122 C      0  0  0         999    12
   12.4096   -0.0114   24.5902 C      0  0  0         999    13
    8.8710   -0.2522   23.1434 N      0  0  0         999    14
    8.9767   -0.2663   21.1362 S      0  0  0         999    15
   10.1885   -0.9109   20.7350 O      0  0  0         999  1621
    8.9481    1.0733   20.6367 O      0  0  0           1  1621
    7.5625   -1.2001   20.4865 C      0  0  0         999    18
    7.0153   -0.8755   19.2346 C      0  0  0         999    19
    5.9157   -1.6247   18.7807 C      0  0  0         999    20
    5.4223   -2.6687   19.5893 C      0  0  0         999    21
    5.9523   -2.9851   20.7930 N      0  0  0           1  1335
    7.0050   -2.2566   21.2357 C      0  0  0         999    23
    7.6901   -0.3230   23.8874 C      0  0  0         999    24
    6.2655    0.5558   28.7231 H      0  0  0         999    25
    5.5089    2.0276   28.1171 H      0  0  0         999    26
    4.9083    0.4522   27.6032 H      0  0  0         999    27
    6.7283    1.6715   24.7605 H      0  0  0         999    28
    5.7725    2.6631   25.8602 H      0  0  0         999    29
    5.1719    1.0878   25.3465 H      0  0  0         999    30
    6.2159   -0.8876   26.1263 H      0  0  0         999    31
    7.5790   -0.7855   27.2435 H      0  0  0         999    32
   10.0432   -0.1284   26.1880 H      0  0  0         999    33
   11.0104   -0.1364   21.5089 H      0  0  0         999    34
   13.3725   -0.0002   20.8489 H      0  0  0         999    35
   15.1232    0.1283   22.5666 H      0  0  0         999    36
   14.5108    0.1198   24.9470 H      0  0  0         999    37
   12.1480   -0.0132   25.6071 H      0  0  0         999    38
    7.4152   -0.0966   18.6551 H      0  0  0         999    39
    5.4695   -1.4103   17.8547 H      0  0  0         999    40
    4.6045   -3.2275   19.2405 H      0  0  0         999    41
    7.4215   -2.4871   22.1716 H      0  0  0         999    42
    6.7169   -0.3972   23.5004 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
  2  4  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 10 35  1  0
 11 12  2  0
 11 36  1  0
 12 13  1  0
 12 37  1  0
 13 38  1  0
 14 24  1  0
 14 15  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 39  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 21 41  1  0
 22 23  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (314)
ANT-OPE-a517596a-1
 
>  <G-TOT>  (314)
-38.742
 
>  <RESIDUE_1>  (314)
GLY(143)A
 
>  <RESIDUE_2>  (314)
GLU(166)A
 
>  <RESIDUE_3>  (314)
GLN(189)A
 
>  <original SMILES>  (314)
CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1
 
>  <ref_mols>  (314)
x0072_0
 
>  <ref_pdb>  (314)
x1093_0
 
$$$$
JOH-MSK-a63bdd1d-4
  THINK    52020    3D                        JOH-MSK-A63BDD1D-4(1)
 
 30 31                        999 V2000
    5.1061   -6.5647   21.3678 C      0  0  0         999     1
    6.4946   -6.0055   21.3562 C      0  0  0         999     2
    7.3279   -6.4727   20.6168 O      0  0  0           1   312
    6.8169   -4.9751   22.1752 N      0  0  0           1  1309
    8.1462   -4.4484   22.1561 C      0  0  0         999     5
    8.1247   -2.9673   22.5101 C      0  0  0         999     6
    7.2860   -2.2364   21.5085 C      0  0  0         999     7
    6.1957   -2.7593   20.8144 C      0  0  0         999     8
    5.7080   -1.7480   19.9831 N      0  0  0         999     9
    6.4731   -0.5905   20.1508 C      0  0  0         999    10
    6.4023    0.6874   19.5688 C      0  0  0         999    11
    7.3288    1.6808   19.9352 C      0  0  0         999    12
    8.3269    1.3970   20.8839 C      0  0  0         999    13
    9.2532    2.3908   21.2500 O      0  0  0           1  1621
    8.3986    0.1179   21.4672 C      0  0  0         999    15
    7.4714   -0.8752   21.1015 C      0  0  0         999    16
    4.5037   -6.0270   22.0849 H      0  0  0         999    17
    4.6702   -6.4627   20.3849 H      0  0  0         999    18
    5.1413   -7.6096   21.6391 H      0  0  0         999    19
    6.1504   -4.5975   22.7701 H      0  0  0         999    20
    8.7522   -4.9797   22.8750 H      0  0  0         999    21
    8.5674   -4.5748   21.1697 H      0  0  0         999    22
    9.1319   -2.5778   22.4881 H      0  0  0         999    23
    7.7069   -2.8364   23.4974 H      0  0  0         999    24
    5.8122   -3.7330   20.9005 H      0  0  0         999    25
    4.9528   -1.8358   19.3808 H      0  0  0         999    26
    5.6574    0.9006   18.8601 H      0  0  0         999    27
    7.2749    2.6347   19.4998 H      0  0  0         999    28
    9.8417    2.0008   21.9006 H      0  0  0         999    29
    9.1441   -0.0951   22.1753 H      0  0  0         999    30
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 21  1  0
  5 22  1  0
  6  7  1  0
  6 23  1  0
  6 24  1  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  8 25  1  0
  9 10  1  0
  9 26  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 13 15  2  0
 13 14  1  0
 14 29  1  0
 15 16  1  0
 15 30  1  0
M  END
>  <Name>  (315)
JOH-MSK-a63bdd1d-4
 
>  <G-TOT>  (315)
-38.71
 
>  <RESIDUE_1>  (315)
HIS(41)A
 
>  <RESIDUE_2>  (315)
ASN(142)A
 
>  <RESIDUE_3>  (315)
GLU(166)A
 
>  <original SMILES>  (315)
CC(=O)NCCc1c[nH]c2ccc(O)cc12
 
>  <ref_mols>  (315)
x0104_0
 
>  <ref_pdb>  (315)
x1093_0
 
$$$$
LON-WEI-adc59df6-78
  THINK    52020    3D                        LON-WEI-ADC59DF6-78(18)
 
 55 56                        999 V2000
    5.6234   -1.2448   18.7644 C      0  0  0         999     1
    6.0103   -0.9343   20.0060 C      0  0  0         999     2
    6.2490   -2.0182   21.0105 C      0  0  0         999     3
    6.0814   -3.1738   20.7031 O      0  0  0           1  1335
    6.6534   -1.7025   22.2645 N      0  0  0         999     5
    6.8913   -2.7386   23.2209 C      0  0  0         999     6
    7.3228   -2.4121   24.5187 C      0  0  0         999     7
    7.5580   -3.4316   25.4595 C      0  0  0         999     8
    7.3621   -4.7773   25.1038 C      0  0  0         999     9
    7.6123   -5.8609   26.1055 C      0  0  0         999    10
    9.0609   -6.3219   26.0099 C      0  0  0         999    11
    9.3386   -6.8568   24.6398 C      0  0  0         999    12
    9.5703   -7.3036   23.4958 N      0  0  0         999    13
    6.9302   -5.1049   23.8046 C      0  0  0         999    14
    6.6941   -4.0857   22.8641 C      0  0  0         999    15
    6.8421   -0.3338   22.6314 C      0  1  0         999    16
    8.2547    0.0734   22.3481 C      0  0  0         999    17
    8.5343    0.5387   21.2694 O      0  0  0           1  1621
    9.2116   -0.0793   23.2947 N      0  0  0         999    19
   10.5593    0.3114   23.0185 C      0  0  0         999    20
   11.4317    0.0387   24.2362 C      0  0  0         999    21
   11.0838   -0.4860   21.8315 C      0  0  0         999    22
   10.5990    1.7975   22.6881 C      0  0  0         999    23
    6.5606   -0.1676   24.0923 C      0  0  0         999    24
    5.6349   -1.0059   24.7339 C      0  0  0         999    25
    5.4011   -0.8036   26.1054 C      0  0  0         999    26
    6.1095    0.2151   26.7740 C      0  0  0         999    27
    7.0052    1.0199   26.1574 N      0  0  0           1  1823
    7.2227    0.8321   24.8337 C      0  0  0         999    29
    5.4565   -0.4839   18.0607 H      0  0  0         999    30
    5.4867   -2.2497   18.4930 H      0  0  0         999    31
    6.1472    0.0707   20.2775 H      0  0  0         999    32
    7.4700   -1.4075   24.7854 H      0  0  0         999    33
    7.8803   -3.1861   26.4284 H      0  0  0         999    34
    7.4213   -5.4820   27.0983 H      0  0  0         999    35
    6.9555   -6.6947   25.9058 H      0  0  0         999    36
    9.2388   -7.0973   26.7401 H      0  0  0         999    37
    9.7162   -5.4864   26.2081 H      0  0  0         999    38
    6.7842   -6.1095   23.5379 H      0  0  0         999    39
    6.3707   -4.3299   21.8957 H      0  0  0         999    40
    6.1677    0.2880   22.0622 H      0  0  0         999    41
    8.9831   -0.4538   24.1598 H      0  0  0         999    42
   11.0683    0.6000   25.0841 H      0  0  0         999    43
   12.4485    0.3328   24.0213 H      0  0  0         999    44
   11.4053   -1.0157   24.4666 H      0  0  0         999    45
   10.4715   -0.2996   20.9619 H      0  0  0         999    46
   12.1016   -0.1904   21.6233 H      0  0  0         999    47
   11.0582   -1.5392   22.0685 H      0  0  0         999    48
    9.9829    2.0006   21.8250 H      0  0  0         999    49
   11.6172    2.0906   22.4784 H      0  0  0         999    50
   10.2310    2.3616   23.5319 H      0  0  0         999    51
    5.1321   -1.7611   24.2054 H      0  0  0         999    52
    4.7103   -1.4011   26.6229 H      0  0  0         999    53
    5.9338    0.3564   27.8002 H      0  0  0         999    54
    7.9101    1.4544   24.3415 H      0  0  0         999    55
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 35  1  0
 10 36  1  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  3  0
 14 15  1  0
 14 39  1  0
 15 40  1  0
 16 17  1  0
 16 24  1  0
 16 41  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 27 28  2  0
 27 54  1  0
 28 29  1  0
 29 55  1  0
M  END
>  <Name>  (316)
LON-WEI-adc59df6-78
 
>  <G-TOT>  (316)
-38.709
 
>  <RESIDUE_1>  (316)
GLY(143)A
 
>  <RESIDUE_2>  (316)
GLU(166)A
 
>  <RESIDUE_3>  (316)
GLN(189)A
 
>  <original SMILES>  (316)
C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (316)
x0072_0
 
>  <ref_pdb>  (316)
x1093_0
 
$$$$
CHR-SOS-b301fc01-5
  THINK    52020    3D                        CHR-SOS-B301FC01-5(3)
 
 44 46                        999 V2000
    8.5979    1.2827   20.4215 O      0  0  0           1  1621
    8.3323    0.3785   21.1773 C      0  0  0         999     2
    7.4880   -0.6062   20.7854 N      0  0  0         999     3
    6.9114   -0.5751   19.4772 C      0  0  0         999     4
    6.0307   -1.5896   19.0681 C      0  0  0         999     5
    5.4967   -1.5160   17.7696 C      0  0  0         999     6
    5.8555   -0.4297   16.9459 C      0  0  0         999     7
    6.7001    0.5504   17.3413 N      0  0  0           1  1344
    7.2231    0.4744   18.5886 C      0  0  0         999     9
    8.9358    0.3460   22.5468 C      0  0  0         999    10
    7.9799   -0.3429   23.5118 C      0  0  0         999    11
    7.7288   -1.7456   23.0532 C      0  0  0         999    12
    7.5255   -2.8812   22.6819 C      0  0  0         999    13
    7.2744   -4.2840   22.2232 C      0  0  0         999    14
    6.2654   -5.0693   22.7984 C      0  0  0         999    15
    6.1026   -6.3792   22.3029 C      0  0  0         999    16
    6.8980   -6.8635   21.3009 N      0  0  0         999  1344
    7.8156   -6.1511   20.7771 N      0  0  0           1   312
    8.0430   -4.8677   21.1960 C      0  0  0         999    19
    8.5947   -0.3640   24.9051 C      0  0  0         999    20
    7.6333   -1.0180   25.8887 C      0  0  0         999    21
    6.3265   -0.2374   25.9369 C      0  0  0         999    22
    5.6822   -0.2146   24.5571 C      0  0  0         999    23
    6.6182    0.4499   23.5562 C      0  0  0         999    24
    7.2747   -1.3322   21.3923 H      0  0  0         999    25
    5.7786   -2.3792   19.7127 H      0  0  0         999    26
    4.8415   -2.2579   17.4192 H      0  0  0         999    27
    5.4479   -0.3788   15.9796 H      0  0  0         999    28
    7.8855    1.2250   18.9055 H      0  0  0         999    29
    9.8678   -0.1988   22.5151 H      0  0  0         999    30
    9.1206    1.3557   22.8827 H      0  0  0         999    31
    5.6553   -4.6967   23.5675 H      0  0  0         999    32
    5.3563   -6.9949   22.7109 H      0  0  0         999    33
    8.8059   -4.3066   20.7427 H      0  0  0         999    34
    9.5179   -0.9239   24.8807 H      0  0  0         999    35
    8.7980    0.6482   25.2223 H      0  0  0         999    36
    8.0799   -1.0297   26.8719 H      0  0  0         999    37
    7.4336   -2.0317   25.5740 H      0  0  0         999    38
    5.6538   -0.7083   26.6385 H      0  0  0         999    39
    6.5256    0.7750   26.2560 H      0  0  0         999    40
    4.7561    0.3390   24.6035 H      0  0  0         999    41
    5.4789   -1.2268   24.2400 H      0  0  0         999    42
    6.1636    0.4380   22.5766 H      0  0  0         999    43
    6.8035    1.4706   23.8567 H      0  0  0         999    44
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 15 32  1  0
 16 17  2  0
 16 33  1  0
 17 18  1  0
 18 19  2  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
>  <Name>  (317)
CHR-SOS-b301fc01-5
 
>  <G-TOT>  (317)
-38.668
 
>  <RESIDUE_1>  (317)
HIS(41)A
 
>  <RESIDUE_2>  (317)
SER(144)A
 
>  <RESIDUE_3>  (317)
GLU(166)A
 
>  <original SMILES>  (317)
O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (317)
x0678_0,x0946_0
 
>  <ref_pdb>  (317)
x1093_0
 
$$$$
BAR-COM-21d20d65-2
  THINK    52020    3D                        BAR-COM-21D20D65-2(1)
 
 46 48                        999 V2000
    8.7178   -3.3931   21.7559 C      0  0  0         999     1
    7.2592   -3.6810   22.0867 C      0  2  0         999     2
    6.9037   -3.5051   23.5572 C      0  0  0         999     3
    7.1788   -2.0709   23.9900 C      0  0  0         999     4
    8.6280   -1.7477   23.7990 C      0  0  0         999     5
    9.5948   -2.7631   23.9054 C      0  0  0         999     6
   10.9572   -2.4603   23.7272 C      0  0  0         999     7
   11.3538   -1.1419   23.4421 C      0  0  0         999     8
   10.3867   -0.1246   23.3354 C      0  0  0         999     9
   10.7890    1.2170   23.0466 N      0  0  0         999    10
    9.8582    2.1965   22.9450 C      0  0  0         999    11
    8.6885    1.9364   23.0979 O      0  0  0         999    12
   10.2395    3.4678   22.6717 N      0  0  0           1  1624
   11.6242    3.7758   22.4914 C      0  0  0         999    14
   12.0249    5.0914   22.2070 C      0  0  0         999    15
   13.3974    5.3401   22.0318 C      0  0  0         999    16
   14.3058    4.2693   22.1604 C      0  0  0         999    17
   13.9205    3.0029   22.4393 N      0  0  0         999    18
   12.5972    2.7608   22.5977 C      0  0  0         999    19
    9.0241   -0.4275   23.5127 C      0  0  0         999    20
    6.3563   -2.9593   21.1474 N      0  0  0           1  1335
    5.8167   -4.2369   20.6143 C      0  0  0         999    22
    6.8204   -5.0404   21.4823 C      0  1  0         999    23
    6.1418   -5.8164   22.4400 O      0  0  0           1  1309
    8.8917   -3.5387   20.6999 H      0  0  0         999    25
    8.9501   -2.3719   22.0197 H      0  0  0         999    26
    9.3519   -4.0618   22.3192 H      0  0  0         999    27
    7.5004   -4.1798   24.1531 H      0  0  0         999    28
    5.8571   -3.7288   23.7023 H      0  0  0         999    29
    6.5799   -1.3965   23.3961 H      0  0  0         999    30
    6.9207   -1.9558   25.0325 H      0  0  0         999    31
    9.2997   -3.7482   24.1183 H      0  0  0         999    32
   11.6781   -3.2195   23.8070 H      0  0  0         999    33
   12.3706   -0.9164   23.3092 H      0  0  0         999    34
   11.7283    1.4258   22.9235 H      0  0  0         999    35
    9.5732    4.1689   22.5985 H      0  0  0         999    36
   11.3204    5.8660   22.1276 H      0  0  0         999    37
   13.7406    6.3072   21.8087 H      0  0  0         999    38
   15.3298    4.4644   22.0339 H      0  0  0         999    39
   12.2843    1.7807   22.8074 H      0  0  0         999    40
    8.3027    0.3311   23.4315 H      0  0  0         999    41
    5.6495   -2.4631   21.6516 H      0  0  0         999    42
    6.0529   -4.3411   19.5655 H      0  0  0         999    43
    4.7792   -4.4155   20.8554 H      0  0  0         999    44
    7.5865   -5.5637   20.9294 H      0  0  0         999    45
    6.8039   -6.2911   22.9478 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 21  1  0
  2 23  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 20  2  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  8 34  1  0
  9 20  1  0
  9 10  1  0
 10 11  1  0
 10 35  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 36  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 37  1  0
 16 17  1  0
 16 38  1  0
 17 18  2  0
 17 39  1  0
 18 19  1  0
 19 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 24 46  1  0
M  END
>  <Name>  (318)
BAR-COM-21d20d65-2
 
>  <G-TOT>  (318)
-38.617
 
>  <RESIDUE_1>  (318)
ASN(142)A
 
>  <RESIDUE_2>  (318)
GLY(143)A
 
>  <RESIDUE_3>  (318)
GLU(166)A
 
>  <original SMILES>  (318)
C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O
 
>  <ref_mols>  (318)
x0434_0
 
>  <ref_pdb>  (318)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-17
  THINK    52020    3D                        GAB-REV-4A4E2FF3-17(1)
 
 50 53                        999 V2000
    7.5906   -7.1834   29.1913 C      0  0  0         999     1
    7.0478   -6.3964   28.0391 C      0  0  0         999     2
    6.1527   -5.6045   28.2168 O      0  0  0         999     3
    7.5602   -6.5725   26.7969 N      0  0  0           3   331
    7.0344   -5.8157   25.7033 C      0  0  0         999     5
    8.1208   -5.5820   24.6618 C      0  0  0         999     6
    7.5495   -4.7892   23.5275 C      0  0  0         999     7
    6.9431   -5.3119   22.3855 C      0  0  0         999     8
    6.5589   -4.2313   21.5878 N      0  0  0           1  1309
    6.9087   -3.0329   22.2165 C      0  0  0         999    10
    6.7464   -1.6849   21.8502 C      0  0  0         999    11
    6.1094   -1.3525   20.6136 N      0  0  0         999    12
    5.6382   -2.3909   19.7504 C      0  0  0         999    13
    5.9436    0.0183   20.2403 C      0  0  0         999    14
    7.0566    0.8359   20.8184 C      0  0  0         999    15
    6.8372    2.1842   21.1533 C      0  0  0         999    16
    7.8826    2.9541   21.6956 C      0  0  0         999    17
    9.1480    2.3771   21.9032 C      0  0  0         999    18
   10.2799    2.9267   22.4063 N      0  0  0           1  1822
   11.2003    1.9608   22.3824 N      0  0  0         999    20
   10.7073    0.7515   21.8849 C      0  0  0         999    21
    9.3735    0.9971   21.5605 C      0  0  0         999    22
    8.3230    0.2567   21.0266 C      0  0  0         999    23
    7.2097   -0.6629   22.6997 C      0  0  0         999    24
    7.8359   -0.9881   23.9158 C      0  0  0         999    25
    8.2902    0.0147   24.7485 F      0  0  0         999    26
    7.9991   -2.3374   24.2834 C      0  0  0         999    27
    7.5348   -3.3595   23.4345 C      0  0  0         999    28
    8.3794   -7.8358   28.8465 H      0  0  0         999    29
    7.9848   -6.5059   29.9345 H      0  0  0         999    30
    6.7992   -7.7753   29.6277 H      0  0  0         999    31
    8.2788   -7.2080   26.6504 H      0  0  0         999    32
    6.2167   -6.3585   25.2525 H      0  0  0         999    33
    6.6755   -4.8637   26.0662 H      0  0  0         999    34
    8.4756   -6.5331   24.2925 H      0  0  0         999    35
    8.9400   -5.0375   25.1079 H      0  0  0         999    36
    6.8012   -6.3291   22.1661 H      0  0  0         999    37
    6.1164   -4.3019   20.7270 H      0  0  0         999    38
    5.1886   -1.9555   18.8700 H      0  0  0         999    39
    6.4677   -3.0178   19.4569 H      0  0  0         999    40
    4.9038   -2.9873   20.2722 H      0  0  0         999    41
    4.9987    0.3810   20.6178 H      0  0  0         999    42
    5.9572    0.1023   19.1634 H      0  0  0         999    43
    5.8927    2.6161   20.9990 H      0  0  0         999    44
    7.7176    3.9608   21.9455 H      0  0  0         999    45
   10.3968    3.8370   22.7202 H      0  0  0         999    46
   11.2316   -0.1525   21.7782 H      0  0  0         999    47
    8.4774   -0.7511   20.7750 H      0  0  0         999    48
    7.0878    0.3434   22.4249 H      0  0  0         999    49
    8.4673   -2.5811   25.1913 H      0  0  0         999    50
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 28  2  0
 11 24  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 42  1  0
 14 43  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 44  1  0
 17 18  2  0
 17 45  1  0
 18 22  1  0
 18 19  1  0
 19 20  1  0
 19 46  1  0
 20 21  2  0
 21 22  1  0
 21 47  1  0
 22 23  2  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 27  2  0
 25 26  1  0
 27 28  1  0
 27 50  1  0
M  END
>  <Name>  (319)
GAB-REV-4a4e2ff3-17
 
>  <G-TOT>  (319)
-38.602
 
>  <RESIDUE_1>  (319)
CYS(44)A
 
>  <RESIDUE_2>  (319)
ASN(142)A
 
>  <RESIDUE_3>  (319)
GLN(189)A
 
>  <original SMILES>  (319)
CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12
 
>  <ref_mols>  (319)
x0104_0
 
>  <ref_pdb>  (319)
x1093_0
 
$$$$
LON-WEI-adc59df6-76
  THINK    52020    3D                        LON-WEI-ADC59DF6-76(4)
 
 61 62                        999 V2000
    6.8405    2.7344   20.9523 C      0  0  0         999     1
    6.7817    1.4825   21.4178 C      0  0  0         999     2
    8.0172    0.6383   21.4542 C      0  0  0         999     3
    9.0687    1.0898   21.0679 O      0  0  0           1  1621
    7.9574   -0.6322   21.9223 N      0  0  0         999     5
    9.1442   -1.4288   21.9527 C      0  0  0         999     6
    9.8571   -1.2509   23.2864 C      0  0  0         999     7
   10.2458    0.2090   23.4792 C      0  2  0         999     8
   10.9688    0.3831   24.8408 C      0  0  0         999     9
   12.2580    0.8898   24.5900 O      0  0  0         999    10
   12.4805    1.1761   23.2308 C      0  0  0         999    11
   13.7672    0.5021   22.7730 C      0  0  0         999    12
   12.5847    2.6821   23.0297 C      0  0  0         999    13
   11.2822    0.6156   22.4156 C      0  0  0         999    14
    6.7159   -1.1718   22.3828 C      0  2  0         999    15
    6.6992   -2.6527   22.1651 C      0  0  0         999    16
    6.2736   -3.0963   21.1254 O      0  0  0           1  1335
    7.1570   -3.4889   23.1277 N      0  0  0         999  1309
    7.1381   -4.9028   22.9147 C      0  0  0         999    19
    7.7027   -5.6128   24.1379 C      0  0  0         999    20
    7.9880   -5.2415   21.6969 C      0  0  0         999    21
    5.7058   -5.3610   22.6775 C      0  0  0         999    22
    6.5595   -0.8823   23.8433 C      0  0  0         999    23
    5.8364   -1.7617   24.6657 C      0  0  0         999    24
    5.7182   -1.4427   26.0293 C      0  0  0         999    25
    6.3356   -0.2706   26.5109 C      0  0  0         999    26
    7.0360    0.5745   25.7201 N      0  0  0           1  1823
    7.1417    0.2725   24.4037 C      0  0  0         999    28
    5.9737    3.3263   20.9265 H      0  0  0         999    29
    7.7541    3.1253   20.6118 H      0  0  0         999    30
    5.8684    1.0912   21.7577 H      0  0  0         999    31
    9.8013   -1.1228   21.1518 H      0  0  0         999    32
    8.8816   -2.4682   21.8229 H      0  0  0         999    33
    9.1994   -1.5547   24.0873 H      0  0  0         999    34
   10.7465   -1.8635   23.3017 H      0  0  0         999    35
    9.3749    0.8453   23.4256 H      0  0  0         999    36
   10.4195    1.0825   25.4541 H      0  0  0         999    37
   11.0396   -0.5696   25.3440 H      0  0  0         999    38
   13.6955   -0.5659   22.9150 H      0  0  0         999    39
   14.5962    0.8850   23.3491 H      0  0  0         999    40
   13.9297    0.7145   21.7266 H      0  0  0         999    41
   11.6730    3.1621   23.3539 H      0  0  0         999    42
   13.4147    3.0639   23.6056 H      0  0  0         999    43
   12.7475    2.8933   21.9832 H      0  0  0         999    44
   10.8741    1.3919   21.7854 H      0  0  0         999    45
   11.5838   -0.2381   21.8270 H      0  0  0         999    46
    5.9020   -0.7182   21.8370 H      0  0  0         999    47
    7.4978   -3.1285   23.9613 H      0  0  0         999    48
    7.1074   -5.3791   25.0082 H      0  0  0         999    49
    7.6888   -6.6796   23.9709 H      0  0  0         999    50
    8.7198   -5.2893   24.3026 H      0  0  0         999    51
    7.5962   -4.7425   20.8230 H      0  0  0         999    52
    7.9734   -6.3095   21.5357 H      0  0  0         999    53
    9.0042   -4.9193   21.8676 H      0  0  0         999    54
    5.2969   -4.8626   21.8110 H      0  0  0         999    55
    5.6937   -6.4287   22.5151 H      0  0  0         999    56
    5.1059   -5.1238   23.5436 H      0  0  0         999    57
    5.3976   -2.6312   24.2733 H      0  0  0         999    58
    5.1786   -2.0674   26.6785 H      0  0  0         999    59
    6.2472   -0.0424   27.5320 H      0  0  0         999    60
    7.6769    0.9243   23.7777 H      0  0  0         999    61
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 14  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
  9 38  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 23  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 58  1  0
 25 26  1  0
 25 59  1  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 28 61  1  0
M  END
>  <Name>  (320)
LON-WEI-adc59df6-76
 
>  <G-TOT>  (320)
-38.599
 
>  <RESIDUE_1>  (320)
GLY(143)A
 
>  <RESIDUE_2>  (320)
GLU(166)A
 
>  <RESIDUE_3>  (320)
GLN(189)A
 
>  <original SMILES>  (320)
C=CC(=O)N(CCC1COC(C)(C)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (320)
x0072_0
 
>  <ref_pdb>  (320)
x1093_0
 
$$$$
MAK-UNK-7a704a63-22
  THINK    52020    3D                        MAK-UNK-7A704A63-22(1)
 
 34 35                        999 V2000
   10.0867    1.1688   22.1853 C      0  0  0         999     1
    9.0737    0.9161   21.2421 O      0  0  0           1  1621
    8.5613   -0.3638   21.5231 C      0  0  0         999     3
    9.0923   -1.1168   22.5850 C      0  0  0         999     4
    8.5808   -2.3971   22.8657 C      0  0  0         999     5
    7.5380   -2.9254   22.0847 C      0  0  0         999     6
    7.0185   -4.2267   22.3703 N      0  0  0           1  1309
    6.0136   -4.7354   21.6171 C      0  0  0         999     8
    5.5565   -4.0896   20.7042 O      0  0  0           1  1335
    5.4697   -6.0977   21.9161 C      0  0  0         999    10
    7.0057   -2.1723   21.0212 C      0  0  0         999    11
    7.5165   -0.8915   20.7411 C      0  0  0         999    12
    6.9742   -0.1258   19.6619 N      0  0  0         999    13
    7.4278    1.2239   19.2794 C      0  0  0         999    14
    6.5136    1.7135   18.1315 C      0  0  0         999    15
    5.3935    0.6629   17.9918 C      0  0  0         999    16
    5.8837   -0.5767   18.7775 C      0  0  0         999    17
    5.4541   -1.7019   18.6840 O      0  0  0         999    18
   10.5159    2.1448   22.0131 H      0  0  0         999    19
    9.6672    1.1324   23.1799 H      0  0  0         999    20
   10.8571    0.4174   22.0937 H      0  0  0         999    21
    9.8711   -0.7233   23.1691 H      0  0  0         999    22
    8.9782   -2.9585   23.6591 H      0  0  0         999    23
    7.3855   -4.7453   23.1034 H      0  0  0         999    24
    4.6801   -6.3349   21.2186 H      0  0  0         999    25
    6.2605   -6.8276   21.8244 H      0  0  0         999    26
    5.0782   -6.1158   22.9225 H      0  0  0         999    27
    6.2273   -2.5663   20.4369 H      0  0  0         999    28
    8.4497    1.1774   18.9331 H      0  0  0         999    29
    7.3529    1.8931   20.1237 H      0  0  0         999    30
    6.0843    2.6698   18.3916 H      0  0  0         999    31
    7.0738    1.7906   17.2113 H      0  0  0         999    32
    5.2628    0.4061   16.9510 H      0  0  0         999    33
    4.4698    1.0355   18.4093 H      0  0  0         999    34
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 23  1  0
  6 11  2  0
  6  7  1  0
  7  8  1  0
  7 24  1  0
  8 10  1  0
  8  9  2  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  2  0
M  END
>  <Name>  (321)
MAK-UNK-7a704a63-22
 
>  <G-TOT>  (321)
-38.573
 
>  <RESIDUE_1>  (321)
ASN(142)A
 
>  <RESIDUE_2>  (321)
GLY(143)A
 
>  <RESIDUE_3>  (321)
GLU(166)A
 
>  <original SMILES>  (321)
COc1ccc(NC(C)=O)cc1N1CCCC1=O
 
>  <ref_mols>  (321)
x0689_0
 
>  <ref_pdb>  (321)
x1093_0
 
$$$$
PET-SGC-d0156db4-2
  THINK    52020    3D                        PET-SGC-D0156DB4-2(20)
 
 48 49                        999 V2000
    5.5191   -6.7518   21.5890 C      0  0  0         999     1
    7.0701   -5.8212   21.7403 S      0  0  0         999     2
    7.9797   -6.5590   22.5607 O      0  0  0         999   312
    7.6416   -5.6217   20.4448 O      0  0  0           1   312
    6.7706   -4.3670   22.4440 N      0  0  0           1  1309
    8.0022   -3.6113   22.5642 C      0  0  0         999     6
    7.7217   -2.2559   23.1999 C      0  0  0         999     7
    9.0097   -1.4486   23.2948 C      0  0  0         999     8
    9.5887   -1.2462   21.9008 C      0  0  0         999     9
    8.6106   -0.5059   21.0427 C      0  0  0         999    10
    8.6408    0.7014   21.0109 O      0  0  0           1  1621
    7.6979   -1.1851   20.3068 N      0  0  0         999    12
    6.7660   -0.4730   19.4888 C      0  0  0         999    13
    6.7858    0.9307   19.4520 C      0  0  0         999    14
    5.8439    1.5829   18.6371 C      0  0  0         999    15
    4.9363    0.8060   17.8888 C      0  0  0         999    16
    4.9201   -0.5465   17.9201 N      0  0  0         999  1344
    5.8204   -1.1751   18.7134 C      0  0  0         999    18
    8.7134   -0.0944   23.9257 C      0  0  0         999    19
    9.9995    0.7100   24.0603 C      0  0  0         999    20
   10.9924   -0.0384   24.9398 C      0  0  0         999    21
   11.3184   -1.3917   24.3222 C      0  0  0         999    22
   10.0493   -2.2236   24.1911 C      0  0  0         999    23
    4.8204   -6.2070   20.9713 H      0  0  0         999    24
    5.7206   -7.7129   21.1394 H      0  0  0         999    25
    5.0918   -6.8978   22.5700 H      0  0  0         999    26
    6.1206   -3.8546   21.8828 H      0  0  0         999    27
    8.4300   -3.4652   21.5834 H      0  0  0         999    28
    8.6995   -4.1587   23.1811 H      0  0  0         999    29
    7.0058   -1.7184   22.5958 H      0  0  0         999    30
    7.3167   -2.4019   24.1903 H      0  0  0         999    31
   10.5042   -0.6777   21.9724 H      0  0  0         999    32
    9.7982   -2.2082   21.4569 H      0  0  0         999    33
    7.6768   -2.1545   20.3349 H      0  0  0         999    34
    7.4830    1.4767   20.0161 H      0  0  0         999    35
    5.8169    2.6314   18.5865 H      0  0  0         999    36
    4.2398    1.3003   17.2780 H      0  0  0         999    37
    5.8141   -2.2244   18.7523 H      0  0  0         999    38
    8.0164    0.4462   23.3025 H      0  0  0         999    39
    8.2794   -0.2420   24.9036 H      0  0  0         999    40
    9.7775    1.6684   24.5062 H      0  0  0         999    41
   10.4311    0.8617   23.0819 H      0  0  0         999    42
   11.8989    0.5417   25.0302 H      0  0  0         999    43
   10.5626   -0.1860   25.9195 H      0  0  0         999    44
   12.0243   -1.9123   24.9524 H      0  0  0         999    45
   11.7524   -1.2439   23.3444 H      0  0  0         999    46
   10.2867   -3.1704   23.7288 H      0  0  0         999    47
    9.6264   -2.3949   25.1699 H      0  0  0         999    48
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 19  1  0
  8 23  1  0
  9 10  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 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
M  END
>  <Name>  (322)
PET-SGC-d0156db4-2
 
>  <G-TOT>  (322)
-38.572
 
>  <RESIDUE_1>  (322)
HIS(41)A
 
>  <RESIDUE_2>  (322)
ASN(142)A
 
>  <RESIDUE_3>  (322)
GLU(166)A
 
>  <original SMILES>  (322)
CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1
 
>  <ref_mols>  (322)
x0072_0,x0678_0
 
>  <ref_pdb>  (322)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-4
  THINK    52020    3D                        CHR-SOS-70E4C98A-4(1)
 
 47 49                        999 V2000
    8.5989   -6.5892   26.6888 N      0  0  0           1   331
    7.9136   -5.2120   27.2676 S      0  0  0         999     2
    6.7222   -5.5473   27.9847 O      0  0  0         999     3
    8.8311   -4.5424   28.1373 O      0  0  0         999     4
    7.4848   -4.1302   25.8747 C      0  0  0         999     5
    7.1477   -4.6880   24.6286 C      0  0  0         999     6
    6.8158   -3.8495   23.5480 C      0  0  0         999     7
    6.8207   -2.4532   23.7135 C      0  0  0         999     8
    7.1584   -1.8943   24.9608 C      0  0  0         999     9
    7.1652   -0.4970   25.1272 O      0  0  0           1  1823
    6.7987    0.0665   23.8912 C      0  0  0         999    11
    5.8693   -0.8770   23.1384 C      0  0  0         999    12
    5.4610   -0.2622   21.8357 C      0  0  0         999    13
    4.4688    0.4260   21.7861 O      0  0  0         999    14
    6.1990   -0.4758   20.7195 N      0  0  0         999    15
    5.8050    0.1138   19.4775 C      0  0  0         999    16
    4.6539    0.9156   19.4041 C      0  0  0         999    17
    4.3103    1.4631   18.1554 C      0  0  0         999    18
    5.1351    1.1962   17.0435 C      0  0  0         999    19
    6.2470    0.4282   17.1150 N      0  0  0           1  1344
    6.5732   -0.1085   18.3158 C      0  0  0         999    21
    8.0644    0.3472   23.0538 C      0  0  0         999    22
    7.9664    1.7910   22.5163 C      0  0  0         999    23
    6.6835    2.4196   23.1027 C      0  0  0         999    24
    6.1038    1.4234   24.1261 C      0  0  0         999    25
    7.4894   -2.7324   26.0416 C      0  0  0         999    26
    8.8399   -7.1954   27.4465 H      0  0  0         999    27
    7.9501   -7.0542   26.0860 H      0  0  0         999    28
    7.1432   -5.7305   24.5038 H      0  0  0         999    29
    6.5636   -4.2672   22.6178 H      0  0  0         999    30
    6.5732   -1.8284   22.9070 H      0  0  0         999    31
    6.3807   -1.8096   22.9498 H      0  0  0         999    32
    4.9895   -1.0658   23.7364 H      0  0  0         999    33
    6.9956   -1.0291   20.7630 H      0  0  0         999    34
    4.0679    1.1003   20.2557 H      0  0  0         999    35
    3.4525    2.0610   18.0526 H      0  0  0         999    36
    4.8747    1.6141   16.1159 H      0  0  0         999    37
    7.4295   -0.7121   18.3834 H      0  0  0         999    38
    8.1102   -0.3451   22.2257 H      0  0  0         999    39
    8.9450    0.2426   23.6707 H      0  0  0         999    40
    8.8272    2.3565   22.8401 H      0  0  0         999    41
    7.9141    1.7813   21.4374 H      0  0  0         999    42
    6.9297    3.3466   23.5994 H      0  0  0         999    43
    5.9668    2.6006   22.3152 H      0  0  0         999    44
    5.0404    1.3180   23.9668 H      0  0  0         999    45
    6.2961    1.7695   25.1306 H      0  0  0         999    46
    7.7401   -2.3152   26.9726 H      0  0  0         999    47
  1  2  1  0
  1 27  1  0
  1 28  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8  9  2  0
  8 31  1  0
  9 26  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 11 25  1  0
 12 13  1  0
 12 32  1  0
 12 33  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  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
M  END
>  <Name>  (323)
CHR-SOS-70e4c98a-4
 
>  <G-TOT>  (323)
-38.532
 
>  <RESIDUE_1>  (323)
CYS(44)A
 
>  <RESIDUE_2>  (323)
SER(144)A
 
>  <RESIDUE_3>  (323)
GLN(189)A
 
>  <original SMILES>  (323)
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1
 
>  <ref_mols>  (323)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (323)
x1093_0
 
$$$$
PET-SGC-ae7b447e-1
  THINK    52020    3D                        PET-SGC-AE7B447E-1(52)
 
 54 57                        999 V2000
   12.9544    0.3861   25.0351 C      0  0  0         999     1
   11.9130   -0.1282   24.0903 C      0  0  0         999     2
   11.2886    0.7488   23.1865 C      0  0  0         999     3
   10.3091    0.2658   22.2994 C      0  0  0         999     4
    9.9536   -1.0940   22.3153 C      0  0  0         999     5
    8.9740   -1.5765   21.4283 O      0  0  0         999  1621
    8.5396   -0.4819   20.6586 C      0  0  0         999     7
    8.6380    0.7784   21.4601 C      0  0  0         999     8
    8.8665    1.8239   20.9004 O      0  0  0           1  1621
    8.4715    0.7466   22.8046 N      0  0  0         999    10
    8.5461    1.9617   23.6285 C      0  0  0         999    11
    7.3203    2.0959   24.5579 C      0  0  0         999    12
    7.0499    0.8309   25.2522 N      0  0  0           1  1823
    5.9240    0.9695   26.2949 C      0  0  0         999    14
    5.6362   -0.3213   27.0866 C      0  0  0         999    15
    5.7939   -1.5752   26.2753 C      0  0  0         999    16
    5.2954   -2.7531   26.8589 C      0  0  0         999    17
    5.4380   -3.9843   26.1930 C      0  0  0         999    18
    6.0794   -4.0384   24.9429 C      0  0  0         999    19
    6.2633   -5.6267   24.0846 S      0  0  0         999    20
    6.2705   -5.3648   22.4625 N      0  0  0           1  1309
    5.1575   -6.4700   24.4176 O      0  0  0         999    22
    7.4867   -6.2529   24.4798 O      0  0  0         999    23
    6.5788   -2.8598   24.3580 C      0  0  0         999    24
    6.4353   -1.6285   25.0233 C      0  0  0         999    25
    6.9268   -0.4157   24.3526 C      0  1  0         999    26
    8.2056   -0.5057   23.5284 C      0  0  0         999    27
   10.5785   -1.9728   23.2203 C      0  0  0         999    28
   11.5586   -1.4906   24.1067 C      0  0  0         999    29
   13.3202   -0.4240   25.6485 H      0  0  0         999    30
   12.5212    1.1469   25.6667 H      0  0  0         999    31
   13.7732    0.8089   24.4718 H      0  0  0         999    32
   11.5530    1.7648   23.1735 H      0  0  0         999    33
    9.8432    0.9219   21.6246 H      0  0  0         999    34
    9.1588   -0.3953   19.7780 H      0  0  0         999    35
    7.5130   -0.6380   20.3608 H      0  0  0         999    36
    8.5991    2.8262   22.9834 H      0  0  0         999    37
    9.4400    1.9203   24.2326 H      0  0  0         999    38
    7.5084    2.8699   25.2873 H      0  0  0         999    39
    6.4571    2.3676   23.9684 H      0  0  0         999    40
    6.1814    1.7569   26.9879 H      0  0  0         999    41
    5.0199    1.2569   25.7788 H      0  0  0         999    42
    4.6300   -0.2781   27.4768 H      0  0  0         999    43
    6.3216   -0.3680   27.9201 H      0  0  0         999    44
    4.8162   -2.7140   27.7924 H      0  0  0         999    45
    5.0653   -4.8629   26.6298 H      0  0  0         999    46
    6.3714   -6.2329   21.9765 H      0  0  0         999    47
    5.4104   -4.9316   22.1930 H      0  0  0         999    48
    7.0585   -2.8993   23.4251 H      0  0  0         999    49
    6.1546   -0.1675   23.6397 H      0  0  0         999    50
    9.0367   -0.7215   24.1833 H      0  0  0         999    51
    8.1054   -1.3087   22.8134 H      0  0  0         999    52
   10.3130   -2.9887   23.2334 H      0  0  0         999    53
   12.0257   -2.1466   24.7806 H      0  0  0         999    54
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 29  2  0
  3  4  2  0
  3 33  1  0
  4  5  1  0
  4 34  1  0
  5 28  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 35  1  0
  7 36  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 14 41  1  0
 14 42  1  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  1  0
 16 25  2  0
 17 18  2  0
 17 45  1  0
 18 19  1  0
 18 46  1  0
 19 24  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 47  1  0
 21 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  1  0
 26 27  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 29  1  0
 28 53  1  0
 29 54  1  0
M  END
>  <Name>  (324)
PET-SGC-ae7b447e-1
 
>  <G-TOT>  (324)
-38.53
 
>  <RESIDUE_1>  (324)
ASN(142)A
 
>  <RESIDUE_2>  (324)
GLU(166)A
 
>  <RESIDUE_3>  (324)
GLN(189)A
 
>  <original SMILES>  (324)
Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1
 
>  <ref_mols>  (324)
x0195_0
 
>  <ref_pdb>  (324)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-20
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-20(8)
 
 66 68                        999 V2000
    8.1040   -0.6688   27.6432 C      0  0  0         999     1
    8.1869   -1.0140   26.3542 C      0  0  0         999     2
    7.4616   -0.2146   25.3171 C      0  0  0         999     3
    6.8015    0.7427   25.6446 O      0  0  0           1  1823
    7.5452   -0.5648   24.0107 N      0  0  0         999     5
    8.3390   -1.6920   23.6311 C      0  2  0         999     6
    8.9085   -1.5027   22.2009 C      0  0  0         999     7
   10.3375   -1.3868   22.7876 C      0  0  0         999     8
   11.2426   -0.1746   22.4451 C      0  0  0         999     9
   12.2606   -1.0827   21.8563 N      0  0  0         999    10
   13.5047   -1.0005   22.5965 C      0  0  0         999    11
   14.5385   -1.9356   21.9829 C      0  0  0         999    12
   14.0266    0.4296   22.5500 C      0  0  0         999    13
   13.2580   -1.4013   24.0450 C      0  0  0         999    14
   11.4873   -2.2879   22.2658 C      0  0  0         999    15
    9.7692   -1.5737   24.2141 C      0  0  0         999    16
    6.8439    0.1883   23.0178 C      0  2  0         999    17
    7.7074    1.3119   22.5351 C      0  0  0         999    18
    8.4436    1.1342   21.5941 O      0  0  0           1  1621
    7.6636    2.5191   23.1493 N      0  0  0         999  1309
    8.4907    3.5885   22.6836 C      0  0  0         999    21
    8.2545    4.8278   23.5368 C      0  0  0         999    22
    9.9536    3.1769   22.7837 C      0  0  0         999    23
    8.1493    3.8991   21.2323 C      0  0  0         999    24
    6.5011   -0.7050   21.8665 C      0  0  0         999    25
    6.3910   -0.1769   20.5700 C      0  0  0         999    26
    6.0599   -1.0570   19.5247 C      0  0  0         999    27
    5.8672   -2.4222   19.8189 C      0  0  0         999    28
    5.9782   -2.9322   21.0671 N      0  0  0           1  1335
    6.2865   -2.0827   22.0761 C      0  0  0         999    30
    8.6129   -1.2294   28.3708 H      0  0  0         999    31
    7.5300    0.1630   27.9280 H      0  0  0         999    32
    8.7609   -1.8459   26.0694 H      0  0  0         999    33
    7.8659   -2.6480   23.8001 H      0  0  0         999    34
    8.8055   -2.4115   21.6268 H      0  0  0         999    35
    8.5602   -0.6139   21.6959 H      0  0  0         999    36
   11.6195    0.2852   23.3467 H      0  0  0         999    37
   10.8072    0.5196   21.7414 H      0  0  0         999    38
   14.1784   -2.9534   22.0107 H      0  0  0         999    39
   15.4601   -1.8663   22.5415 H      0  0  0         999    40
   14.7184   -1.6472   20.9579 H      0  0  0         999    41
   13.3007    1.1018   22.9830 H      0  0  0         999    42
   14.9496    0.4922   23.1071 H      0  0  0         999    43
   14.2079    0.7113   21.5233 H      0  0  0         999    44
   12.5258   -0.7441   24.4904 H      0  0  0         999    45
   14.1832   -1.3335   24.5980 H      0  0  0         999    46
   12.8944   -2.4177   24.0785 H      0  0  0         999    47
   11.9763   -2.7929   23.0857 H      0  0  0         999    48
   11.2079   -2.9355   21.4481 H      0  0  0         999    49
   10.0894   -2.5173   24.6307 H      0  0  0         999    50
    9.9156   -0.7258   24.8669 H      0  0  0         999    51
    5.9366    0.5895   23.4447 H      0  0  0         999    52
    7.0710    2.6577   23.9045 H      0  0  0         999    53
    7.2192    5.1284   23.4728 H      0  0  0         999    54
    8.8833    5.6314   23.1829 H      0  0  0         999    55
    8.5004    4.6070   24.5649 H      0  0  0         999    56
   10.1321    2.2982   22.1818 H      0  0  0         999    57
   10.5779    3.9848   22.4318 H      0  0  0         999    58
   10.1950    2.9604   23.8140 H      0  0  0         999    59
    8.3139    3.0255   20.6190 H      0  0  0         999    60
    8.7760    4.7059   20.8817 H      0  0  0         999    61
    7.1129    4.1949   21.1635 H      0  0  0         999    62
    6.5508    0.8445   20.3866 H      0  0  0         999    63
    5.9581   -0.7034   18.5413 H      0  0  0         999    64
    5.6260   -3.0742   19.0320 H      0  0  0         999    65
    6.3687   -2.4644   23.0508 H      0  0  0         999    66
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  6 16  1  0
  6 34  1  0
  7  8  1  0
  7 35  1  0
  7 36  1  0
  8  9  1  0
  8 15  1  0
  8 16  1  0
  9 10  1  0
  9 37  1  0
  9 38  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 18  1  0
 17 25  1  0
 17 52  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 53  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  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 65  1  0
 29 30  1  0
 30 66  1  0
M  END
>  <Name>  (325)
ERI-UCB-fbdd3ea1-20
 
>  <G-TOT>  (325)
-38.477
 
>  <RESIDUE_1>  (325)
GLY(143)A
 
>  <RESIDUE_2>  (325)
GLU(166)A
 
>  <RESIDUE_3>  (325)
GLN(189)A
 
>  <original SMILES>  (325)
C=CC(=O)N(C1CC2(C1)CN(C(C)(C)C)C2)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (325)
x0072_0
 
>  <ref_pdb>  (325)
x1093_0
 
$$$$
LON-WEI-adc59df6-93
  THINK    52020    3D                        LON-WEI-ADC59DF6-93(19)
 
 51 52                        999 V2000
    4.7958   -0.2055   20.2899 C      0  0  0         999     1
    6.0492   -0.6035   20.5312 C      0  0  0         999     2
    6.4274   -1.1025   21.8911 C      0  0  0         999     3
    5.6003   -1.1447   22.7704 O      0  0  0         999     4
    7.6973   -1.5069   22.1355 N      0  0  0         999     5
    8.6673   -1.4557   21.0861 C      0  1  0         999     6
    9.7156   -2.5644   21.2908 C      0  0  0         999     7
   11.0844   -1.8337   21.3074 C      0  1  0         999     8
   11.7936   -2.1111   22.6264 C      0  0  0         999     9
   10.8441   -0.4524   21.1840 O      0  0  0         999  1344
    9.4749   -0.1311   21.1804 C      0  0  0         999    11
    9.0073    0.9812   21.2402 O      0  0  0           1  1621
    8.0648   -1.9814   23.4334 C      0  1  0         999    13
    7.8473   -3.4606   23.5084 C      0  0  0         999    14
    8.5492   -4.1291   24.2293 O      0  0  0         999  1621
    6.8707   -4.0451   22.7733 N      0  0  0           1  1309
    6.6676   -5.4586   22.8493 C      0  0  0         999    17
    5.5187   -5.8611   21.9341 C      0  0  0         999    18
    7.9377   -6.1760   22.4118 C      0  0  0         999    19
    6.3339   -5.8470   24.2834 C      0  0  0         999    20
    7.2228   -1.3019   24.4678 C      0  0  0         999    21
    6.0037   -1.8701   24.8720 C      0  0  0         999    22
    5.2472   -1.1885   25.8415 C      0  0  0         999    23
    5.7471    0.0187   26.3708 C      0  0  0         999    24
    6.9238    0.5637   25.9854 N      0  0  0           1  1823
    7.6478   -0.0870   25.0436 C      0  0  0         999    26
    4.5306    0.1446   19.3361 H      0  0  0         999    27
    4.0767   -0.2428   21.0540 H      0  0  0         999    28
    6.7683   -0.5663   19.7669 H      0  0  0         999    29
    8.1936   -1.5486   20.1200 H      0  0  0         999    30
    9.6815   -3.2562   20.4623 H      0  0  0         999    31
    9.5477   -3.0799   22.2250 H      0  0  0         999    32
   11.6933   -2.1758   20.4837 H      0  0  0         999    33
   12.7478   -1.6058   22.6460 H      0  0  0         999    34
   11.9492   -3.1745   22.7325 H      0  0  0         999    35
   11.1829   -1.7553   23.4430 H      0  0  0         999    36
    9.1063   -1.7611   23.6155 H      0  0  0         999    37
    6.3092   -3.5048   22.1958 H      0  0  0         999    38
    4.6123   -5.3574   22.2359 H      0  0  0         999    39
    5.3714   -6.9291   21.9930 H      0  0  0         999    40
    5.7584   -5.5880   20.9171 H      0  0  0         999    41
    8.7596   -5.8974   23.0548 H      0  0  0         999    42
    7.7840   -7.2435   22.4693 H      0  0  0         999    43
    8.1711   -5.9022   21.3935 H      0  0  0         999    44
    7.1434   -5.5652   24.9406 H      0  0  0         999    45
    6.1823   -6.9149   24.3393 H      0  0  0         999    46
    5.4308   -5.3408   24.5908 H      0  0  0         999    47
    5.6672   -2.7762   24.4623 H      0  0  0         999    48
    4.3252   -1.5723   26.1659 H      0  0  0         999    49
    5.1791    0.5186   27.0986 H      0  0  0         999    50
    8.5598    0.3287   24.7303 H      0  0  0         999    51
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 11  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 10  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 21  1  0
 13 37  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 38  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 48  1  0
 23 24  1  0
 23 49  1  0
 24 25  2  0
 24 50  1  0
 25 26  1  0
 26 51  1  0
M  END
>  <Name>  (326)
LON-WEI-adc59df6-93
 
>  <G-TOT>  (326)
-38.454
 
>  <RESIDUE_1>  (326)
ASN(142)A
 
>  <RESIDUE_2>  (326)
GLU(166)A
 
>  <RESIDUE_3>  (326)
GLN(189)A
 
>  <original SMILES>  (326)
C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (326)
x0072_0
 
>  <ref_pdb>  (326)
x1093_0
 
$$$$
WAR-XCH-6eb0722e-5
  THINK    52020    3D                        WAR-XCH-6EB0722E-5(3)
 
 44 45                        999 V2000
   13.4870    0.1702   23.2210 C      0  0  0         999     1
   12.1306   -0.4634   23.2076 C      0  0  0         999     2
   12.0055   -1.8602   23.3077 C      0  0  0         999     3
   10.7311   -2.4563   23.2941 C      0  0  0         999     4
    9.5806   -1.6558   23.1803 C      0  0  0         999     5
    8.2249   -2.2905   23.1659 C      0  0  0         999     6
    8.3190   -3.6866   22.5641 C      0  0  0         999     7
    7.0086   -4.3073   22.5441 N      0  0  0           1  1309
    7.1114   -5.8159   21.9014 S      0  0  0         999     9
    7.5981   -5.7205   20.5599 O      0  0  0           1   312
    8.0045   -6.6137   22.6831 O      0  0  0         999    11
    5.4650   -6.5797   21.8821 C      0  0  0         999    12
    9.7048   -0.2572   23.0799 C      0  0  0         999    13
    8.5356    0.5577   22.9631 N      0  0  0         999    14
    8.6547    1.9047   22.8750 C      0  0  0         999    15
    7.6668    2.5933   22.7782 O      0  0  0         999    16
    9.8818    2.4791   22.8952 N      0  0  0           1  1624
   10.0075    3.9005   22.8028 C      0  0  0         999    18
    8.8623    4.7064   22.6946 C      0  0  0         999    19
    9.0409    6.0977   22.5997 C      0  0  0         999    20
   10.3499    6.6202   22.6296 C      0  0  0         999    21
   11.4532    5.8447   22.7390 N      0  0  0         999    22
   11.2821    4.5034   22.8196 C      0  0  0         999    23
   10.9792    0.3388   23.0944 C      0  0  0         999    24
   13.3879    1.2422   23.1353 H      0  0  0         999    25
   14.0659   -0.2042   22.3895 H      0  0  0         999    26
   13.9881   -0.0721   24.1466 H      0  0  0         999    27
   12.8640   -2.4591   23.3926 H      0  0  0         999    28
   10.6390   -3.4995   23.3691 H      0  0  0         999    29
    7.8510   -2.3603   24.1769 H      0  0  0         999    30
    7.5514   -1.6883   22.5741 H      0  0  0         999    31
    8.9911   -4.2881   23.1583 H      0  0  0         999    32
    8.6978   -3.6168   21.5552 H      0  0  0         999    33
    6.6562   -4.3682   23.4780 H      0  0  0         999    34
    5.5233   -7.5727   21.4609 H      0  0  0         999    35
    4.7969   -5.9762   21.2854 H      0  0  0         999    36
    5.0868   -6.6408   22.8919 H      0  0  0         999    37
    7.6572    0.1465   22.9470 H      0  0  0         999    38
   10.6750    1.9260   22.9726 H      0  0  0         999    39
    7.9017    4.2824   22.6848 H      0  0  0         999    40
    8.2129    6.7369   22.5080 H      0  0  0         999    41
   10.4746    7.6606   22.5642 H      0  0  0         999    42
   12.1305    3.8895   22.8978 H      0  0  0         999    43
   11.0718    1.3821   23.0211 H      0  0  0         999    44
  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 13  2  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 12  1  0
  9 10  2  0
  9 11  2  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 24  1  0
 13 14  1  0
 14 15  1  0
 14 38  1  0
 15 16  2  0
 15 17  1  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
 24 44  1  0
M  END
>  <Name>  (327)
WAR-XCH-6eb0722e-5
 
>  <G-TOT>  (327)
-38.446
 
>  <RESIDUE_1>  (327)
HIS(41)A
 
>  <RESIDUE_2>  (327)
ASN(142)A
 
>  <RESIDUE_3>  (327)
GLU(166)A
 
>  <original SMILES>  (327)
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (327)
x0072_0,x0305_0,x0434_0
 
>  <ref_pdb>  (327)
x1093_0
 
$$$$
NIC-BIO-ec630548-4
  THINK    52020    3D                        NIC-BIO-EC630548-4(1)
 
 41 43                        999 V2000
    6.3604    1.8645   16.3406 C      0  0  0         999     1
    6.7251    0.5531   16.8405 N      0  0  0           1  1344
    5.5010   -0.2372   17.0361 C      0  0  0         999     3
    5.8002   -1.5937   17.7101 C      0  0  0         999     4
    6.6770   -1.4171   18.8744 N      0  0  0         999     5
    6.3633   -1.9165   20.0943 C      0  0  0         999     6
    5.3342   -2.5296   20.2497 O      0  0  0         999     7
    7.2927   -1.7083   21.2493 C      0  0  0         999     8
    7.1753   -2.8558   22.2034 C      0  0  0         999     9
    6.8471   -4.1692   21.8699 C      0  0  0         999    10
    6.8433   -4.9103   23.0541 N      0  0  0           1  1309
    7.1733   -4.0814   24.1298 C      0  0  0         999    12
    7.2845   -4.3864   25.4431 N      0  0  0         999    13
    7.6107   -3.3908   26.3019 C      0  0  0         999    14
    7.8432   -2.0678   25.8734 C      0  0  0         999    15
    7.7327   -1.7527   24.5093 C      0  0  0         999    16
    7.3834   -2.7839   23.6199 C      0  0  0         999    17
    7.9145   -0.6656   18.6340 C      0  1  0         999    18
    8.6401   -0.4762   19.9296 C      0  0  0         999    19
    9.5375   -1.4072   20.3343 N      0  0  0         999    20
    8.4265    0.4993   20.6095 O      0  0  0           1  1621
    7.5803    0.7181   18.0255 C      0  0  0         999    22
    7.2473    2.4620   16.1899 H      0  0  0         999    23
    5.8371    1.7571   15.4020 H      0  0  0         999    24
    5.7161    2.3539   17.0560 H      0  0  0         999    25
    5.0334   -0.4115   16.0783 H      0  0  0         999    26
    4.8201    0.3214   17.6612 H      0  0  0         999    27
    4.8725   -2.0467   18.0276 H      0  0  0         999    28
    6.2854   -2.2437   16.9971 H      0  0  0         999    29
    7.0332   -0.7913   21.7575 H      0  0  0         999    30
    8.3081   -1.6440   20.8870 H      0  0  0         999    31
    6.6409   -4.5337   20.9070 H      0  0  0         999    32
    6.6421   -5.8569   23.1198 H      0  0  0         999    33
    7.6934   -3.6126   27.3248 H      0  0  0         999    34
    8.0972   -1.3235   26.5691 H      0  0  0         999    35
    7.9058   -0.7763   24.1641 H      0  0  0         999    36
    8.5416   -1.2168   17.9489 H      0  0  0         999    37
   10.0113   -1.2919   21.1729 H      0  0  0         999    38
    9.7062   -2.1890   19.7855 H      0  0  0         999    39
    8.4961    1.2143   17.7401 H      0  0  0         999    40
    7.0626    1.3168   18.7603 H      0  0  0         999    41
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 18  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 30  1  0
  8 31  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 12 17  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 34  1  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 18 19  1  0
 18 22  1  0
 18 37  1  0
 19 20  1  0
 19 21  2  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
M  END
>  <Name>  (328)
NIC-BIO-ec630548-4
 
>  <G-TOT>  (328)
-38.442
 
>  <RESIDUE_1>  (328)
ASN(142)A
 
>  <RESIDUE_2>  (328)
SER(144)A
 
>  <RESIDUE_3>  (328)
GLU(166)A
 
>  <original SMILES>  (328)
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1
 
>  <ref_mols>  (328)
x1093_0
 
>  <ref_pdb>  (328)
x1093_0
 
$$$$
LON-WEI-adc59df6-54
  THINK    52020    3D                        LON-WEI-ADC59DF6-54(1)
 
 60 61                        999 V2000
    5.6710   -1.1154   18.7563 C      0  0  0         999     1
    6.0714   -0.8011   19.9925 C      0  0  0         999     2
    6.3455   -1.8832   20.9901 C      0  0  0         999     3
    6.2035   -3.0417   20.6788 O      0  0  0           1  1335
    6.7529   -1.5631   22.2421 N      0  0  0         999     5
    7.0199   -2.5968   23.1934 C      0  0  0         999     6
    6.8563   -3.9455   22.8313 C      0  0  0         999     7
    7.1180   -4.9630   23.7672 C      0  0  0         999     8
    7.5434   -4.6325   25.0659 C      0  0  0         999     9
    7.8217   -5.7154   26.0613 C      0  0  0         999    10
    8.2641   -5.0971   27.3809 C      0  0  0         999    11
    6.5569   -6.5338   26.2852 C      0  0  0         999    12
    8.9248   -6.6214   25.5303 C      0  0  0         999    13
    7.7075   -3.2825   25.4293 C      0  0  0         999    14
    7.4468   -2.2651   24.4931 C      0  0  0         999    15
    6.9158   -0.1914   22.6122 C      0  1  0         999    16
    8.3154    0.2480   22.3135 C      0  0  0         999    17
    8.5731    0.7166   21.2303 O      0  0  0           1  1621
    9.2856    0.1210   23.2509 N      0  0  0         999    19
   10.6207    0.5425   22.9597 C      0  0  0         999    20
   11.5117    0.2943   24.1696 C      0  0  0         999    21
   11.1519   -0.2463   21.7701 C      0  0  0         999    22
   10.6221    2.0282   22.6248 C      0  0  0         999    23
    6.6480   -0.0365   24.0768 C      0  0  0         999    24
    7.2982    0.9682   24.8219 C      0  0  0         999    25
    7.1007    1.1499   26.1479 N      0  0  0           1  1823
    6.2376    0.3204   26.7818 C      0  0  0         999    27
    5.5423   -0.7057   26.1096 C      0  0  0         999    28
    4.3137   -1.8559   27.0825 Br     0  0  0         999    29
    5.7437   -0.8907   24.7321 C      0  0  0         999    30
    5.4791   -0.3556   18.0575 H      0  0  0         999    31
    5.5484   -2.1222   18.4841 H      0  0  0         999    32
    6.1940    0.2055   20.2647 H      0  0  0         999    33
    6.5386   -4.1935   21.8617 H      0  0  0         999    34
    6.9954   -5.9697   23.4956 H      0  0  0         999    35
    8.4664   -5.8739   28.1034 H      0  0  0         999    36
    7.4810   -4.4546   27.7557 H      0  0  0         999    37
    9.1595   -4.5147   27.2211 H      0  0  0         999    38
    6.7468   -7.3186   27.0023 H      0  0  0         999    39
    5.7747   -5.8893   26.6583 H      0  0  0         999    40
    6.2436   -6.9722   25.3491 H      0  0  0         999    41
    9.1327   -7.4064   26.2423 H      0  0  0         999    42
    9.8196   -6.0388   25.3682 H      0  0  0         999    43
    8.6089   -7.0602   24.5954 H      0  0  0         999    44
    8.0244   -3.0348   26.3992 H      0  0  0         999    45
    7.5706   -1.2582   24.7640 H      0  0  0         999    46
    6.2206    0.4171   22.0529 H      0  0  0         999    47
    9.0745   -0.2558   24.1194 H      0  0  0         999    48
   11.1435    0.8495   25.0196 H      0  0  0         999    49
   12.5190    0.6116   23.9436 H      0  0  0         999    50
   11.5124   -0.7601   24.4036 H      0  0  0         999    51
   10.5266   -0.0771   20.9059 H      0  0  0         999    52
   12.1601    0.0725   21.5505 H      0  0  0         999    53
   11.1535   -1.2992   22.0104 H      0  0  0         999    54
    9.9923    2.2141   21.7673 H      0  0  0         999    55
   11.6307    2.3446   22.4036 H      0  0  0         999    56
   10.2490    2.5864   23.4708 H      0  0  0         999    57
    7.9677    1.6058   24.3240 H      0  0  0         999    58
    6.0805    0.4461   27.8123 H      0  0  0         999    59
    5.2344   -1.6442   24.2075 H      0  0  0         999    60
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 15 46  1  0
 16 17  1  0
 16 24  1  0
 16 47  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 25  1  0
 24 30  2  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 27 28  2  0
 27 59  1  0
 28 30  1  0
 28 29  1  0
 30 60  1  0
M  END
>  <Name>  (329)
LON-WEI-adc59df6-54
 
>  <G-TOT>  (329)
-38.427
 
>  <RESIDUE_1>  (329)
GLY(143)A
 
>  <RESIDUE_2>  (329)
GLU(166)A
 
>  <RESIDUE_3>  (329)
GLN(189)A
 
>  <original SMILES>  (329)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1
 
>  <ref_mols>  (329)
x0072_0
 
>  <ref_pdb>  (329)
x1093_0
 
$$$$
BAR-COM-21d20d65-9
  THINK    52020    3D                        BAR-COM-21D20D65-9(31)
 
 40 41                        999 V2000
    7.0399   -4.4474   22.5708 N      0  0  0           1  1309
    6.6076   -3.3127   21.9695 C      0  0  0         999     2
    6.1526   -3.3524   20.8511 O      0  0  0           1  1335
    6.6979   -2.0095   22.7005 C      0  1  0         999     4
    5.6783   -1.1787   22.2826 F      0  0  0         999     5
    8.0388   -1.3451   22.4174 C      0  0  0         999     6
    9.1752   -2.2498   22.8753 C      0  0  0         999     7
   10.4893   -1.5988   22.5744 C      0  0  0         999     8
   11.6199   -2.3889   22.3018 C      0  0  0         999     9
   12.8553   -1.7775   22.0200 C      0  0  0         999    10
   12.9612   -0.3756   22.0107 C      0  0  0         999    11
   11.8298    0.4163   22.2836 C      0  0  0         999    12
   11.9365    1.8424   22.2754 N      0  0  0         999    13
   10.8497    2.6046   22.5473 C      0  0  0         999    14
    9.7895    2.0796   22.7914 O      0  0  0         999  1621
   10.9522    3.9557   22.5455 N      0  0  0           1  1822
   12.2081    4.5771   22.2599 C      0  0  0         999    17
   12.3212    5.9769   22.2618 C      0  0  0         999    18
   13.5765    6.5379   21.9680 C      0  0  0         999    19
   14.6609    5.6782   21.6989 C      0  0  0         999    20
   14.5534    4.3296   21.7018 N      0  0  0         999  1344
   13.3417    3.7887   21.9744 C      0  0  0         999    22
   10.5941   -0.1950   22.5644 C      0  0  0         999    23
    6.9845   -5.2955   22.1032 H      0  0  0         999    24
    7.4046   -4.4117   23.4689 H      0  0  0         999    25
    6.6031   -2.1868   23.7617 H      0  0  0         999    26
    8.0924   -0.4062   22.9483 H      0  0  0         999    27
    8.1312   -1.1627   21.3569 H      0  0  0         999    28
    9.0933   -2.4182   23.9389 H      0  0  0         999    29
    9.1148   -3.1946   22.3555 H      0  0  0         999    30
   11.5421   -3.4360   22.3084 H      0  0  0         999    31
   13.6989   -2.3687   21.8165 H      0  0  0         999    32
   13.8834    0.0803   21.8004 H      0  0  0         999    33
   12.7868    2.2640   22.0752 H      0  0  0         999    34
   10.1737    4.5014   22.7378 H      0  0  0         999    35
   11.4934    6.5861   22.4762 H      0  0  0         999    36
   13.7041    7.5800   21.9493 H      0  0  0         999    37
   15.5964    6.1048   21.4861 H      0  0  0         999    38
   13.2430    2.7434   21.9731 H      0  0  0         999    39
    9.7500    0.3959   22.7665 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  6  1  0
  4 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  7 30  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 11 12  2  0
 11 33  1  0
 12 23  1  0
 12 13  1  0
 13 14  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 40  1  0
M  END
>  <Name>  (330)
BAR-COM-21d20d65-9
 
>  <G-TOT>  (330)
-38.426
 
>  <RESIDUE_1>  (330)
ASN(142)A
 
>  <RESIDUE_2>  (330)
GLY(143)A
 
>  <RESIDUE_3>  (330)
GLN(189)A
 
>  <original SMILES>  (330)
NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (330)
x0434_0
 
>  <ref_pdb>  (330)
x1093_0
 
$$$$
LON-WEI-adc59df6-66
  THINK    52020    3D                        LON-WEI-ADC59DF6-66(94)
 
 58 59                        999 V2000
    5.6020    0.9398   21.9656 C      0  0  0         999     1
    6.7761    1.4327   21.5578 C      0  0  0         999     2
    8.0101    0.5897   21.6385 C      0  0  0         999     3
    9.0722    1.0377   21.2785 O      0  0  0           1  1621
    7.9360   -0.6767   22.1151 N      0  0  0         999     5
    9.1228   -1.4694   22.1945 C      0  2  0         999     6
   10.0988   -1.0269   21.1123 C      0  0  0         999     7
    9.7550   -1.2941   23.5690 C      0  0  0         999     8
   10.9252   -2.0688   23.6616 O      0  0  0         999  1621
   11.9922   -1.2560   23.2365 C      0  0  0         999    10
   13.3016   -1.7676   23.2187 C      0  0  0         999    11
   14.3693   -0.9548   22.7952 C      0  0  0         999    12
   14.1292    0.3686   22.3888 C      0  0  0         999    13
   12.8183    0.8816   22.4070 C      0  0  0         999    14
   12.5806    2.1822   22.0095 F      0  0  0         999    15
   11.7496    0.0696   22.8293 C      0  0  0         999    16
    6.6799   -1.2155   22.5358 C      0  2  0         999    17
    6.6681   -2.6963   22.3163 C      0  0  0         999    18
    6.2782   -3.1375   21.2622 O      0  0  0           1  1335
    7.0928   -3.5331   23.2928 N      0  0  0         999  1309
    7.0795   -4.9464   23.0775 C      0  0  0         999    21
    7.6010   -5.6590   24.3185 C      0  0  0         999    22
    7.9684   -5.2854   21.8884 C      0  0  0         999    23
    5.6546   -5.4027   22.7913 C      0  0  0         999    24
    6.4767   -0.9263   23.9899 C      0  0  0         999    25
    5.7219   -1.8038   24.7853 C      0  0  0         999    26
    5.5544   -1.4837   26.1439 C      0  0  0         999    27
    6.1574   -0.3129   26.6465 C      0  0  0         999    28
    6.8889    0.5299   25.8822 N      0  0  0           1  1823
    7.0410    0.2282   24.5705 C      0  0  0         999    30
    4.7362    1.5305   21.9087 H      0  0  0         999    31
    5.5463   -0.0384   22.3427 H      0  0  0         999    32
    6.8316    2.4105   21.1811 H      0  0  0         999    33
    8.8705   -2.5087   22.0464 H      0  0  0         999    34
    9.6506   -1.1513   20.1381 H      0  0  0         999    35
   10.3512    0.0120   21.2613 H      0  0  0         999    36
   10.9953   -1.6258   21.1728 H      0  0  0         999    37
    9.0551   -1.6108   24.3284 H      0  0  0         999    38
   10.0008   -0.2539   23.7203 H      0  0  0         999    39
   13.4828   -2.7564   23.5214 H      0  0  0         999    40
   15.3467   -1.3384   22.7818 H      0  0  0         999    41
   14.9260    0.9750   22.0731 H      0  0  0         999    42
   10.7724    0.4520   22.8416 H      0  0  0         999    43
    5.8847   -0.7607   21.9635 H      0  0  0         999    44
    7.4053   -3.1748   24.1376 H      0  0  0         999    45
    6.9764   -5.4252   25.1674 H      0  0  0         999    46
    7.5914   -6.7250   24.1490 H      0  0  0         999    47
    8.6116   -5.3363   24.5172 H      0  0  0         999    48
    7.6076   -4.7846   21.0023 H      0  0  0         999    49
    7.9584   -6.3526   21.7264 H      0  0  0         999    50
    8.9789   -4.9642   22.0941 H      0  0  0         999    51
    5.2766   -4.9023   21.9120 H      0  0  0         999    52
    5.6468   -6.4699   22.6271 H      0  0  0         999    53
    5.0265   -5.1655   23.6363 H      0  0  0         999    54
    5.2956   -2.6723   24.3781 H      0  0  0         999    55
    4.9904   -2.1064   26.7733 H      0  0  0         999    56
    6.0326   -0.0841   27.6640 H      0  0  0         999    57
    7.6004    0.8773   23.9643 H      0  0  0         999    58
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  6  8  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  8 39  1  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 11 40  1  0
 12 13  1  0
 12 41  1  0
 13 14  2  0
 13 42  1  0
 14 16  1  0
 14 15  1  0
 16 43  1  0
 17 18  1  0
 17 25  1  0
 17 44  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 27 56  1  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 30 58  1  0
M  END
>  <Name>  (331)
LON-WEI-adc59df6-66
 
>  <G-TOT>  (331)
-38.418
 
>  <RESIDUE_1>  (331)
GLY(143)A
 
>  <RESIDUE_2>  (331)
GLU(166)A
 
>  <RESIDUE_3>  (331)
GLN(189)A
 
>  <original SMILES>  (331)
C=CC(=O)N(C(C)COc1cccc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (331)
x0072_0
 
>  <ref_pdb>  (331)
x1093_0
 
$$$$
PET-SGC-616b7348-1
  THINK    52020    3D                        PET-SGC-616B7348-1(3)
 
 51 53                        999 V2000
    5.7160   -4.5217   20.3779 N      0  0  0           1  1309
    6.6995   -5.2053   21.5027 S      0  0  0         999     2
    6.0655   -6.3732   22.0310 O      0  0  0         999     3
    7.9482   -5.5606   20.9032 O      0  0  0           1   312
    6.9781   -4.0200   22.8486 C      0  0  0         999     5
    6.9481   -2.6388   22.5873 C      0  0  0         999     6
    7.1646   -1.7195   23.6304 C      0  0  0         999     7
    7.4112   -2.1808   24.9354 C      0  0  0         999     8
    7.5822   -1.1239   25.9924 C      0  0  0         999     9
    8.1745   -1.6661   27.3092 C      0  0  0         999    10
    7.6837   -3.0769   27.6874 C      0  0  0         999    11
    7.7444   -4.0958   26.5324 N      0  0  0         999    12
    8.0606   -5.4773   26.7242 C      0  0  0         999    13
    7.6034   -5.9134   28.1100 C      0  0  0         999    14
    7.9070   -7.2960   28.3125 N      0  0  0           3   331
    8.1582   -7.7483   29.5650 C      0  0  0         999    16
    8.1322   -6.9835   30.4997 O      0  0  0         999    17
    8.4387   -9.0582   29.7689 N      0  0  0         999    18
    8.4807  -10.0260   28.6665 C      0  0  0         999    19
    9.8312  -10.7693   28.6264 C      0  0  0         999    20
   10.2637  -11.3412   29.9860 C      0  0  0         999    21
   10.0668  -10.3446   31.1431 C      0  0  0         999    22
    8.7190   -9.5961   31.1069 C      0  0  0         999    23
    7.4403   -3.5023   25.1865 C      0  0  0         999    24
    7.2242   -4.4827   24.1552 C      0  0  0         999    25
    5.5538   -5.1646   19.6292 H      0  0  0         999    26
    4.8435   -4.2807   20.8028 H      0  0  0         999    27
    6.7638   -2.2931   21.6131 H      0  0  0         999    28
    7.1418   -0.6883   23.4339 H      0  0  0         999    29
    6.6232   -0.6712   26.1969 H      0  0  0         999    30
    8.2444   -0.3619   25.6088 H      0  0  0         999    31
    7.9333   -0.9834   28.1106 H      0  0  0         999    32
    9.2492   -1.6995   27.2067 H      0  0  0         999    33
    8.2750   -3.4452   28.5126 H      0  0  0         999    34
    6.6576   -3.0000   28.0156 H      0  0  0         999    35
    7.5537   -6.0688   25.9761 H      0  0  0         999    36
    9.1277   -5.6193   26.6346 H      0  0  0         999    37
    6.5374   -5.7640   28.1989 H      0  0  0         999    38
    8.1115   -5.3219   28.8574 H      0  0  0         999    39
    7.9333   -7.9060   27.5587 H      0  0  0         999    40
    8.3315   -9.5074   27.7309 H      0  0  0         999    41
    7.6867  -10.7460   28.7999 H      0  0  0         999    42
    9.7689  -11.5745   27.9093 H      0  0  0         999    43
   10.5898  -10.0764   28.2930 H      0  0  0         999    44
   11.3050  -11.6235   29.9359 H      0  0  0         999    45
    9.6772  -12.2248   30.1897 H      0  0  0         999    46
   10.1499  -10.8738   32.0808 H      0  0  0         999    47
   10.8601   -9.6131   31.0971 H      0  0  0         999    48
    8.7435   -8.7845   31.8190 H      0  0  0         999    49
    7.9302  -10.2805   31.3822 H      0  0  0         999    50
    7.2491   -5.5101   24.3705 H      0  0  0         999    51
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  8 24  2  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 21 46  1  0
 22 23  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  1  0
 25 51  1  0
M  END
>  <Name>  (332)
PET-SGC-616b7348-1
 
>  <G-TOT>  (332)
-38.4
 
>  <RESIDUE_1>  (332)
HIS(41)A
 
>  <RESIDUE_2>  (332)
CYS(44)A
 
>  <RESIDUE_3>  (332)
ASN(142)A
 
>  <original SMILES>  (332)
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2
 
>  <ref_mols>  (332)
x0195_0,x1249_0
 
>  <ref_pdb>  (332)
x1093_0
 
$$$$
MED-COV-4280ac29-35
  THINK    52020    3D                        MED-COV-4280AC29-35(1)
 
 41 42                        999 V2000
    6.4766    0.4003   25.4766 N      0  0  0           1  1823
    7.3726    0.8666   24.7404 C      0  0  0         999     2
    8.4458    1.4250   23.8585 C      0  0  0         999     3
    9.7311    0.8469   23.8397 C      0  0  0         999     4
   10.7403    1.3132   23.0691 N      0  0  0         999     5
   10.4949    2.3890   22.2830 C      0  0  0         999     6
   11.6026    2.9260   21.4308 C      0  0  0         999     7
   12.3816    3.9811   22.2065 C      0  0  0         999     8
   11.5269    5.0379   22.5716 O      0  0  0           3  1624
    9.2360    3.0226   22.2378 C      0  0  0         999    10
    8.1874    2.5347   23.0341 C      0  0  0         999    11
    6.8356    3.1784   23.0069 C      0  0  0         999    12
    6.0181    2.5498   21.9872 N      0  0  0         999    13
    5.8813    1.1200   22.3039 C      0  0  0         999    14
    5.1491    0.3552   21.1790 C      0  0  0         999    15
    5.7041    0.7008   19.8637 N      0  0  0         999    16
    6.1187   -0.2450   18.9864 C      0  0  0         999    17
    6.5696    0.0819   17.9137 O      0  0  0           1  1344
    6.0174   -1.6946   19.3460 C      0  0  0         999    19
    6.1771   -1.8876   21.1117 Cl     0  0  0         999    20
    5.7817    2.1350   19.5596 C      0  0  0         999    21
    6.5825    2.8648   20.6659 C      0  0  0         999    22
    9.9136    0.0145   24.4539 H      0  0  0         999    23
   12.2668    2.1204   21.1557 H      0  0  0         999    24
   11.1862    3.3702   20.5391 H      0  0  0         999    25
   13.1801    4.3634   21.5875 H      0  0  0         999    26
   12.8005    3.5357   23.0968 H      0  0  0         999    27
   12.0526    5.6797   23.0558 H      0  0  0         999    28
    9.0837    3.8535   21.6130 H      0  0  0         999    29
    6.3622    3.0595   23.9705 H      0  0  0         999    30
    6.9428    4.2307   22.7854 H      0  0  0         999    31
    5.3289    1.0115   23.2255 H      0  0  0         999    32
    6.8653    0.6947   22.4322 H      0  0  0         999    33
    5.2546   -0.7070   21.3430 H      0  0  0         999    34
    4.1002    0.6141   21.1994 H      0  0  0         999    35
    5.0579   -2.0770   19.0291 H      0  0  0         999    36
    6.8052   -2.2445   18.8513 H      0  0  0         999    37
    6.2757    2.2733   18.6091 H      0  0  0         999    38
    4.7841    2.5455   19.5089 H      0  0  0         999    39
    6.5324    3.9312   20.4993 H      0  0  0         999    40
    7.6141    2.5456   20.6312 H      0  0  0         999    41
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  4 23  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7 24  1  0
  7 25  1  0
  8  9  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 11 12  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 15 35  1  0
 16 17  1  0
 16 21  1  0
 17 19  1  0
 17 18  2  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
M  END
>  <Name>  (333)
MED-COV-4280ac29-35
 
>  <G-TOT>  (333)
-38.373
 
>  <RESIDUE_1>  (333)
SER(144)A
 
>  <RESIDUE_2>  (333)
GLU(166)A
 
>  <RESIDUE_3>  (333)
GLN(189)A
 
>  <original SMILES>  (333)
N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1
 
>  <ref_mols>  (333)
x0072_0
 
>  <ref_pdb>  (333)
x1093_0
 
$$$$
CHR-SOS-f7373dd1-5
  THINK    52020    3D                        CHR-SOS-F7373DD1-5(18)
 
 40 42                        999 V2000
    9.0388    0.8904   20.7172 O      0  0  0           1  1621
    9.0497   -0.3166   20.7630 C      0  0  0         999     2
    8.3424   -1.0354   19.8579 N      0  0  0         999     3
    7.5831   -0.3649   18.8485 C      0  0  0         999     4
    7.5768    1.0379   18.7831 C      0  0  0         999     5
    6.8086    1.6481   17.7760 C      0  0  0         999     6
    6.0941    0.8322   16.8754 C      0  0  0         999     7
    6.1039   -0.5194   16.9350 N      0  0  0           1  1344
    6.8354   -1.1076   17.9117 C      0  0  0         999     9
    9.8445   -1.0185   21.8197 C      0  0  0         999    10
    9.9445   -0.1357   23.0568 C      0  0  0         999    11
    8.5780    0.1629   23.5902 C      0  0  0         999    12
    7.4812    0.2486   22.7174 C      0  0  0         999    13
    6.2205    0.5382   23.2681 C      0  0  0         999    14
    6.1106    0.7161   24.6623 C      0  0  0         999    15
    7.1661    0.6288   25.5041 N      0  0  0           1  1823
    8.3829    0.3603   24.9726 C      0  0  0         999    17
   10.6749    1.1754   22.6995 C      0  0  0         999    18
   11.7655    1.4150   23.7649 C      0  0  0         999    19
   11.7590    0.2011   24.7187 C      0  0  0         999    20
   10.7921   -0.8454   24.1318 C      0  0  0         999    21
    8.3511   -2.0046   19.8947 H      0  0  0         999    22
    8.1291    1.6136   19.4657 H      0  0  0         999    23
    6.7677    2.6943   17.6961 H      0  0  0         999    24
    5.5274    1.2954   16.1225 H      0  0  0         999    25
    6.8460   -2.1557   17.9735 H      0  0  0         999    26
    9.3557   -1.9458   22.0795 H      0  0  0         999    27
   10.8359   -1.2269   21.4454 H      0  0  0         999    28
    7.5991    0.1007   21.6845 H      0  0  0         999    29
    5.3747    0.6206   22.6513 H      0  0  0         999    30
    5.1647    0.9263   25.0666 H      0  0  0         999    31
    9.2117    0.2967   25.6142 H      0  0  0         999    32
    9.9720    1.9953   22.7114 H      0  0  0         999    33
   11.1265    1.0912   21.7221 H      0  0  0         999    34
   12.7297    1.4922   23.2844 H      0  0  0         999    35
   11.5528    2.3195   24.3154 H      0  0  0         999    36
   12.7527   -0.2176   24.7779 H      0  0  0         999    37
   11.4257    0.5036   25.7004 H      0  0  0         999    38
   10.1467   -1.2199   24.9125 H      0  0  0         999    39
   11.3489   -1.6579   23.6888 H      0  0  0         999    40
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  6 24  1  0
  7  8  2  0
  7 25  1  0
  8  9  1  0
  9 26  1  0
 10 11  1  0
 10 27  1  0
 10 28  1  0
 11 12  1  0
 11 18  1  0
 11 21  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 14 30  1  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 18 34  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 39  1  0
 21 40  1  0
M  END
>  <Name>  (334)
CHR-SOS-f7373dd1-5
 
>  <G-TOT>  (334)
-38.366
 
>  <RESIDUE_1>  (334)
SER(144)A
 
>  <RESIDUE_2>  (334)
GLU(166)A
 
>  <RESIDUE_3>  (334)
GLN(189)A
 
>  <original SMILES>  (334)
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1
 
>  <ref_mols>  (334)
x0678_0,x0946_0
 
>  <ref_pdb>  (334)
x1093_0
 
$$$$
ADA-UNI-f8e79267-10
  THINK    52020    3D                        ADA-UNI-F8E79267-10(7)
 
 40 41                        999 V2000
    5.8801   -5.0959   22.1088 C      0  0  0         999     1
    6.1864   -4.1978   21.0118 N      0  0  0           1  1309
    6.7010   -2.9435   21.5268 C      0  0  0         999     3
    7.9601   -3.1952   22.3462 C      0  0  0         999     4
    8.4634   -1.9774   22.8398 O      0  0  0         999     5
    9.3647   -1.4736   21.8828 C      0  2  0         999     6
    8.6243   -0.6085   20.9104 C      0  0  0         999     7
    8.5181    0.5777   21.1159 O      0  0  0           1  1621
    8.0727   -1.1557   19.7995 N      0  0  0         999     9
    7.3653   -0.3293   18.8709 C      0  0  0         999    10
    7.2437    1.0517   19.1003 C      0  0  0         999    11
    6.5338    1.8164   18.1585 C      0  0  0         999    12
    5.9906    1.1727   17.0277 C      0  0  0         999    13
    6.1113   -0.1560   16.8036 N      0  0  0           1  1344
    6.7865   -0.8962   17.7166 C      0  0  0         999    15
   10.4216   -0.6659   22.5721 C      0  0  0         999    16
   10.2290    0.7117   22.7810 C      0  0  0         999    17
   11.2213    1.4718   23.4275 C      0  0  0         999    18
   12.4071    0.8552   23.8655 C      0  0  0         999    19
   12.6009   -0.5239   23.6562 C      0  0  0         999    20
   14.1048   -1.3073   24.2099 Cl     0  0  0         999    21
   11.6078   -1.2849   23.0108 C      0  0  0         999    22
    5.4967   -6.0302   21.7251 H      0  0  0         999    23
    5.1382   -4.6401   22.7483 H      0  0  0         999    24
    6.7778   -5.2842   22.6794 H      0  0  0         999    25
    6.8733   -4.6196   20.4197 H      0  0  0         999    26
    5.9533   -2.4791   22.1530 H      0  0  0         999    27
    6.9361   -2.2867   20.7018 H      0  0  0         999    28
    7.7244   -3.8475   23.1745 H      0  0  0         999    29
    8.7067   -3.6644   21.7219 H      0  0  0         999    30
    9.8264   -2.2950   21.3553 H      0  0  0         999    31
    8.1574   -2.1087   19.6345 H      0  0  0         999    32
    7.6699    1.4985   19.9495 H      0  0  0         999    33
    6.4104    2.8506   18.2946 H      0  0  0         999    34
    5.4667    1.7522   16.3257 H      0  0  0         999    35
    6.8818   -1.9299   17.5585 H      0  0  0         999    36
    9.3435    1.1734   22.4543 H      0  0  0         999    37
   11.0765    2.5005   23.5830 H      0  0  0         999    38
   13.1479    1.4225   24.3482 H      0  0  0         999    39
   11.7524   -2.3137   22.8561 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  4 29  1  0
  4 30  1  0
  5  6  1  0
  6  7  1  0
  6 16  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 15 36  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  2  0
 19 39  1  0
 20 22  1  0
 20 21  1  0
 22 40  1  0
M  END
>  <Name>  (335)
ADA-UNI-f8e79267-10
 
>  <G-TOT>  (335)
-38.331
 
>  <RESIDUE_1>  (335)
ASN(142)A
 
>  <RESIDUE_2>  (335)
SER(144)A
 
>  <RESIDUE_3>  (335)
GLU(166)A
 
>  <original SMILES>  (335)
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (335)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (335)
x1093_0
 
$$$$
GAB-REV-df64cf17-2
  THINK    52020    3D                        GAB-REV-DF64CF17-2(1)
 
 38 40                        999 V2000
    8.2819    4.1725   23.3787 C      0  0  0         999     1
    8.7994    2.7476   23.2317 C      0  0  0         999     2
   10.1229    2.7697   22.6908 N      0  0  0           1  1624
   11.0500    1.7343   23.0273 C      0  0  0         999     4
   12.2961    1.7779   22.4977 N      0  0  0         999     5
   13.1635    0.7955   22.8338 C      0  0  0         999     6
   12.8288   -0.2644   23.7011 C      0  0  0         999     7
   13.8373   -1.3172   24.0406 C      0  0  0         999     8
   14.6791   -2.1966   24.3238 N      0  0  0         999     9
   11.5321   -0.3158   24.2423 C      0  0  0         999    10
   10.6331    0.7065   23.8978 C      0  0  0         999    11
    9.3042    0.7051   24.4264 N      0  0  0         999    12
    8.8854   -0.3424   25.3053 C      0  0  0         999    13
    8.3074   -1.4689   24.5065 C      0  0  0         999    14
    8.4066   -2.7893   24.9794 C      0  0  0         999    15
    7.8645   -3.8489   24.2292 C      0  0  0         999    16
    7.2225   -3.5892   23.0055 C      0  0  0         999    17
    6.6375   -4.4460   22.1343 N      0  0  0           1  1309
    6.1877   -3.6964   21.1266 N      0  0  0           1  1335
    6.4422   -2.3343   21.3060 C      0  0  0         999    20
    7.1206   -2.2378   22.5206 C      0  0  0         999    21
    7.6641   -1.2076   23.2820 C      0  0  0         999    22
    7.2822    4.1620   23.7870 H      0  0  0         999    23
    8.2684    4.6502   22.4102 H      0  0  0         999    24
    8.9336    4.7234   24.0409 H      0  0  0         999    25
    8.1497    2.1969   22.5677 H      0  0  0         999    26
    8.8141    2.2685   24.1996 H      0  0  0         999    27
   10.3919    3.4870   22.0957 H      0  0  0         999    28
   14.1320    0.8237   22.4291 H      0  0  0         999    29
   11.2447   -1.0953   24.8845 H      0  0  0         999    30
    8.6870    1.4147   24.1888 H      0  0  0         999    31
    9.7356   -0.7003   25.8673 H      0  0  0         999    32
    8.1379    0.0366   25.9863 H      0  0  0         999    33
    8.8858   -2.9845   25.8932 H      0  0  0         999    34
    7.9392   -4.8346   24.5834 H      0  0  0         999    35
    6.5614   -5.4087   22.2248 H      0  0  0         999    36
    6.1783   -1.5482   20.6617 H      0  0  0         999    37
    7.5931   -0.2183   22.9372 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 13 33  1  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 21  1  0
 17 18  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 20 21  1  0
 20 37  1  0
 21 22  2  0
 22 38  1  0
M  END
>  <Name>  (336)
GAB-REV-df64cf17-2
 
>  <G-TOT>  (336)
-38.315
 
>  <RESIDUE_1>  (336)
ASN(142)A
 
>  <RESIDUE_2>  (336)
GLY(143)A
 
>  <RESIDUE_3>  (336)
GLU(166)A
 
>  <original SMILES>  (336)
CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1
 
>  <ref_mols>  (336)
x0305_0
 
>  <ref_pdb>  (336)
x1093_0
 
$$$$
BAR-COM-21d20d65-5
  THINK    52020    3D                        BAR-COM-21D20D65-5(1)
 
 43 45                        999 V2000
    5.7306   -5.4210   20.2095 C      0  0  0         999     1
    6.1979   -4.4302   21.2300 C      0  0  0         999     2
    6.6204   -4.7354   22.4666 N      0  0  0           1  1309
    6.9621   -3.5366   23.0886 C      0  0  0         999     4
    6.7466   -2.4691   22.2181 C      0  0  0         999     5
    6.9831   -1.0155   22.4863 C      0  0  0         999     6
    7.3426   -0.3237   21.1780 C      0  0  0         999     7
    7.5830    1.1343   21.4193 C      0  0  0         999     8
    6.5172    2.0467   21.3289 C      0  0  0         999     9
    6.7421    3.4174   21.5545 C      0  0  0         999    10
    8.0328    3.8763   21.8710 C      0  0  0         999    11
    9.1006    2.9633   21.9614 C      0  0  0         999    12
   10.4142    3.4290   22.2819 N      0  0  0           1  1822
   11.4421    2.5504   22.3696 C      0  0  0         999    14
   12.5517    2.9440   22.6408 O      0  0  0         999    15
   11.2257    1.2303   22.1531 N      0  0  0         999    16
   12.3114    0.3037   22.2453 C      0  0  0         999    17
   12.0938   -1.0654   22.0202 C      0  0  0         999    18
   13.1925   -1.9353   22.1298 C      0  0  0         999    19
   14.4576   -1.3986   22.4456 C      0  0  0         999    20
   14.6688   -0.0792   22.6577 N      0  0  0         999    21
   13.6076    0.7578   22.5630 C      0  0  0         999    22
    8.8755    1.5927   21.7368 C      0  0  0         999    23
    6.2605   -3.0483   21.0390 N      0  0  0           1  1335
    5.4514   -4.8966   19.3074 H      0  0  0         999    25
    6.5291   -6.1141   19.9897 H      0  0  0         999    26
    4.8774   -5.9607   20.5933 H      0  0  0         999    27
    6.6770   -5.6231   22.8543 H      0  0  0         999    28
    7.3282   -3.4499   24.0690 H      0  0  0         999    29
    6.0846   -0.5736   22.8919 H      0  0  0         999    30
    7.7936   -0.9030   23.1916 H      0  0  0         999    31
    6.5307   -0.4413   20.4756 H      0  0  0         999    32
    8.2369   -0.7711   20.7700 H      0  0  0         999    33
    5.5526    1.7053   21.0930 H      0  0  0         999    34
    5.9453    4.0979   21.4869 H      0  0  0         999    35
    8.2002    4.8992   22.0391 H      0  0  0         999    36
   10.5694    4.3742   22.4365 H      0  0  0         999    37
   10.3351    0.9140   21.9357 H      0  0  0         999    38
   11.1387   -1.4284   21.7773 H      0  0  0         999    39
   13.0735   -2.9678   21.9789 H      0  0  0         999    40
   15.2746   -2.0543   22.5203 H      0  0  0         999    41
   13.7567    1.7833   22.7318 H      0  0  0         999    42
    9.6720    0.9117   21.8060 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
  2 24  2  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 10 35  1  0
 11 12  2  0
 11 36  1  0
 12 23  1  0
 12 13  1  0
 13 14  1  0
 13 37  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 38  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 39  1  0
 19 20  1  0
 19 40  1  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 22 42  1  0
 23 43  1  0
M  END
>  <Name>  (337)
BAR-COM-21d20d65-5
 
>  <G-TOT>  (337)
-38.223
 
>  <RESIDUE_1>  (337)
ASN(142)A
 
>  <RESIDUE_2>  (337)
GLY(143)A
 
>  <RESIDUE_3>  (337)
GLN(189)A
 
>  <original SMILES>  (337)
Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1
 
>  <ref_mols>  (337)
x0434_0
 
>  <ref_pdb>  (337)
x1093_0
 
$$$$
MAK-UNK-f2409524-28
  THINK    52020    3D                        MAK-UNK-F2409524-28(45)
 
 56 58                        999 V2000
    6.5202    1.4133   16.1455 C      0  0  0         999     1
    6.6253    0.7620   17.4893 C      0  0  0         999     2
    7.2007    1.3249   18.3900 O      0  0  0         999  1621
    6.0750   -0.4590   17.6952 N      0  0  0           1  1344
    6.1754   -1.0812   18.9789 C      0  0  0         999     5
    5.6088   -2.3520   19.2057 C      0  0  0         999     6
    5.6667   -2.9847   20.4000 N      0  0  0           1  1335
    6.2986   -2.3584   21.4216 C      0  0  0         999     8
    6.8969   -1.0898   21.2772 C      0  0  0         999     9
    6.8410   -0.4355   20.0358 C      0  0  0         999    10
    7.4711    0.9087   19.8436 C      0  0  0         999    11
    7.4205    1.6879   21.1513 C      0  1  0         999    12
    5.9539    1.8496   21.5820 C      0  0  0         999    13
    5.7714    2.8912   22.7011 C      0  0  0         999    14
    6.5754    4.1898   22.4897 C      0  0  0         999    15
    7.9702    3.9056   22.1267 N      0  0  0         999    16
    9.0131    4.4242   22.8191 C      0  0  0         999    17
    8.8096    5.1420   23.7692 O      0  0  0         999  1335
   10.2838    4.1379   22.4460 N      0  0  0           1  1822
   11.3842    4.7015   23.1646 C      0  0  0         999    20
   12.5675    4.8783   22.2222 C      0  0  0         999    21
   13.7356    5.5119   22.9661 C      0  0  0         999    22
   13.3290    6.8751   23.5099 C      0  0  0         999    23
   12.1556    6.7243   24.4691 C      0  0  0         999    24
   10.9669    6.1065   23.7448 C      0  0  0         999    25
    8.1652    3.0258   20.9685 C      0  0  0         999    26
    5.9764    0.7687   15.4708 H      0  0  0         999    27
    7.5111    1.5886   15.7534 H      0  0  0         999    28
    5.9995    2.3546   16.2417 H      0  0  0         999    29
    5.6129   -0.9110   16.9721 H      0  0  0         999    30
    5.1186   -2.8300   18.4097 H      0  0  0         999    31
    6.3446   -2.8355   22.3557 H      0  0  0         999    32
    7.3807   -0.6375   22.0919 H      0  0  0         999    33
    6.9323    1.4518   19.0814 H      0  0  0         999    34
    8.4995    0.7841   19.5381 H      0  0  0         999    35
    7.9349    1.1141   21.9080 H      0  0  0         999    36
    5.5778    0.8959   21.9217 H      0  0  0         999    37
    5.3761    2.1613   20.7245 H      0  0  0         999    38
    4.7231    3.1365   22.7855 H      0  0  0         999    39
    6.0896    2.4454   23.6319 H      0  0  0         999    40
    6.5559    4.7725   23.3988 H      0  0  0         999    41
    6.1162    4.7615   21.6968 H      0  0  0         999    42
   10.4471    3.5508   21.6914 H      0  0  0         999    43
   11.6621    4.0437   23.9748 H      0  0  0         999    44
   12.8674    3.9141   21.8392 H      0  0  0         999    45
   12.2782    5.5161   21.3999 H      0  0  0         999    46
   14.5690    5.6304   22.2895 H      0  0  0         999    47
   14.0278    4.8720   23.7855 H      0  0  0         999    48
   14.1648    7.3159   24.0331 H      0  0  0         999    49
   13.0412    7.5165   22.6901 H      0  0  0         999    50
   11.8774    7.6959   24.8500 H      0  0  0         999    51
   12.4449    6.0867   25.2913 H      0  0  0         999    52
   10.1495    5.9800   24.4390 H      0  0  0         999    53
   10.6588    6.7542   22.9374 H      0  0  0         999    54
    9.2201    2.8319   20.8420 H      0  0  0         999    55
    7.7897    3.5195   20.0844 H      0  0  0         999    56
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 26  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 15 42  1  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 43  1  0
 20 21  1  0
 20 25  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 21 46  1  0
 22 23  1  0
 22 47  1  0
 22 48  1  0
 23 24  1  0
 23 49  1  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END
>  <Name>  (338)
MAK-UNK-f2409524-28
 
>  <G-TOT>  (338)
-38.221
 
>  <RESIDUE_1>  (338)
GLY(143)A
 
>  <RESIDUE_2>  (338)
SER(144)A
 
>  <RESIDUE_3>  (338)
GLN(189)A
 
>  <original SMILES>  (338)
CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1
 
>  <ref_mols>  (338)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (338)
x1093_0
 
$$$$
GAB-REV-df64cf17-13
  THINK    52020    3D                        GAB-REV-DF64CF17-13(12)
 
 36 38                        999 V2000
    5.9792   -6.3924   20.9379 C      0  0  0         999     1
    6.2720   -6.0916   22.4019 C      0  0  0         999     2
    6.8534   -4.7903   22.5188 N      0  0  0           1  1309
    6.5150   -3.7690   21.5769 C      0  0  0         999     4
    5.6468   -4.0634   20.5797 N      0  0  0           1  1335
    5.3307   -3.0831   19.7026 C      0  0  0         999     6
    5.8635   -1.7801   19.7788 C      0  0  0         999     7
    5.4673   -0.7365   18.7814 C      0  0  0         999     8
    5.1365    0.1350   17.9486 N      0  0  0         999  1621
    6.7732   -1.4771   20.8071 C      0  0  0         999    10
    7.0977   -2.4931   21.7208 C      0  0  0         999    11
    8.0123   -2.2354   22.7894 N      0  0  0         999    12
    8.5751   -0.9306   22.9499 C      0  0  0         999    13
    9.4912   -0.6832   23.9873 C      0  0  0         999    14
   10.0449    0.6004   24.1470 C      0  0  0         999    15
    9.6828    1.6375   23.2694 C      0  0  0         999    16
   10.0557    2.9811   23.1843 N      0  0  0           1  1624
    9.3990    3.5851   22.1086 C      0  0  0         999    18
    8.5938    2.6171   21.5081 C      0  0  0         999    19
    8.7744    1.3930   22.2403 C      0  0  0         999    20
    8.2127    0.1068   22.0702 C      0  0  0         999    21
    5.5398   -7.3744   20.8433 H      0  0  0         999    22
    6.8995   -6.3560   20.3738 H      0  0  0         999    23
    5.2926   -5.6540   20.5510 H      0  0  0         999    24
    6.9608   -6.8282   22.7885 H      0  0  0         999    25
    5.3526   -6.1270   22.9674 H      0  0  0         999    26
    7.4771   -4.6005   23.2370 H      0  0  0         999    27
    4.6564   -3.3031   18.9284 H      0  0  0         999    28
    7.1973   -0.5201   20.8894 H      0  0  0         999    29
    8.2510   -2.9457   23.4054 H      0  0  0         999    30
    9.7624   -1.4568   24.6434 H      0  0  0         999    31
   10.7290    0.7840   24.9221 H      0  0  0         999    32
   10.6763    3.4273   23.7815 H      0  0  0         999    33
    9.4945    4.5863   21.8070 H      0  0  0         999    34
    7.9706    2.7567   20.6746 H      0  0  0         999    35
    7.5300   -0.0734   21.2930 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
  2 26  1  0
  3  4  1  0
  3 27  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 29  1  0
 11 12  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 14 31  1  0
 15 16  2  0
 15 32  1  0
 16 20  1  0
 16 17  1  0
 17 18  1  0
 17 33  1  0
 18 19  2  0
 18 34  1  0
 19 20  1  0
 19 35  1  0
 20 21  2  0
 21 36  1  0
M  END
>  <Name>  (339)
GAB-REV-df64cf17-13
 
>  <G-TOT>  (339)
-38.211
 
>  <RESIDUE_1>  (339)
ASN(142)A
 
>  <RESIDUE_2>  (339)
GLY(143)A
 
>  <RESIDUE_3>  (339)
GLU(166)A
 
>  <original SMILES>  (339)
CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1
 
>  <ref_mols>  (339)
x0305_0
 
>  <ref_pdb>  (339)
x1093_0
 
$$$$
MIH-UNI-6b9ca91a-9
  THINK    52020    3D                        MIH-UNI-6B9CA91A-9(1)
 
 48 50                        999 V2000
    6.1245    1.8257   18.5266 C      0  0  0         999     1
    6.4571    0.3952   18.8163 C      0  0  0         999     2
    6.8795   -0.3254   17.9436 O      0  0  0           1  1344
    6.2771   -0.0786   20.0730 N      0  0  0         999     4
    5.7434    1.1139   20.8564 C      0  0  0         999     5
    6.7771    2.2315   20.8733 C      0  0  0         999     6
    8.0622    1.7431   21.5293 C      0  0  0         999     7
    8.6264    0.5599   20.7549 N      0  0  0           1  1621
    9.8496    0.1090   21.3898 C      0  0  0         999     9
    9.5699   -0.3113   22.7992 C      0  0  0         999    10
    9.6587    0.6263   23.8430 C      0  0  0         999    11
    9.3970    0.2323   25.1681 C      0  0  0         999    12
    9.0464   -1.0997   25.4504 C      0  0  0         999    13
    8.7841   -1.4947   26.7740 C      0  0  0         999    14
    8.4339   -2.8281   27.0550 C      0  0  0         999    15
    8.3455   -3.7674   26.0126 C      0  0  0         999    16
    7.8936   -5.4874   26.3757 S      0  0  0         999    17
    8.6051   -6.4755   25.2726 N      0  0  0           1   331
    8.3638   -5.8291   27.6823 O      0  0  0         999    19
    6.4728   -5.6382   26.3168 O      0  0  0         999    20
    8.6079   -3.3728   24.6870 C      0  0  0         999    21
    8.9573   -2.0392   24.4059 C      0  0  0         999    22
    9.2179   -1.6450   23.0806 C      0  0  0         999    23
    7.6164   -0.5804   20.7372 C      0  0  0         999    24
    6.7177   -1.5648   19.9939 C      0  0  0         999    25
    5.7643    2.3036   19.4257 H      0  0  0         999    26
    7.0102    2.3366   18.1790 H      0  0  0         999    27
    5.3607    1.8705   17.7644 H      0  0  0         999    28
    4.8369    1.4716   20.3908 H      0  0  0         999    29
    5.5290    0.8093   21.8701 H      0  0  0         999    30
    6.3876    3.0711   21.4299 H      0  0  0         999    31
    6.9873    2.5402   19.8599 H      0  0  0         999    32
    8.7867    2.5440   21.5375 H      0  0  0         999    33
    7.8528    1.4394   22.5443 H      0  0  0         999    34
   10.5696    0.9140   21.3924 H      0  0  0         999    35
   10.2511   -0.7289   20.8393 H      0  0  0         999    36
    9.9204    1.6213   23.6335 H      0  0  0         999    37
    9.4637    0.9336   25.9469 H      0  0  0         999    38
    8.8497   -0.7941   27.5533 H      0  0  0         999    39
    8.2382   -3.1219   28.0439 H      0  0  0         999    40
    8.3643   -7.4277   25.4608 H      0  0  0         999    41
    9.5980   -6.3684   25.3231 H      0  0  0         999    42
    8.5429   -4.0739   23.9081 H      0  0  0         999    43
    9.1499   -2.3456   22.3015 H      0  0  0         999    44
    7.8961   -1.1454   21.6140 H      0  0  0         999    45
    6.8157   -0.0296   21.2081 H      0  0  0         999    46
    6.1547   -2.1824   20.6780 H      0  0  0         999    47
    7.0427   -1.9750   19.0492 H      0  0  0         999    48
  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 25  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 24  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  0
 10 11  1  0
 10 23  2  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 39  1  0
 15 16  2  0
 15 40  1  0
 16 21  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 18 41  1  0
 18 42  1  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END
>  <Name>  (340)
MIH-UNI-6b9ca91a-9
 
>  <G-TOT>  (340)
-38.206
 
>  <RESIDUE_1>  (340)
CYS(44)A
 
>  <RESIDUE_2>  (340)
SER(144)A
 
>  <RESIDUE_3>  (340)
GLU(166)A
 
>  <original SMILES>  (340)
CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1
 
>  <ref_mols>  (340)
x0072_0,x0107_0,x0161_0,x0305_0,x0387_0,x0434_0,x0874_0
 
>  <ref_pdb>  (340)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-18
  THINK    52020    3D                        GAB-REV-70CC3CA5-18(33)
 
 34 36                        999 V2000
   10.3359    5.4516   23.0066 C      0  0  0         999     1
   11.3845    4.3832   23.0206 C      0  0  0         999     2
   12.7033    4.6681   23.4160 C      0  0  0         999     3
   13.6522    3.6256   23.4246 C      0  0  0         999     4
   13.3586    2.3557   23.0620 N      0  0  0         999  1344
   12.0907    2.0831   22.6708 C      0  0  0         999     6
   11.0805    3.0663   22.6393 C      0  0  0         999     7
    9.7560    2.7249   22.2220 N      0  0  0           1  1624
    9.4710    1.4554   21.8436 C      0  0  0         999     9
   10.3358    0.6121   21.8587 O      0  0  0         999  1621
    8.0845    1.0980   21.4068 C      0  0  0         999    11
    7.8059   -0.3351   21.7377 C      0  0  0         999    12
    8.4207   -0.9313   22.8527 C      0  0  0         999    13
    8.1605   -2.2785   23.1642 C      0  0  0         999    14
    7.2853   -3.0305   22.3609 C      0  0  0         999    15
    6.8839   -4.3596   22.4737 N      0  0  0           1  1309
    6.0385   -4.6022   21.4603 C      0  0  0         999    17
    5.8844   -3.4483   20.6895 N      0  0  0           1  1335
    6.6751   -2.4401   21.2551 C      0  0  0         999    19
    6.9286   -1.0869   20.9334 C      0  0  0         999    20
    9.3971    5.0331   22.6751 H      0  0  0         999    21
   10.6357    6.2396   22.3316 H      0  0  0         999    22
   10.2192    5.8548   24.0017 H      0  0  0         999    23
   12.9769    5.6412   23.7002 H      0  0  0         999    24
   14.6336    3.8451   23.7267 H      0  0  0         999    25
   11.8512    1.1029   22.3802 H      0  0  0         999    26
    9.0617    3.4021   22.2099 H      0  0  0         999    27
    7.3733    1.7291   21.9190 H      0  0  0         999    28
    7.9939    1.2454   20.3408 H      0  0  0         999    29
    9.0746   -0.3708   23.4534 H      0  0  0         999    30
    8.6203   -2.7226   23.9972 H      0  0  0         999    31
    7.1628   -4.9904   23.1558 H      0  0  0         999    32
    5.5646   -5.5206   21.2751 H      0  0  0         999    33
    6.4658   -0.6458   20.1005 H      0  0  0         999    34
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  8  9  1  0
  8 27  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 14 31  1  0
 15 19  1  0
 15 16  1  0
 16 17  1  0
 16 32  1  0
 17 18  2  0
 17 33  1  0
 18 19  1  0
 19 20  2  0
 20 34  1  0
M  END
>  <Name>  (341)
GAB-REV-70cc3ca5-18
 
>  <G-TOT>  (341)
-38.188
 
>  <RESIDUE_1>  (341)
ASN(142)A
 
>  <RESIDUE_2>  (341)
GLY(143)A
 
>  <RESIDUE_3>  (341)
GLU(166)A
 
>  <original SMILES>  (341)
Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1
 
>  <ref_mols>  (341)
x0107_0
 
>  <ref_pdb>  (341)
x1093_0
 
$$$$
MAK-UNK-f2409524-2
  THINK    52020    3D                        MAK-UNK-F2409524-2(88)
 
 50 51                        999 V2000
    6.8317    1.5272   16.5694 C      0  0  0         999     1
    6.6073    0.4496   17.5846 C      0  0  0         999     2
    5.9183   -0.5045   17.3108 O      0  0  0           1  1344
    7.1771    0.5441   18.8104 N      0  0  0         999  1624
    6.9627   -0.4853   19.7799 C      0  0  0         999     5
    6.1682   -1.6078   19.4694 C      0  0  0         999     6
    5.9253   -2.6076   20.3483 N      0  0  0           1  1335
    6.4731   -2.5155   21.5840 C      0  0  0         999     8
    7.2842   -1.4297   21.9730 C      0  0  0         999     9
    7.5403   -0.3945   21.0588 C      0  0  0         999    10
    8.4027    0.7700   21.4343 C      0  0  0         999    11
    8.2905    1.0261   22.9319 C      0  0  0         999    12
    9.1535    2.2191   23.3223 C      0  0  0         999    13
   10.5236    1.9551   23.0079 N      0  0  0         999  1335
   11.2805    2.9031   22.7063 C      0  0  0         999    15
   12.5804    2.6637   22.4067 N      0  0  0         999  1309
   10.8011    4.1704   22.6783 N      0  0  0           1  1822
   11.6650    5.2542   22.3253 C      0  0  0         999    18
   12.3096    5.8194   23.5845 C      0  0  0         999    19
   13.2606    6.9516   23.2196 C      0  0  0         999    20
   14.3542    6.4352   22.2931 C      0  0  0         999    21
   13.7360    5.8784   21.0172 C      0  0  0         999    22
   12.7911    4.7321   21.3534 C      0  0  0         999    23
    7.4678    2.2933   16.9876 H      0  0  0         999    24
    5.8823    1.9611   16.2917 H      0  0  0         999    25
    7.3042    1.1048   15.6947 H      0  0  0         999    26
    7.7300    1.3101   19.0304 H      0  0  0         999    27
    5.7450   -1.6713   18.5104 H      0  0  0         999    28
    6.2866   -3.2812   22.2780 H      0  0  0         999    29
    7.6938   -1.3951   22.9396 H      0  0  0         999    30
    8.0763    1.6472   20.8951 H      0  0  0         999    31
    9.4304    0.5536   21.1822 H      0  0  0         999    32
    7.2605    1.2311   23.1841 H      0  0  0         999    33
    8.6239    0.1512   23.4711 H      0  0  0         999    34
    9.0575    2.3985   24.3830 H      0  0  0         999    35
    8.8236    3.0929   22.7797 H      0  0  0         999    36
   13.1677    3.3992   22.1725 H      0  0  0         999    37
   12.9234    1.7566   22.4266 H      0  0  0         999    38
    9.8719    4.3427   22.8981 H      0  0  0         999    39
   11.0926    6.0275   21.8338 H      0  0  0         999    40
   11.5404    6.1957   24.2428 H      0  0  0         999    41
   12.8600    5.0372   24.0867 H      0  0  0         999    42
   13.7100    7.3461   24.1193 H      0  0  0         999    43
   12.7096    7.7355   22.7211 H      0  0  0         999    44
   15.0235    7.2452   22.0430 H      0  0  0         999    45
   14.9083    5.6544   22.7930 H      0  0  0         999    46
   14.5199    5.5176   20.3673 H      0  0  0         999    47
   13.1858    6.6605   20.5149 H      0  0  0         999    48
   12.3385    4.3613   20.4452 H      0  0  0         999    49
   13.3432    3.9372   21.8335 H      0  0  0         999    50
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  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 15  2  0
 15 16  1  0
 15 17  1  0
 16 37  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 23  1  0
 18 40  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 21 46  1  0
 22 23  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
M  END
>  <Name>  (342)
MAK-UNK-f2409524-2
 
>  <G-TOT>  (342)
-38.183
 
>  <RESIDUE_1>  (342)
GLY(143)A
 
>  <RESIDUE_2>  (342)
SER(144)A
 
>  <RESIDUE_3>  (342)
GLN(189)A
 
>  <original SMILES>  (342)
CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1
 
>  <ref_mols>  (342)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (342)
x1093_0
 
$$$$
BAR-COM-21d20d65-3
  THINK    52020    3D                        BAR-COM-21D20D65-3(18)
 
 44 46                        999 V2000
    5.7541   -2.9560   20.4058 O      0  0  0           1  1335
    6.5202   -2.4871   21.2140 C      0  0  0         999     2
    7.2164   -1.3632   20.9152 N      0  0  0         999  1309
    7.0268   -0.7193   19.6519 C      0  0  0         999     4
    7.7458    0.4454   19.3363 C      0  0  0         999     5
    7.5175    1.0434   18.0843 C      0  0  0         999     6
    6.5933    0.4462   17.2023 C      0  0  0         999     7
    5.9043   -0.6790   17.5041 N      0  0  0           1  1344
    6.1162   -1.2493   18.7142 C      0  0  0         999     9
    6.6836   -3.0848   22.4197 N      0  0  0         999    10
    7.5912   -2.5297   23.3757 C      0  0  0         999    11
    7.7711   -3.1571   24.6221 C      0  0  0         999    12
    8.6632   -2.6115   25.5636 C      0  0  0         999    13
    9.3758   -1.4382   25.2599 C      0  0  0         999    14
    9.1966   -0.8093   24.0128 C      0  0  0         999    15
    9.9536    0.4409   23.6886 C      0  0  0         999    16
   10.2103    0.5100   22.1883 C      0  0  0         999    17
   10.9729    1.7846   21.8486 C      0  0  0         999    18
   10.1771    2.9837   22.2643 C      0  0  0         999    19
   10.6943    4.2156   22.6768 N      0  0  0           1  1822
    9.6465    5.0857   22.9885 C      0  0  0         999    21
    8.4539    4.3983   22.7627 C      0  0  0         999    22
    8.7850    3.0748   22.3067 C      0  0  0         999    23
    8.3052   -1.3555   23.0703 C      0  0  0         999    24
    7.8430   -0.9950   21.5578 H      0  0  0         999    25
    8.4335    0.8578   20.0153 H      0  0  0         999    26
    8.0263    1.9212   17.8108 H      0  0  0         999    27
    6.4327    0.8956   16.2668 H      0  0  0         999    28
    5.5825   -2.1193   18.9637 H      0  0  0         999    29
    6.1848   -3.8890   22.6343 H      0  0  0         999    30
    7.2394   -4.0338   24.8497 H      0  0  0         999    31
    8.7967   -3.0812   26.4939 H      0  0  0         999    32
   10.0417   -1.0313   25.9631 H      0  0  0         999    33
    9.3741    1.3006   23.9935 H      0  0  0         999    34
   10.8968    0.4371   24.2158 H      0  0  0         999    35
    9.2663    0.5064   21.6627 H      0  0  0         999    36
   10.7933   -0.3477   21.8844 H      0  0  0         999    37
   11.9196    1.7850   22.3692 H      0  0  0         999    38
   11.1493    1.8231   20.7830 H      0  0  0         999    39
   11.6387    4.4325   22.7368 H      0  0  0         999    40
    9.7398    6.0750   23.3298 H      0  0  0         999    41
    7.4852    4.7799   22.9012 H      0  0  0         999    42
    8.1043    2.3162   22.0526 H      0  0  0         999    43
    8.1725   -0.8866   22.1396 H      0  0  0         999    44
  1  2  2  0
  2  3  1  0
  2 10  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 30  1  0
 11 12  1  0
 11 24  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 16 34  1  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 23  2  0
 19 20  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END
>  <Name>  (343)
BAR-COM-21d20d65-3
 
>  <G-TOT>  (343)
-38.172
 
>  <RESIDUE_1>  (343)
GLY(143)A
 
>  <RESIDUE_2>  (343)
SER(144)A
 
>  <RESIDUE_3>  (343)
GLN(189)A
 
>  <original SMILES>  (343)
O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1
 
>  <ref_mols>  (343)
x0434_0
 
>  <ref_pdb>  (343)
x1093_0
 
$$$$
LON-WEI-adc59df6-48
  THINK    52020    3D                        LON-WEI-ADC59DF6-48(1)
 
 59 60                        999 V2000
    5.6831   -1.1099   18.7518 C      0  0  0         999     1
    6.0776   -0.7979   19.9906 C      0  0  0         999     2
    6.3485   -1.8819   20.9868 C      0  0  0         999     3
    6.2083   -3.0399   20.6726 O      0  0  0           1  1335
    6.7514   -1.5653   22.2412 N      0  0  0         999     5
    7.0141   -2.6017   23.1907 C      0  0  0         999     6
    6.8509   -3.9493   22.8245 C      0  0  0         999     7
    7.1084   -4.9694   23.7587 C      0  0  0         999     8
    7.5292   -4.6427   25.0598 C      0  0  0         999     9
    7.8030   -5.7284   26.0534 C      0  0  0         999    10
    8.2410   -5.1138   27.3763 C      0  0  0         999    11
    6.5368   -6.5464   26.2705 C      0  0  0         999    12
    8.9075   -6.6337   25.5242 C      0  0  0         999    13
    7.6929   -3.2938   25.4274 C      0  0  0         999    14
    7.4364   -2.2737   24.4929 C      0  0  0         999    15
    6.9139   -0.1947   22.6155 C      0  1  0         999    16
    8.3151    0.2443   22.3241 C      0  0  0         999    17
    8.5781    0.7151   21.2432 O      0  0  0           1  1621
    9.2809    0.1146   23.2656 N      0  0  0         999    19
   10.6175    0.5358   22.9814 C      0  0  0         999    20
   11.5029    0.2844   24.1949 C      0  0  0         999    21
   11.1536   -0.2508   21.7926 C      0  0  0         999    22
   10.6215    2.0222   22.6497 C      0  0  0         999    23
    6.6397   -0.0434   24.0793 C      0  0  0         999    24
    5.7608   -0.8807   24.6769 N      0  0  0         999    25
    5.5478   -0.7017   25.9995 C      0  0  0         999    26
    6.2202    0.3106   26.7283 C      0  0  0         999    27
    7.0948    1.1491   26.1312 N      0  0  0           1  1823
    7.3066    0.9727   24.8061 C      0  0  0         999    29
    5.4933   -0.3487   18.0539 H      0  0  0         999    30
    5.5631   -2.1161   18.4768 H      0  0  0         999    31
    6.1976    0.2083   20.2655 H      0  0  0         999    32
    6.5367   -4.1946   21.8531 H      0  0  0         999    33
    6.9862   -5.9754   23.4840 H      0  0  0         999    34
    8.4400   -5.8927   28.0975 H      0  0  0         999    35
    7.4570   -4.4717   27.7498 H      0  0  0         999    36
    9.1373   -4.5316   27.2214 H      0  0  0         999    37
    6.7236   -7.3333   26.9863 H      0  0  0         999    38
    5.7538   -5.9024   26.6424 H      0  0  0         999    39
    6.2267   -6.9821   25.3321 H      0  0  0         999    40
    9.1122   -7.4208   26.2349 H      0  0  0         999    41
    9.8034   -6.0514   25.3670 H      0  0  0         999    42
    8.5948   -7.0699   24.5870 H      0  0  0         999    43
    8.0064   -3.0488   26.3991 H      0  0  0         999    44
    7.5600   -1.2676   24.7669 H      0  0  0         999    45
    6.2216    0.4158   22.0548 H      0  0  0         999    46
    9.0655   -0.2639   24.1324 H      0  0  0         999    47
   11.1312    0.8380   25.0444 H      0  0  0         999    48
   12.5114    0.6015   23.9742 H      0  0  0         999    49
   11.5018   -0.7705   24.4266 H      0  0  0         999    50
   10.5324   -0.0794   20.9259 H      0  0  0         999    51
   12.1631    0.0678   21.5783 H      0  0  0         999    52
   11.1534   -1.3042   22.0307 H      0  0  0         999    53
    9.9957    2.2104   21.7898 H      0  0  0         999    54
   11.6314    2.3383   22.4339 H      0  0  0         999    55
   10.2450    2.5788   23.4953 H      0  0  0         999    56
    4.8682   -1.3274   26.4987 H      0  0  0         999    57
    6.0342    0.4112   27.7567 H      0  0  0         999    58
    7.9805    1.6034   24.3057 H      0  0  0         999    59
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 15  1  0
 14 44  1  0
 15 45  1  0
 16 17  1  0
 16 24  1  0
 16 46  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 47  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 29  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 57  1  0
 27 28  1  0
 27 58  1  0
 28 29  2  0
 29 59  1  0
M  END
>  <Name>  (344)
LON-WEI-adc59df6-48
 
>  <G-TOT>  (344)
-38.164
 
>  <RESIDUE_1>  (344)
GLY(143)A
 
>  <RESIDUE_2>  (344)
GLU(166)A
 
>  <RESIDUE_3>  (344)
GLN(189)A
 
>  <original SMILES>  (344)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccn1
 
>  <ref_mols>  (344)
x0072_0
 
>  <ref_pdb>  (344)
x1093_0
 
$$$$
DAR-DIA-23aa0b97-6
  THINK    52020    3D                        DAR-DIA-23AA0B97-6(1)
 
 28 29                        999 V2000
    6.1079   -0.1873   16.8744 N      0  0  0           1  1344
    6.2599   -0.6798   18.0133 C      0  0  0         999     2
    6.4418   -1.2694   19.3772 C      0  0  0         999     3
    5.8018   -2.4757   19.7275 C      0  0  0         999     4
    5.9240   -3.0505   20.9462 N      0  0  0           1  1335
    6.6978   -2.4287   21.8679 C      0  0  0         999     6
    7.3769   -1.2231   21.5966 C      0  0  0         999     7
    8.1851   -0.6094   22.6041 N      0  0  0         999     8
    8.8295    0.5531   22.3407 C      0  0  0         999     9
    8.7211    1.0711   21.2548 O      0  0  0           1  1621
    9.6755    1.1956   23.3954 C      0  0  0         999    11
   11.0808    0.6905   23.2907 C      0  0  0         999    12
   11.6004    0.2983   22.0463 C      0  0  0         999    13
   12.9235   -0.1752   22.0032 C      0  0  0         999    14
   13.6692   -0.2235   23.1987 C      0  0  0         999    15
   13.1706    0.1589   24.3968 N      0  0  0         999    16
   11.8923    0.6052   24.4405 C      0  0  0         999    17
    7.2539   -0.6295   20.3299 C      0  0  0         999    18
    5.2017   -2.9505   19.0086 H      0  0  0         999    19
    6.7956   -2.8606   22.8199 H      0  0  0         999    20
    8.2721   -1.0253   23.4761 H      0  0  0         999    21
    9.6682    2.2668   23.2578 H      0  0  0         999    22
    9.2787    0.9555   24.3707 H      0  0  0         999    23
   11.0184    0.3570   21.1744 H      0  0  0         999    24
   13.3493   -0.4877   21.0957 H      0  0  0         999    25
   14.6584   -0.5729   23.1572 H      0  0  0         999    26
   11.4908    0.8985   25.3653 H      0  0  0         999    27
    7.7534    0.2654   20.1012 H      0  0  0         999    28
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 19  1  0
  5  6  1  0
  6  7  2  0
  6 20  1  0
  7 18  1  0
  7  8  1  0
  8  9  1  0
  8 21  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 22  1  0
 11 23  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 24  1  0
 14 15  1  0
 14 25  1  0
 15 16  2  0
 15 26  1  0
 16 17  1  0
 17 27  1  0
 18 28  1  0
M  END
>  <Name>  (345)
DAR-DIA-23aa0b97-6
 
>  <G-TOT>  (345)
-38.121
 
>  <RESIDUE_1>  (345)
GLY(143)A
 
>  <RESIDUE_2>  (345)
SER(144)A
 
>  <RESIDUE_3>  (345)
GLU(166)A
 
>  <original SMILES>  (345)
N#Cc1cncc(NC(=O)Cc2cccnc2)c1
 
>  <ref_mols>  (345)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (345)
x1093_0
 
$$$$
DRE-WAB-eb790b7a-1
  THINK    52020    3D                        DRE-WAB-EB790B7A-1(32)
 
 42 43                        999 V2000
    5.6722   -2.6607   20.6777 C      0  0  0         999     1
    6.0564   -1.7251   19.5737 C      0  0  0         999     2
    5.4568   -1.8169   18.3054 C      0  0  0         999     3
    5.8430   -0.9051   17.3017 C      0  0  0         999     4
    6.7739    0.0570   17.4957 N      0  0  0           1  1344
    7.3597    0.1390   18.7144 C      0  0  0         999     6
    7.0265   -0.7297   19.7739 C      0  0  0         999     7
    7.6719   -0.5980   21.0431 N      0  0  0         999     8
    8.6193    0.3534   21.2258 C      0  0  0         999     9
    8.9186    1.0902   20.3164 O      0  0  0           1  1621
    9.2950    0.4914   22.5544 C      0  2  0         999    11
    8.3490    0.0407   23.6596 C      0  0  0         999    12
    9.0050    0.1489   24.9483 N      0  0  0         999    13
    7.9865   -0.3429   26.1403 S      0  0  0         999    14
    6.8314    0.5000   26.1454 O      0  0  0           1  1823
    7.5937   -1.6986   25.9104 O      0  0  0         999  1823
    8.8240   -0.2117   27.7452 C      0  0  0         999    17
   10.5267   -0.3595   22.5766 C      0  0  0         999    18
   10.4524   -1.6918   23.0195 C      0  0  0         999    19
   11.6092   -2.4924   23.0419 C      0  0  0         999    20
   12.8413   -1.9611   22.6214 C      0  0  0         999    21
   12.9167   -0.6272   22.1779 C      0  0  0         999    22
   11.7595    0.1730   22.1546 C      0  0  0         999    23
    6.2424   -2.4274   21.5646 H      0  0  0         999    24
    5.8788   -3.6766   20.3750 H      0  0  0         999    25
    4.6183   -2.5550   20.8887 H      0  0  0         999    26
    4.7335   -2.5522   18.1088 H      0  0  0         999    27
    5.3864   -0.9765   16.3590 H      0  0  0         999    28
    8.0889    0.8769   18.8763 H      0  0  0         999    29
    7.4315   -1.1895   21.7733 H      0  0  0         999    30
    9.5684    1.5242   22.7135 H      0  0  0         999    31
    8.0623   -0.9864   23.4889 H      0  0  0         999    32
    7.4675    0.6647   23.6531 H      0  0  0         999    33
    9.8233   -0.4262   24.9532 H      0  0  0         999    34
    8.1614   -0.5333   28.5351 H      0  0  0         999    35
    9.1128    0.8151   27.9157 H      0  0  0         999    36
    9.7057   -0.8355   27.7412 H      0  0  0         999    37
    9.5328   -2.0897   23.3337 H      0  0  0         999    38
   11.5525   -3.4873   23.3728 H      0  0  0         999    39
   13.7045   -2.5588   22.6383 H      0  0  0         999    40
   13.8364   -0.2295   21.8644 H      0  0  0         999    41
   11.8157    1.1675   21.8224 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 18  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 17 35  1  0
 17 36  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
 22 41  1  0
 23 42  1  0
M  END
>  <Name>  (346)
DRE-WAB-eb790b7a-1
 
>  <G-TOT>  (346)
-38.111
 
>  <RESIDUE_1>  (346)
SER(144)A
 
>  <RESIDUE_2>  (346)
GLU(166)A
 
>  <RESIDUE_3>  (346)
GLN(189)A
 
>  <original SMILES>  (346)
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (346)
x0072_0,x0107_0
 
>  <ref_pdb>  (346)
x1093_0
 
$$$$
PED-UNI-8d53fd73-1
  THINK    52020    3D                        PED-UNI-8D53FD73-1(32)
 
 42 43                        999 V2000
    5.6722   -2.6607   20.6777 C      0  0  0         999     1
    6.0564   -1.7251   19.5737 C      0  0  0         999     2
    5.4568   -1.8169   18.3054 C      0  0  0         999     3
    5.8430   -0.9051   17.3017 C      0  0  0         999     4
    6.7739    0.0570   17.4957 N      0  0  0           1  1344
    7.3597    0.1390   18.7144 C      0  0  0         999     6
    7.0265   -0.7297   19.7739 C      0  0  0         999     7
    7.6719   -0.5980   21.0431 N      0  0  0         999     8
    8.6193    0.3534   21.2258 C      0  0  0         999     9
    8.9186    1.0902   20.3164 O      0  0  0           1  1621
    9.2950    0.4914   22.5544 C      0  2  0         999    11
    8.3490    0.0407   23.6596 C      0  0  0         999    12
    9.0050    0.1489   24.9483 N      0  0  0         999    13
    7.9865   -0.3429   26.1403 S      0  0  0         999    14
    6.8314    0.5000   26.1454 O      0  0  0           1  1823
    7.5937   -1.6986   25.9104 O      0  0  0         999  1823
    8.8240   -0.2117   27.7452 C      0  0  0         999    17
   10.5267   -0.3595   22.5766 C      0  0  0         999    18
   10.4524   -1.6918   23.0195 C      0  0  0         999    19
   11.6092   -2.4924   23.0419 C      0  0  0         999    20
   12.8413   -1.9611   22.6214 C      0  0  0         999    21
   12.9167   -0.6272   22.1779 C      0  0  0         999    22
   11.7595    0.1730   22.1546 C      0  0  0         999    23
    6.2424   -2.4274   21.5646 H      0  0  0         999    24
    5.8788   -3.6766   20.3750 H      0  0  0         999    25
    4.6183   -2.5550   20.8887 H      0  0  0         999    26
    4.7335   -2.5522   18.1088 H      0  0  0         999    27
    5.3864   -0.9765   16.3590 H      0  0  0         999    28
    8.0889    0.8769   18.8763 H      0  0  0         999    29
    7.4315   -1.1895   21.7733 H      0  0  0         999    30
    9.5684    1.5242   22.7135 H      0  0  0         999    31
    8.0623   -0.9864   23.4889 H      0  0  0         999    32
    7.4675    0.6647   23.6531 H      0  0  0         999    33
    9.8233   -0.4262   24.9532 H      0  0  0         999    34
    8.1614   -0.5333   28.5351 H      0  0  0         999    35
    9.1128    0.8151   27.9157 H      0  0  0         999    36
    9.7057   -0.8355   27.7412 H      0  0  0         999    37
    9.5328   -2.0897   23.3337 H      0  0  0         999    38
   11.5525   -3.4873   23.3728 H      0  0  0         999    39
   13.7045   -2.5588   22.6383 H      0  0  0         999    40
   13.8364   -0.2295   21.8644 H      0  0  0         999    41
   11.8157    1.1675   21.8224 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 18  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 17 35  1  0
 17 36  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
 22 41  1  0
 23 42  1  0
M  END
>  <Name>  (347)
PED-UNI-8d53fd73-1
 
>  <G-TOT>  (347)
-38.111
 
>  <RESIDUE_1>  (347)
SER(144)A
 
>  <RESIDUE_2>  (347)
GLU(166)A
 
>  <RESIDUE_3>  (347)
GLN(189)A
 
>  <original SMILES>  (347)
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (347)
x0072_0,x0107_0
 
>  <ref_pdb>  (347)
x1093_0
 
$$$$
PED-UNI-5b7f1100-1
  THINK    52020    3D                        PED-UNI-5B7F1100-1(32)
 
 42 43                        999 V2000
    5.6722   -2.6607   20.6777 C      0  0  0         999     1
    6.0564   -1.7251   19.5737 C      0  0  0         999     2
    5.4568   -1.8169   18.3054 C      0  0  0         999     3
    5.8430   -0.9051   17.3017 C      0  0  0         999     4
    6.7739    0.0570   17.4957 N      0  0  0           1  1344
    7.3597    0.1390   18.7144 C      0  0  0         999     6
    7.0265   -0.7297   19.7739 C      0  0  0         999     7
    7.6719   -0.5980   21.0431 N      0  0  0         999     8
    8.6193    0.3534   21.2258 C      0  0  0         999     9
    8.9186    1.0902   20.3164 O      0  0  0           1  1621
    9.2950    0.4914   22.5544 C      0  2  0         999    11
    8.3490    0.0407   23.6596 C      0  0  0         999    12
    9.0050    0.1489   24.9483 N      0  0  0         999    13
    7.9865   -0.3429   26.1403 S      0  0  0         999    14
    6.8314    0.5000   26.1454 O      0  0  0           1  1823
    7.5937   -1.6986   25.9104 O      0  0  0         999  1823
    8.8240   -0.2117   27.7452 C      0  0  0         999    17
   10.5267   -0.3595   22.5766 C      0  0  0         999    18
   10.4524   -1.6918   23.0195 C      0  0  0         999    19
   11.6092   -2.4924   23.0419 C      0  0  0         999    20
   12.8413   -1.9611   22.6214 C      0  0  0         999    21
   12.9167   -0.6272   22.1779 C      0  0  0         999    22
   11.7595    0.1730   22.1546 C      0  0  0         999    23
    6.2424   -2.4274   21.5646 H      0  0  0         999    24
    5.8788   -3.6766   20.3750 H      0  0  0         999    25
    4.6183   -2.5550   20.8887 H      0  0  0         999    26
    4.7335   -2.5522   18.1088 H      0  0  0         999    27
    5.3864   -0.9765   16.3590 H      0  0  0         999    28
    8.0889    0.8769   18.8763 H      0  0  0         999    29
    7.4315   -1.1895   21.7733 H      0  0  0         999    30
    9.5684    1.5242   22.7135 H      0  0  0         999    31
    8.0623   -0.9864   23.4889 H      0  0  0         999    32
    7.4675    0.6647   23.6531 H      0  0  0         999    33
    9.8233   -0.4262   24.9532 H      0  0  0         999    34
    8.1614   -0.5333   28.5351 H      0  0  0         999    35
    9.1128    0.8151   27.9157 H      0  0  0         999    36
    9.7057   -0.8355   27.7412 H      0  0  0         999    37
    9.5328   -2.0897   23.3337 H      0  0  0         999    38
   11.5525   -3.4873   23.3728 H      0  0  0         999    39
   13.7045   -2.5588   22.6383 H      0  0  0         999    40
   13.8364   -0.2295   21.8644 H      0  0  0         999    41
   11.8157    1.1675   21.8224 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 18  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 17 35  1  0
 17 36  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
 22 41  1  0
 23 42  1  0
M  END
>  <Name>  (348)
PED-UNI-5b7f1100-1
 
>  <G-TOT>  (348)
-38.111
 
>  <RESIDUE_1>  (348)
SER(144)A
 
>  <RESIDUE_2>  (348)
GLU(166)A
 
>  <RESIDUE_3>  (348)
GLN(189)A
 
>  <original SMILES>  (348)
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (348)
x0072_0,x0107_0
 
>  <ref_pdb>  (348)
x1093_0
 
$$$$
SID-ELM-8b394441-17
  THINK    52020    3D                        SID-ELM-8B394441-17(1)
 
 39 40                        999 V2000
    6.9792    0.7478   17.3652 C      0  0  0         999     1
    6.2976   -0.4738   17.6617 N      0  0  0           1  1344
    6.4452   -1.0808   18.9481 C      0  0  0         999     3
    5.7796   -2.2857   19.2525 C      0  0  0         999     4
    5.8764   -2.9006   20.4537 N      0  0  0           1  1335
    6.6495   -2.3220   21.4038 C      0  0  0         999     6
    6.7822   -3.1087   22.9983 Cl     0  0  0         999     7
    7.3531   -1.1210   21.1789 C      0  0  0         999     8
    8.1593   -0.5539   22.2149 N      0  0  0         999     9
    8.8348    0.5995   21.9930 C      0  0  0         999    10
    8.7561    1.1487   20.9199 O      0  0  0           1  1621
    9.6788    1.1933   23.0775 C      0  0  0         999    12
   11.0954    0.6419   22.9842 C      0  0  0         999    13
   11.9508    1.2539   24.0858 C      0  0  0         999    14
   13.3617    0.6837   24.0271 C      0  0  0         999    15
   13.3212   -0.8271   24.2146 C      0  0  0         999    16
   12.4837   -1.4662   23.1148 C      0  0  0         999    17
   11.0613   -0.9240   23.1616 C      0  0  0         999    18
    7.2564   -0.4858   19.9302 C      0  0  0         999    19
    6.7514    1.0551   16.3552 H      0  0  0         999    20
    8.0442    0.5970   17.4625 H      0  0  0         999    21
    6.6598    1.5147   18.0553 H      0  0  0         999    22
    5.7352   -0.8908   16.9903 H      0  0  0         999    23
    5.1803   -2.7269   18.5118 H      0  0  0         999    24
    8.2225   -0.9949   23.0766 H      0  0  0         999    25
    9.7038    2.2671   22.9652 H      0  0  0         999    26
    9.2575    0.9418   24.0396 H      0  0  0         999    27
   11.5165    0.8877   22.0205 H      0  0  0         999    28
   11.9916    2.3251   23.9541 H      0  0  0         999    29
   11.5127    1.0277   25.0467 H      0  0  0         999    30
   13.9595    1.1259   24.8104 H      0  0  0         999    31
   13.8014    0.9139   23.0678 H      0  0  0         999    32
   14.3263   -1.2202   24.1735 H      0  0  0         999    33
   12.8857   -1.0572   25.1757 H      0  0  0         999    34
   12.4637   -2.5367   23.2562 H      0  0  0         999    35
   12.9218   -1.2400   22.1539 H      0  0  0         999    36
   10.4829   -1.3635   22.3624 H      0  0  0         999    37
   10.6112   -1.1706   24.1118 H      0  0  0         999    38
    7.7744    0.4067   19.7359 H      0  0  0         999    39
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  3 19  2  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  8  2  0
  6  7  1  0
  8 19  1  0
  8  9  1  0
  9 10  1  0
  9 25  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 26  1  0
 12 27  1  0
 13 14  1  0
 13 18  1  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END
>  <Name>  (349)
SID-ELM-8b394441-17
 
>  <G-TOT>  (349)
-38.091
 
>  <RESIDUE_1>  (349)
GLY(143)A
 
>  <RESIDUE_2>  (349)
SER(144)A
 
>  <RESIDUE_3>  (349)
GLU(166)A
 
>  <original SMILES>  (349)
CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (349)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (349)
x1093_0
 
$$$$
LON-WEI-adc59df6-92
  THINK    52020    3D                        LON-WEI-ADC59DF6-92(27)
 
 61 63                        999 V2000
    5.5210    0.5422   20.8707 C      0  0  0         999     1
    6.6489    1.1475   20.4847 C      0  0  0         999     2
    7.8632    1.0953   21.3587 C      0  0  0         999     3
    8.8858    1.6323   21.0046 O      0  0  0           1  1621
    7.8154    0.4458   22.5469 N      0  0  0         999     5
    8.9842    0.3946   23.3691 C      0  1  0         999     6
    9.8188    1.6756   23.1629 C      0  0  0         999     7
   11.2839    1.2526   22.9250 C      0  0  0         999     8
   11.3238   -0.2903   22.8950 C      0  0  0         999     9
   12.1222   -0.8369   24.0967 C      0  0  0         999    10
   13.0961   -1.9113   23.5685 C      0  0  0         999    11
   12.9546   -1.9526   22.0317 C      0  0  0         999    12
   12.0309   -0.7903   21.6191 C      0  0  0         999    13
    9.8680   -0.7934   22.9387 C      0  0  0         999    14
    6.6050   -0.1838   22.9754 C      0  1  0         999    15
    6.5339   -0.1723   24.4707 C      0  0  0         999    16
    7.0631    0.7236   25.0843 O      0  0  0           1  1823
    5.8811   -1.1594   25.1307 N      0  0  0         999  1309
    5.8166   -1.1430   26.5591 C      0  0  0         999    19
    5.0330   -2.3530   27.0505 C      0  0  0         999    20
    7.2280   -1.1889   27.1296 C      0  0  0         999    21
    5.1238    0.1321   27.0212 C      0  0  0         999    22
    6.5809   -1.5988   22.4873 C      0  0  0         999    23
    7.1165   -2.6287   23.2776 C      0  0  0         999    24
    7.0753   -3.9393   22.7703 C      0  0  0         999    25
    6.4918   -4.1626   21.5065 C      0  0  0         999    26
    5.9713   -3.1714   20.7471 N      0  0  0           1  1335
    6.0203   -1.9070   21.2308 C      0  0  0         999    28
    4.6693    0.5788   20.2577 H      0  0  0         999    29
    5.4869    0.0302   21.7868 H      0  0  0         999    30
    6.6830    1.6595   19.5687 H      0  0  0         999    31
    8.7052    0.2946   24.4077 H      0  0  0         999    32
    9.7598    2.2915   24.0481 H      0  0  0         999    33
    9.4495    2.2225   22.3080 H      0  0  0         999    34
   11.6231    1.6417   21.9763 H      0  0  0         999    35
   11.9105    1.6237   23.7225 H      0  0  0         999    36
   11.4434   -1.2831   24.8083 H      0  0  0         999    37
   12.6752   -0.0369   24.5663 H      0  0  0         999    38
   14.1084   -1.6424   23.8313 H      0  0  0         999    39
   12.8479   -2.8747   23.9890 H      0  0  0         999    40
   13.9249   -1.8229   21.5756 H      0  0  0         999    41
   12.5242   -2.8944   21.7248 H      0  0  0         999    42
   11.2950   -1.1459   20.9132 H      0  0  0         999    43
   12.6116    0.0073   21.1797 H      0  0  0         999    44
    9.7818   -1.5898   23.6631 H      0  0  0         999    45
    9.5674   -1.1452   21.9628 H      0  0  0         999    46
    5.7584    0.3510   22.5708 H      0  0  0         999    47
    5.4575   -1.8770   24.6342 H      0  0  0         999    48
    4.0297   -2.3302   26.6514 H      0  0  0         999    49
    4.9896   -2.3374   28.1295 H      0  0  0         999    50
    5.5275   -3.2562   26.7251 H      0  0  0         999    51
    7.7928   -0.3345   26.7870 H      0  0  0         999    52
    7.1788   -1.1764   28.2084 H      0  0  0         999    53
    7.7167   -2.0952   26.8039 H      0  0  0         999    54
    5.6727    0.9962   26.6772 H      0  0  0         999    55
    5.0773    0.1436   28.1002 H      0  0  0         999    56
    4.1217    0.1610   26.6193 H      0  0  0         999    57
    7.5351   -2.4261   24.2190 H      0  0  0         999    58
    7.4726   -4.7384   23.3235 H      0  0  0         999    59
    6.4596   -5.1450   21.1372 H      0  0  0         999    60
    5.6261   -1.1274   20.6483 H      0  0  0         999    61
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  8 36  1  0
  9 10  1  0
  9 13  1  0
  9 14  1  0
 10 11  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 39  1  0
 11 40  1  0
 12 13  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 23  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 58  1  0
 25 26  1  0
 25 59  1  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 28 61  1  0
M  END
>  <Name>  (350)
LON-WEI-adc59df6-92
 
>  <G-TOT>  (350)
-38.07
 
>  <RESIDUE_1>  (350)
GLY(143)A
 
>  <RESIDUE_2>  (350)
GLU(166)A
 
>  <RESIDUE_3>  (350)
GLN(189)A
 
>  <original SMILES>  (350)
C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (350)
x0072_0
 
>  <ref_pdb>  (350)
x1093_0
 
$$$$
GAB-REV-df64cf17-18
  THINK    52020    3D                        GAB-REV-DF64CF17-18(2)
 
 39 41                        999 V2000
    6.9811   -7.1172   21.3173 C      0  0  0         999     1
    5.9986   -6.2554   22.0995 C      0  0  0         999     2
    5.5402   -5.1802   21.2758 N      0  0  0         999     3
    6.2475   -3.9375   21.2634 C      0  0  0         999     4
    5.7936   -2.9369   20.4710 N      0  0  0           1  1335
    6.4694   -1.7648   20.4782 C      0  0  0         999     6
    7.6173   -1.5424   21.2657 C      0  0  0         999     7
    8.3161   -0.2187   21.2353 C      0  0  0         999     8
    8.8995    0.8864   21.2099 N      0  0  0           1  1621
    8.0950   -2.5842   22.0799 C      0  0  0         999    10
    7.3910   -3.7993   22.0766 C      0  0  0         999    11
    7.8307   -4.8886   22.8919 N      0  0  0         999    12
    8.9925   -4.7437   23.7132 C      0  0  0         999    13
    8.8616   -5.6085   24.9281 C      0  0  0         999    14
    9.2898   -6.9301   25.0438 C      0  0  0         999    15
    8.9709   -7.3591   26.3345 N      0  0  0           1   331
    8.3538   -6.3206   27.0371 C      0  0  0         999    17
    7.8518   -6.2283   28.3472 C      0  0  0         999    18
    7.2667   -5.0298   28.7947 C      0  0  0         999    19
    7.1828   -3.9224   27.9326 C      0  0  0         999    20
    7.6853   -4.0138   26.6207 C      0  0  0         999    21
    8.2712   -5.2121   26.1734 C      0  0  0         999    22
    7.3309   -7.9314   21.9347 H      0  0  0         999    23
    7.8222   -6.5128   21.0111 H      0  0  0         999    24
    6.4898   -7.5163   20.4425 H      0  0  0         999    25
    6.4905   -5.8537   22.9730 H      0  0  0         999    26
    5.1564   -6.8582   22.4060 H      0  0  0         999    27
    4.7496   -5.2939   20.7255 H      0  0  0         999    28
    6.1222   -0.9839   19.8683 H      0  0  0         999    29
    8.9525   -2.4575   22.6727 H      0  0  0         999    30
    7.3410   -5.7257   22.8881 H      0  0  0         999    31
    9.8667   -5.0415   23.1534 H      0  0  0         999    32
    9.0930   -3.7118   24.0153 H      0  0  0         999    33
    9.7641   -7.4979   24.2988 H      0  0  0         999    34
    9.1508   -8.2437   26.6893 H      0  0  0         999    35
    7.9140   -7.0547   28.9919 H      0  0  0         999    36
    6.8924   -4.9623   29.7733 H      0  0  0         999    37
    6.7462   -3.0281   28.2669 H      0  0  0         999    38
    7.6224   -3.1875   25.9759 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 13 33  1  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 34  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
 21 39  1  0
M  END
>  <Name>  (351)
GAB-REV-df64cf17-18
 
>  <G-TOT>  (351)
-38.064
 
>  <RESIDUE_1>  (351)
CYS(44)A
 
>  <RESIDUE_2>  (351)
GLY(143)A
 
>  <RESIDUE_3>  (351)
GLU(166)A
 
>  <original SMILES>  (351)
CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12
 
>  <ref_mols>  (351)
x0305_0
 
>  <ref_pdb>  (351)
x1093_0
 
$$$$
LON-WEI-adc59df6-89
  THINK    52020    3D                        LON-WEI-ADC59DF6-89(18)
 
 56 58                        999 V2000
   11.3491   -1.6725   21.5741 C      0  0  0         999     1
   10.1262   -1.1575   21.7380 C      0  0  0         999     2
    9.1523   -1.8208   22.6611 C      0  0  0         999     3
    9.4720   -2.8199   23.2602 O      0  0  0         999  1621
    7.9125   -1.2984   22.8239 N      0  0  0         999     5
    7.5508   -0.1091   22.1171 C      0  2  0         999     6
    8.8133    0.7586   21.8707 C      0  0  0         999     7
    8.9682    0.9208   20.4811 O      0  0  0           1  1621
    7.9155    0.3527   19.7412 C      0  0  0         999     9
    8.4240   -0.3687   18.4658 C      0  0  0         999    10
    7.7033    0.6832   17.5861 C      0  0  0         999    11
    7.1946    1.4016   18.8583 C      0  0  0         999    12
    7.0315   -0.4754   20.7147 C      0  0  0         999    13
    6.9730   -1.9319   23.6962 C      0  2  0         999    14
    7.2323   -3.4058   23.7300 C      0  0  0         999    15
    7.9962   -3.8565   24.5502 O      0  0  0         999    16
    6.6151   -4.2280   22.8475 N      0  0  0           1  1309
    6.8669   -5.6352   22.8845 C      0  0  0         999    18
    6.0570   -6.3295   21.7977 C      0  0  0         999    19
    8.3502   -5.8899   22.6506 C      0  0  0         999    20
    6.4661   -6.1866   24.2465 C      0  0  0         999    21
    7.1183   -1.3696   25.0759 C      0  0  0         999    22
    8.0097   -1.9568   25.9886 C      0  0  0         999    23
    8.1036   -1.3949   27.2739 C      0  0  0         999    24
    7.3151   -0.2681   27.5841 C      0  0  0         999    25
    6.4600    0.3008   26.7036 N      0  0  0           1  1823
    6.3612   -0.2468   25.4685 C      0  0  0         999    27
   12.0323   -1.2072   20.9267 H      0  0  0         999    28
   11.6262   -2.5423   22.0929 H      0  0  0         999    29
    9.8490   -0.2877   21.2192 H      0  0  0         999    30
    6.8061    0.4486   22.6656 H      0  0  0         999    31
    8.6830    1.7252   22.3345 H      0  0  0         999    32
    9.6827    0.2677   22.2825 H      0  0  0         999    33
    9.4956   -0.2709   18.3748 H      0  0  0         999    34
    8.0561   -1.3771   18.3469 H      0  0  0         999    35
    6.8818    0.2320   17.0496 H      0  0  0         999    36
    8.3634    1.2782   16.9722 H      0  0  0         999    37
    7.6612    2.3702   18.9606 H      0  0  0         999    38
    6.1199    1.4110   18.9651 H      0  0  0         999    39
    5.9991   -0.1743   20.6169 H      0  0  0         999    40
    7.1422   -1.5335   20.5283 H      0  0  0         999    41
    5.9704   -1.7510   23.3375 H      0  0  0         999    42
    6.0026   -3.8622   22.1904 H      0  0  0         999    43
    5.0027   -6.1551   21.9544 H      0  0  0         999    44
    6.2527   -7.3912   21.8283 H      0  0  0         999    45
    6.3449   -5.9400   20.8325 H      0  0  0         999    46
    8.9341   -5.4013   23.4166 H      0  0  0         999    47
    8.5398   -6.9527   22.6790 H      0  0  0         999    48
    8.6320   -5.5015   21.6831 H      0  0  0         999    49
    7.0356   -5.6997   25.0243 H      0  0  0         999    50
    6.6583   -7.2489   24.2735 H      0  0  0         999    51
    5.4132   -6.0088   24.4090 H      0  0  0         999    52
    8.5885   -2.7905   25.7193 H      0  0  0         999    53
    8.7502   -1.8074   27.9908 H      0  0  0         999    54
    7.3952    0.1493   28.5441 H      0  0  0         999    55
    5.6962    0.1808   24.7776 H      0  0  0         999    56
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
  9 13  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 22  1  0
 14 42  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 53  1  0
 24 25  1  0
 24 54  1  0
 25 26  2  0
 25 55  1  0
 26 27  1  0
 27 56  1  0
M  END
>  <Name>  (352)
LON-WEI-adc59df6-89
 
>  <G-TOT>  (352)
-38.062
 
>  <RESIDUE_1>  (352)
ASN(142)A
 
>  <RESIDUE_2>  (352)
GLU(166)A
 
>  <RESIDUE_3>  (352)
GLN(189)A
 
>  <original SMILES>  (352)
C=CC(=O)N(C1COC2(CCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (352)
x0072_0
 
>  <ref_pdb>  (352)
x1093_0
 
$$$$
BAR-COM-4e090d3a-22
  THINK    52020    3D                        BAR-COM-4E090D3A-22(41)
 
 38 40                        999 V2000
    7.2717   -7.1125   21.7994 C      0  0  0         999     1
    7.8706   -6.0445   21.1058 O      0  0  0           1   312
    7.8394   -4.9263   21.9594 C      0  0  0         999     3
    7.2915   -5.0613   23.1909 N      0  0  0         999     4
    7.2787   -3.9772   24.0020 C      0  0  0         999     5
    6.7124   -4.1441   25.2777 C      0  0  0         999     6
    6.6676   -3.0622   26.1761 C      0  0  0         999     7
    7.1888   -1.8121   25.7991 C      0  0  0         999     8
    7.7561   -1.6437   24.5215 C      0  0  0         999     9
    7.8018   -2.7259   23.6235 C      0  0  0         999    10
    8.3605   -2.5824   22.3411 C      0  0  0         999    11
    8.3794   -3.7074   21.5006 C      0  0  0         999    12
    8.9182   -1.2701   21.8858 C      0  0  0         999    13
    8.7714   -1.1525   20.4683 N      0  0  0         999    14
    8.6114    0.0730   19.9130 C      0  0  0         999    15
    8.5940    1.0563   20.6148 O      0  0  0           1  1621
    8.4562    0.2086   18.4303 C      0  0  0         999    17
    7.0057    0.1344   18.0670 C      0  0  0         999    18
    6.0751   -0.5599   18.7397 N      0  0  0         999    19
    4.8646   -0.3670   18.0780 C      0  0  0         999    20
    5.0515    0.4636   16.9740 C      0  0  0         999    21
    6.4165    0.7765   16.9760 N      0  0  0           1  1344
    7.2710   -7.9988   21.1827 H      0  0  0         999    23
    6.2546   -6.8504   22.0510 H      0  0  0         999    24
    7.8261   -7.3067   22.7058 H      0  0  0         999    25
    6.3227   -5.0773   25.5607 H      0  0  0         999    26
    6.2441   -3.1884   27.1290 H      0  0  0         999    27
    7.1550   -1.0049   26.4695 H      0  0  0         999    28
    8.1447   -0.7102   24.2389 H      0  0  0         999    29
    8.7928   -3.6413   20.5378 H      0  0  0         999    30
    8.3842   -0.4659   22.3697 H      0  0  0         999    31
    9.9654   -1.2145   22.1454 H      0  0  0         999    32
    8.7856   -1.9448   19.9084 H      0  0  0         999    33
    8.9902   -0.5912   17.9389 H      0  0  0         999    34
    8.8584    1.1590   18.1116 H      0  0  0         999    35
    6.2184   -1.0948   19.5361 H      0  0  0         999    36
    3.9467   -0.7854   18.3682 H      0  0  0         999    37
    4.3250    0.7853   16.2878 H      0  0  0         999    38
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  3 12  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8  9  2  0
  8 28  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 12 30  1  0
 13 14  1  0
 13 31  1  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 18 22  2  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
M  END
>  <Name>  (353)
BAR-COM-4e090d3a-22
 
>  <G-TOT>  (353)
-38.034
 
>  <RESIDUE_1>  (353)
HIS(41)A
 
>  <RESIDUE_2>  (353)
SER(144)A
 
>  <RESIDUE_3>  (353)
GLU(166)A
 
>  <original SMILES>  (353)
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1
 
>  <ref_mols>  (353)
x0434_0
 
>  <ref_pdb>  (353)
x1093_0
 
$$$$
NIM-UNI-310206f0-71
  THINK    52020    3D                        NIM-UNI-310206F0-71(3)
 
 38 40                        999 V2000
    6.1640    0.1245   16.4478 O      0  0  0           1  1344
    5.7463    0.8138   17.3477 C      0  0  0         999     2
    5.7638    0.3499   18.6207 N      0  0  0         999     3
    6.2802   -0.9850   18.9574 C      0  0  0         999     4
    7.3126   -0.9240   20.1041 C      0  0  0         999     5
    6.8154   -0.0988   21.2121 N      0  0  0         999  1621
    7.9972    0.0344   22.3458 S      0  0  0         999     7
    9.1504    0.6353   21.7507 O      0  0  0           1  1621
    7.5362    0.8447   23.4304 O      0  0  0         999     9
    8.4379   -1.6164   22.9586 C      0  0  0         999    10
    7.6993   -2.3602   24.2701 S      0  0  0         999    11
    8.6415   -3.7456   24.1520 C      0  0  0         999    12
    9.5370   -3.6695   23.1119 C      0  0  0         999    13
    9.4168   -2.4075   22.4043 C      0  0  0         999    14
    8.5205   -4.9223   25.0694 C      0  0  0         999    15
    9.2795   -6.1445   25.0275 C      0  0  0         999    16
    8.8876   -6.9749   26.0238 N      0  0  0           1   331
    7.9149   -6.3350   26.6752 N      0  0  0         999    18
    7.6481   -5.0689   26.1476 C      0  0  0         999    19
    6.3530    1.2461   20.8494 C      0  0  0         999    20
    5.2672    1.1509   19.7501 C      0  0  0         999    21
    5.2097    2.1807   17.0568 C      0  0  0         999    22
    3.9541    2.5992   18.2518 Cl     0  0  0         999    23
    6.7446   -1.4173   18.0834 H      0  0  0         999    24
    5.4556   -1.6125   19.2621 H      0  0  0         999    25
    7.5065   -1.9241   20.4632 H      0  0  0         999    26
    8.2319   -0.4978   19.7302 H      0  0  0         999    27
   10.2202   -4.4265   22.8615 H      0  0  0         999    28
   10.0016   -2.1342   21.5760 H      0  0  0         999    29
   10.0297   -6.3615   24.3254 H      0  0  0         999    30
    9.2421   -7.8555   26.2229 H      0  0  0         999    31
    6.9398   -4.3738   26.4908 H      0  0  0         999    32
    5.9382    1.7296   21.7216 H      0  0  0         999    33
    7.1870    1.8250   20.4809 H      0  0  0         999    34
    5.0201    2.1436   19.4036 H      0  0  0         999    35
    4.3833    0.6839   20.1591 H      0  0  0         999    36
    6.0128    2.9008   17.1132 H      0  0  0         999    37
    4.7819    2.1958   16.0652 H      0  0  0         999    38
  1  2  2  0
  2 22  1  0
  2  3  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  4 24  1  0
  4 25  1  0
  5  6  1  0
  5 26  1  0
  5 27  1  0
  6 20  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 28  1  0
 14 29  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 30  1  0
 17 18  1  0
 17 31  1  0
 18 19  2  0
 19 32  1  0
 20 21  1  0
 20 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
M  END
>  <Name>  (354)
NIM-UNI-310206f0-71
 
>  <G-TOT>  (354)
-37.992
 
>  <RESIDUE_1>  (354)
CYS(44)A
 
>  <RESIDUE_2>  (354)
SER(144)A
 
>  <RESIDUE_3>  (354)
GLU(166)A
 
>  <original SMILES>  (354)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cn[nH]c3)s2)CC1
 
>  <ref_mols>  (354)
x0770_0
 
>  <ref_pdb>  (354)
x1093_0
 
$$$$
LON-WEI-b8d98729-15
  THINK    52020    3D                        LON-WEI-B8D98729-15(10)
 
 60 62                        999 V2000
    7.3178    0.2923   18.8222 C      0  0  0         999     1
    7.2019   -0.6387   19.7743 C      0  0  0         999     2
    7.8299   -0.4203   21.1152 C      0  0  0         999     3
    8.4413    0.5976   21.3378 O      0  0  0           1  1621
    7.7132   -1.3643   22.0801 N      0  0  0         999     5
    6.9893   -2.5685   21.8133 C      0  0  0         999     6
    6.3754   -2.8795   20.6503 N      0  0  0           1  1335
    5.8173   -4.0491   20.7634 O      0  0  0         999     8
    6.0380   -4.5681   22.0143 C      0  0  0         999     9
    6.7899   -3.6597   22.7437 C      0  0  0         999    10
    5.5478   -5.8933   22.5088 C      0  0  0         999    11
    4.7622   -6.5802   21.4003 C      0  0  0         999    12
    6.7384   -6.7604   22.8980 C      0  0  0         999    13
    4.6487   -5.6866   23.7205 C      0  0  0         999    14
    8.3120   -1.1572   23.3619 C      0  2  0         999    15
    9.5257   -0.2930   23.2169 C      0  0  0         999    16
    9.4126    0.9073   23.2896 O      0  0  0         999    17
   10.7412   -0.8528   23.0061 N      0  0  0         999    18
   11.8970   -0.0220   22.8684 C      0  0  0         999    19
   13.1589   -0.6036   22.6540 C      0  0  0         999    20
   14.2964    0.2126   22.5202 C      0  0  0         999    21
   14.1733    1.6103   22.6000 C      0  0  0         999    22
   12.9103    2.1935   22.8151 C      0  0  0         999    23
   12.7780    3.6818   22.9018 C      0  0  0         999    24
   14.0575    4.2780   23.4731 C      0  0  0         999    25
   11.7723    1.3779   22.9485 C      0  0  0         999    26
    7.3280   -0.4845   24.2675 C      0  0  0         999    27
    5.9508   -0.7064   24.1050 C      0  0  0         999    28
    5.0685   -0.0453   24.9770 C      0  0  0         999    29
    5.6000    0.7944   25.9764 C      0  0  0         999    30
    6.9269    1.0048   26.1372 N      0  0  0           1  1823
    7.7767    0.3759   25.2896 C      0  0  0         999    32
    6.8773    0.1383   17.8811 H      0  0  0         999    33
    7.8490    1.1768   19.0145 H      0  0  0         999    34
    6.6706   -1.5236   19.5818 H      0  0  0         999    35
    7.1327   -3.7435   23.7327 H      0  0  0         999    36
    4.4020   -7.5394   21.7425 H      0  0  0         999    37
    5.4027   -6.7237   20.5429 H      0  0  0         999    38
    3.9223   -5.9616   21.1203 H      0  0  0         999    39
    6.3949   -7.7197   23.2562 H      0  0  0         999    40
    7.3720   -6.9061   22.0359 H      0  0  0         999    41
    7.3012   -6.2675   23.6771 H      0  0  0         999    42
    4.2920   -6.6393   24.0824 H      0  0  0         999    43
    3.8064   -5.0715   23.4400 H      0  0  0         999    44
    5.2082   -5.1934   24.5011 H      0  0  0         999    45
    8.5967   -2.1097   23.7843 H      0  0  0         999    46
   10.8275   -1.8172   22.9484 H      0  0  0         999    47
   13.2517   -1.6476   22.5940 H      0  0  0         999    48
   15.2383   -0.2225   22.3599 H      0  0  0         999    49
   15.0229    2.2191   22.5003 H      0  0  0         999    50
   11.9477    3.9313   23.5457 H      0  0  0         999    51
   12.6020    4.0851   21.9156 H      0  0  0         999    52
   13.9677    5.3516   23.5377 H      0  0  0         999    53
   14.2322    3.8731   24.4584 H      0  0  0         999    54
   14.8880    4.0257   22.8302 H      0  0  0         999    55
   10.8301    1.8130   23.1069 H      0  0  0         999    56
    5.5908   -1.3466   23.3549 H      0  0  0         999    57
    4.0304   -0.1751   24.8857 H      0  0  0         999    58
    4.9346    1.2807   26.6272 H      0  0  0         999    59
    8.8089    0.5361   25.3987 H      0  0  0         999    60
  1  2  2  0
  1 33  1  0
  1 34  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 36  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 27  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 26  2  0
 20 21  2  0
 20 48  1  0
 21 22  1  0
 21 49  1  0
 22 23  2  0
 22 50  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 29 58  1  0
 30 31  2  0
 30 59  1  0
 31 32  1  0
 32 60  1  0
M  END
>  <Name>  (355)
LON-WEI-b8d98729-15
 
>  <G-TOT>  (355)
-37.987
 
>  <RESIDUE_1>  (355)
GLY(143)A
 
>  <RESIDUE_2>  (355)
GLU(166)A
 
>  <RESIDUE_3>  (355)
GLN(189)A
 
>  <original SMILES>  (355)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1
 
>  <ref_mols>  (355)
x0072_0
 
>  <ref_pdb>  (355)
x1093_0
 
$$$$
JOR-UNI-61e7b1d5-7
  THINK    52020    3D                        JOR-UNI-61E7B1D5-7(1)
 
 39 40                        999 V2000
   14.3044   -2.9177   19.7064 N      0  0  0           1   309
   13.7284   -2.4020   20.6885 C      0  0  0         999     2
   13.0384   -1.7840   21.8645 C      0  0  0         999     3
   13.6631   -1.7794   23.1241 C      0  0  0         999     4
   13.0146   -1.1998   24.2299 C      0  0  0         999     5
   11.7412   -0.6241   24.0770 C      0  0  0         999     6
   11.1148   -0.6283   22.8162 C      0  0  0         999     7
    9.8193   -0.0439   22.6597 N      0  0  0         999     8
    9.1598    0.5446   23.7839 C      0  0  0         999     9
    8.2581    1.6782   23.3133 C      0  0  0         999    10
    9.0720    2.7253   22.6191 C      0  0  0         999    11
   10.1121    2.3940   22.0101 N      0  0  0           1  1624
    8.6838    4.0230   22.6502 N      0  0  0         999    13
    9.2166   -0.0476   21.4461 C      0  0  0         999    14
    9.7717   -0.5440   20.4952 O      0  0  0         999    15
    7.9889    0.5071   21.3003 N      0  0  0         999    16
    7.3507    0.5043   20.0208 C      0  0  0         999    17
    6.0787    1.0773   19.8595 C      0  0  0         999    18
    5.4961    1.0415   18.5806 C      0  0  0         999    19
    6.2132    0.4483   17.5219 C      0  0  0         999    20
    7.4405   -0.0993   17.6756 N      0  0  0           1  1344
    7.9978   -0.0745   18.9099 C      0  0  0         999    22
   11.7638   -1.2070   21.7102 C      0  0  0         999    23
   14.6142   -2.2089   23.2397 H      0  0  0         999    24
   13.4821   -1.1968   25.1702 H      0  0  0         999    25
   11.2576   -0.1917   24.9024 H      0  0  0         999    26
    9.8983    0.9343   24.4692 H      0  0  0         999    27
    8.5645   -0.2046   24.2846 H      0  0  0         999    28
    7.5187    1.2874   22.6295 H      0  0  0         999    29
    7.7607    2.1173   24.1652 H      0  0  0         999    30
   10.6445    3.0671   21.5581 H      0  0  0         999    31
    9.2137    4.6989   22.1993 H      0  0  0         999    32
    7.8760    4.2765   23.1239 H      0  0  0         999    33
    7.5431    0.9057   22.0639 H      0  0  0         999    34
    5.5782    1.5191   20.6697 H      0  0  0         999    35
    4.5428    1.4497   18.4170 H      0  0  0         999    36
    5.7737    0.4307   16.5683 H      0  0  0         999    37
    8.9471   -0.5022   19.0445 H      0  0  0         999    38
   11.2970   -1.2087   20.7695 H      0  0  0         999    39
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  6  7  2  0
  6 26  1  0
  7 23  1  0
  7  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
  9 27  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  2  0
 11 13  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 34  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 22 38  1  0
 23 39  1  0
M  END
>  <Name>  (356)
JOR-UNI-61e7b1d5-7
 
>  <G-TOT>  (356)
-37.986
 
>  <RESIDUE_1>  (356)
HIS(41)A
 
>  <RESIDUE_2>  (356)
SER(144)A
 
>  <RESIDUE_3>  (356)
GLU(166)A
 
>  <original SMILES>  (356)
N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (356)
x0305_0,x0434_0
 
>  <ref_pdb>  (356)
x1093_0
 
$$$$
TAM-UNI-c140e31a-18
  THINK    52020    3D                        TAM-UNI-C140E31A-18(1)
 
 47 50                        999 V2000
    8.6652   -6.8513   25.9711 N      0  0  0           1   331
    8.2245   -5.6716   27.0267 S      0  0  0         999     2
    7.0637   -6.0965   27.7458 O      0  0  0         999     3
    9.2941   -5.4144   27.9406 O      0  0  0         999     4
    7.8298   -4.1615   26.1003 C      0  0  0         999     5
    6.8780   -3.2566   26.6026 C      0  0  0         999     6
    6.5713   -2.0860   25.8846 C      0  0  0         999     7
    7.2162   -1.8194   24.6640 C      0  0  0         999     8
    6.9629   -0.4619   24.0633 N      0  0  0         999     9
    6.9268    0.6883   24.7790 C      0  0  0         999    10
    7.1053    0.6633   25.9735 O      0  0  0           1  1823
    6.6651    1.9900   24.0874 C      0  0  0         999    12
    7.9617    2.5976   23.6502 C      0  0  0         999    13
    9.1158    1.9000   23.2957 C      0  0  0         999    14
   10.0872    2.8465   22.9597 N      0  0  0           1  1624
    9.5565    4.1330   23.0907 C      0  0  0         999    16
   10.1471    5.3297   22.8675 N      0  0  0         999    17
    9.4149    6.4496   23.0787 C      0  0  0         999    18
    8.0727    6.4061   23.5090 C      0  0  0         999    19
    7.4583    5.1637   23.7355 C      0  0  0         999    20
    8.2222    4.0018   23.5267 C      0  0  0         999    21
    6.7556   -0.5329   22.5817 C      0  0  0         999    22
    8.0464   -0.3488   21.8505 C      0  0  0         999    23
    9.1561   -1.1280   22.5015 C      0  0  0         999    24
    8.7039   -2.5502   22.8108 C      0  0  0         999    25
    8.1227   -2.6802   24.1852 C      0  0  0         999    26
    8.4768   -3.8949   24.8789 C      0  0  0         999    27
    8.8858   -7.6902   26.4686 H      0  0  0         999    28
    7.9109   -7.0291   25.3389 H      0  0  0         999    29
    6.3956   -3.4547   27.5141 H      0  0  0         999    30
    5.8600   -1.4111   26.2607 H      0  0  0         999    31
    6.1648    2.6633   24.7676 H      0  0  0         999    32
    6.0387    1.8192   23.2244 H      0  0  0         999    33
    9.2332    0.8565   23.2834 H      0  0  0         999    34
   10.9925    2.6418   22.6784 H      0  0  0         999    35
    9.8634    7.3850   22.9161 H      0  0  0         999    36
    7.5364    7.2964   23.6589 H      0  0  0         999    37
    6.4586    5.1041   24.0511 H      0  0  0         999    38
    6.0623    0.2388   22.2813 H      0  0  0         999    39
    6.3412   -1.4977   22.3291 H      0  0  0         999    40
    7.9282   -0.6819   20.8298 H      0  0  0         999    41
    8.3051    0.6998   21.8510 H      0  0  0         999    42
   10.0073   -1.1603   21.8373 H      0  0  0         999    43
    9.4418   -0.6384   23.4210 H      0  0  0         999    44
    9.5473   -3.2184   22.7183 H      0  0  0         999    45
    7.9534   -2.8389   22.0895 H      0  0  0         999    46
    9.1919   -4.5562   24.4864 H      0  0  0         999    47
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 26  2  0
  8  9  1  0
  9 10  1  0
  9 22  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 21  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 24 44  1  0
 25 26  1  0
 25 45  1  0
 25 46  1  0
 26 27  1  0
 27 47  1  0
M  END
>  <Name>  (357)
TAM-UNI-c140e31a-18
 
>  <G-TOT>  (357)
-37.977
 
>  <RESIDUE_1>  (357)
CYS(44)A
 
>  <RESIDUE_2>  (357)
GLU(166)A
 
>  <RESIDUE_3>  (357)
GLN(189)A
 
>  <original SMILES>  (357)
NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12
 
>  <ref_mols>  (357)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (357)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-5
  THINK    52020    3D                        CHR-SOS-70E4C98A-5(16)
 
 48 50                        999 V2000
    4.9528   -1.6137   18.9780 C      0  0  0         999     1
    6.3091   -0.4420   18.6901 S      0  0  0         999     2
    7.5473   -1.0621   19.0473 O      0  0  0         999     3
    6.3369   -0.0612   17.3119 O      0  0  0           1  1344
    6.0577    1.0249   19.7285 C      0  0  0         999     5
    4.7551    1.4341   20.0645 C      0  0  0         999     6
    4.5598    2.5715   20.8687 C      0  0  0         999     7
    5.6664    3.3009   21.3377 C      0  0  0         999     8
    5.4705    4.4386   22.1418 O      0  0  0           3  1628
    6.7451    4.9430   22.4588 C      0  0  0         999    10
    7.7558    3.8062   22.5355 C      0  0  0         999    11
    9.1202    4.3524   22.8199 C      0  0  0         999    12
    9.2325    5.3770   23.4504 O      0  0  0         999    13
   10.2218    3.7020   22.3731 N      0  0  0           1  1822
   11.5228    4.2284   22.6474 C      0  0  0         999    15
   11.6644    5.4176   23.3806 C      0  0  0         999    16
   12.9648    5.8965   23.6171 C      0  0  0         999    17
   14.0620    5.1614   23.1229 C      0  0  0         999    18
   13.9261    4.0131   22.4207 N      0  0  0         999    19
   12.6729    3.5569   22.1836 C      0  0  0         999    20
    6.6843    5.6938   23.8054 C      0  0  0         999    21
    7.3788    7.0598   23.6176 C      0  0  0         999    22
    7.7807    7.1770   22.1316 C      0  0  0         999    23
    7.1774    5.9676   21.3904 C      0  0  0         999    24
    6.9712    2.8921   21.0014 C      0  0  0         999    25
    7.1666    1.7541   20.1981 C      0  0  0         999    26
    5.0884   -2.4931   18.3659 H      0  0  0         999    27
    4.9419   -1.9004   20.0193 H      0  0  0         999    28
    4.0134   -1.1436   18.7260 H      0  0  0         999    29
    3.9273    0.8901   19.7154 H      0  0  0         999    30
    3.5862    2.8759   21.1192 H      0  0  0         999    31
    7.4706    3.1260   23.3247 H      0  0  0         999    32
    7.7709    3.2763   21.5941 H      0  0  0         999    33
   10.1278    2.8793   21.8675 H      0  0  0         999    34
   10.8241    5.9338   23.7417 H      0  0  0         999    35
   13.1168    6.7866   24.1528 H      0  0  0         999    36
   15.0302    5.5230   23.3086 H      0  0  0         999    37
   12.5534    2.6704   21.6336 H      0  0  0         999    38
    7.2059    5.1245   24.5605 H      0  0  0         999    39
    5.6556    5.8409   24.0998 H      0  0  0         999    40
    6.6906    7.8530   23.8702 H      0  0  0         999    41
    8.2567    7.1183   24.2439 H      0  0  0         999    42
    7.3790    8.0908   21.7194 H      0  0  0         999    43
    8.8565    7.1702   22.0371 H      0  0  0         999    44
    7.9254    5.5270   20.7477 H      0  0  0         999    45
    6.3230    6.2781   20.8073 H      0  0  0         999    46
    7.7986    3.4367   21.3504 H      0  0  0         999    47
    8.1399    1.4483   19.9489 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 25  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 10 24  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 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
 21 40  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
 24 45  1  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 26 48  1  0
M  END
>  <Name>  (358)
CHR-SOS-70e4c98a-5
 
>  <G-TOT>  (358)
-37.952
 
>  <RESIDUE_1>  (358)
SER(144)A
 
>  <RESIDUE_2>  (358)
GLU(166)A
 
>  <RESIDUE_3>  (358)
GLN(189)A
 
>  <original SMILES>  (358)
CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1
 
>  <ref_mols>  (358)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (358)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-5
  THINK    52020    3D                        CHR-SOS-70E4C98A-5(16)
 
 48 50                        999 V2000
    4.9528   -1.6137   18.9780 C      0  0  0         999     1
    6.3091   -0.4420   18.6901 S      0  0  0         999     2
    7.5473   -1.0621   19.0473 O      0  0  0         999     3
    6.3369   -0.0612   17.3119 O      0  0  0           1  1344
    6.0577    1.0249   19.7285 C      0  0  0         999     5
    4.7551    1.4341   20.0645 C      0  0  0         999     6
    4.5598    2.5715   20.8687 C      0  0  0         999     7
    5.6664    3.3009   21.3377 C      0  0  0         999     8
    5.4705    4.4386   22.1418 O      0  0  0           3  1628
    6.7451    4.9430   22.4588 C      0  0  0         999    10
    7.7558    3.8062   22.5355 C      0  0  0         999    11
    9.1202    4.3524   22.8199 C      0  0  0         999    12
    9.2325    5.3770   23.4504 O      0  0  0         999    13
   10.2218    3.7020   22.3731 N      0  0  0           1  1822
   11.5228    4.2284   22.6474 C      0  0  0         999    15
   11.6644    5.4176   23.3806 C      0  0  0         999    16
   12.9648    5.8965   23.6171 C      0  0  0         999    17
   14.0620    5.1614   23.1229 C      0  0  0         999    18
   13.9261    4.0131   22.4207 N      0  0  0         999    19
   12.6729    3.5569   22.1836 C      0  0  0         999    20
    6.6843    5.6938   23.8054 C      0  0  0         999    21
    7.3788    7.0598   23.6176 C      0  0  0         999    22
    7.7807    7.1770   22.1316 C      0  0  0         999    23
    7.1774    5.9676   21.3904 C      0  0  0         999    24
    6.9712    2.8921   21.0014 C      0  0  0         999    25
    7.1666    1.7541   20.1981 C      0  0  0         999    26
    5.0884   -2.4931   18.3659 H      0  0  0         999    27
    4.9419   -1.9004   20.0193 H      0  0  0         999    28
    4.0134   -1.1436   18.7260 H      0  0  0         999    29
    3.9273    0.8901   19.7154 H      0  0  0         999    30
    3.5862    2.8759   21.1192 H      0  0  0         999    31
    7.4706    3.1260   23.3247 H      0  0  0         999    32
    7.7709    3.2763   21.5941 H      0  0  0         999    33
   10.1278    2.8793   21.8675 H      0  0  0         999    34
   10.8241    5.9338   23.7417 H      0  0  0         999    35
   13.1168    6.7866   24.1528 H      0  0  0         999    36
   15.0302    5.5230   23.3086 H      0  0  0         999    37
   12.5534    2.6704   21.6336 H      0  0  0         999    38
    7.2059    5.1245   24.5605 H      0  0  0         999    39
    5.6556    5.8409   24.0998 H      0  0  0         999    40
    6.6906    7.8530   23.8702 H      0  0  0         999    41
    8.2567    7.1183   24.2439 H      0  0  0         999    42
    7.3790    8.0908   21.7194 H      0  0  0         999    43
    8.8565    7.1702   22.0371 H      0  0  0         999    44
    7.9254    5.5270   20.7477 H      0  0  0         999    45
    6.3230    6.2781   20.8073 H      0  0  0         999    46
    7.7986    3.4367   21.3504 H      0  0  0         999    47
    8.1399    1.4483   19.9489 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 25  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 10 24  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 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
 21 40  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
 24 45  1  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 26 48  1  0
M  END
>  <Name>  (359)
CHR-SOS-70e4c98a-5
 
>  <G-TOT>  (359)
-37.952
 
>  <RESIDUE_1>  (359)
SER(144)A
 
>  <RESIDUE_2>  (359)
GLU(166)A
 
>  <RESIDUE_3>  (359)
GLN(189)A
 
>  <original SMILES>  (359)
CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1
 
>  <ref_mols>  (359)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (359)
x1093_0
 
$$$$
WAR-XCH-e55cba98-9
  THINK    52020    3D                        WAR-XCH-E55CBA98-9(3)
 
 45 47                        999 V2000
    6.1057   -0.2995   17.3294 C      0  0  0         999     1
    6.1005   -1.2034   18.5227 C      0  0  0         999     2
    5.3214   -2.3736   18.5414 C      0  0  0         999     3
    5.3595   -3.1993   19.6834 C      0  0  0         999     4
    6.1079   -2.9176   20.7746 N      0  0  0           1  1335
    6.8505   -1.7847   20.7613 C      0  0  0         999     6
    6.8736   -0.9079   19.6573 C      0  0  0         999     7
    7.6785    0.2735   19.6926 N      0  0  0         999     8
    8.4176    0.5571   20.7923 C      0  0  0         999     9
    9.0994    1.5538   20.8214 O      0  0  0           1  1621
    8.3919   -0.2775   21.8595 N      0  0  0         999    11
    9.1662    0.0254   23.0229 C      0  0  0         999    12
    8.3548    0.8635   23.9611 C      0  0  0         999    13
    8.3762    2.2639   23.8576 C      0  0  0         999    14
    7.6009    3.0048   24.7668 C      0  0  0         999    15
    6.8323    2.3155   25.7267 C      0  0  0         999    16
    6.8075    0.9663   25.8236 N      0  0  0           1  1823
    7.5627    0.2523   24.9546 C      0  0  0         999    18
    9.5691   -1.2702   23.7148 C      0  0  0         999    19
   10.4257   -0.9638   24.9362 C      0  0  0         999    20
   11.6840   -0.2161   24.5156 C      0  0  0         999    21
   11.3088    1.0931   23.8343 C      0  0  0         999    22
   10.4636    0.8136   22.5985 C      0  0  0         999    23
    6.7627    0.5379   17.5124 H      0  0  0         999    24
    5.1044    0.0627   17.1494 H      0  0  0         999    25
    6.4518   -0.8465   16.4648 H      0  0  0         999    26
    4.7212   -2.6283   17.7184 H      0  0  0         999    27
    4.7793   -4.0744   19.6873 H      0  0  0         999    28
    7.4306   -1.5508   21.6047 H      0  0  0         999    29
    7.6955    0.8718   18.9293 H      0  0  0         999    30
    7.8482   -1.0805   21.8344 H      0  0  0         999    31
    8.9539    2.7431   23.1233 H      0  0  0         999    32
    7.5945    4.0542   24.7314 H      0  0  0         999    33
    6.2514    2.8758   26.3983 H      0  0  0         999    34
    7.5579   -0.7954   25.0235 H      0  0  0         999    35
    8.6815   -1.8020   24.0241 H      0  0  0         999    36
   10.1325   -1.8833   23.0269 H      0  0  0         999    37
   10.7035   -1.8887   25.4199 H      0  0  0         999    38
    9.8607   -0.3545   25.6261 H      0  0  0         999    39
   12.2845   -0.0062   25.3885 H      0  0  0         999    40
   12.2513   -0.8273   23.8293 H      0  0  0         999    41
   12.2079    1.6157   23.5426 H      0  0  0         999    42
   10.7454    1.7063   24.5222 H      0  0  0         999    43
   10.1813    1.7485   22.1374 H      0  0  0         999    44
   11.0332    0.2218   21.8971 H      0  0  0         999    45
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 19  1  0
 12 23  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 16 17  2  0
 16 34  1  0
 17 18  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END
>  <Name>  (360)
WAR-XCH-e55cba98-9
 
>  <G-TOT>  (360)
-37.922
 
>  <RESIDUE_1>  (360)
GLY(143)A
 
>  <RESIDUE_2>  (360)
GLU(166)A
 
>  <RESIDUE_3>  (360)
GLN(189)A
 
>  <original SMILES>  (360)
Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1
 
>  <ref_mols>  (360)
x0678_0,x0946_0
 
>  <ref_pdb>  (360)
x1093_0
 
$$$$
IAN-BAS-daf5a467-1
  THINK    52020    3D                        IAN-BAS-DAF5A467-1(1)
 
 34 34                        999 V2000
    6.0192    0.9788   16.6332 C      0  0  0         999     1
    6.6356   -0.0581   17.3575 O      0  0  0           1  1344
    5.6147   -0.8328   17.9384 C      0  0  0         999     3
    6.1058   -1.4326   19.2191 C      0  0  0         999     4
    5.6058   -2.6719   19.6680 C      0  0  0         999     5
    6.0072   -3.2575   20.8196 N      0  0  0           1  1335
    6.9315   -2.6137   21.5720 C      0  0  0         999     7
    7.4864   -1.3743   21.1922 C      0  0  0         999     8
    8.4628   -0.7382   22.0209 N      0  0  0         999     9
    8.9921    0.4533   21.6518 C      0  0  0         999    10
    8.6391    0.9781   20.6226 O      0  0  0           1  1621
   10.0142    1.1193   22.5194 C      0  0  0         999    12
   10.4456    2.4350   21.8853 C      0  0  0         999    13
    9.4122    1.3925   23.8914 C      0  0  0         999    14
   11.2247    0.2072   22.6689 C      0  0  0         999    15
    7.0733   -0.7692   19.9941 C      0  0  0         999    16
    6.7698    1.6010   16.1685 H      0  0  0         999    17
    5.4221    1.5785   17.3041 H      0  0  0         999    18
    5.3835    0.5542   15.8704 H      0  0  0         999    19
    4.7594   -0.2052   18.1410 H      0  0  0         999    20
    5.3296   -1.6212   17.2577 H      0  0  0         999    21
    4.8878   -3.1638   19.0806 H      0  0  0         999    22
    7.2465   -3.0540   22.4716 H      0  0  0         999    23
    8.7462   -1.1596   22.8474 H      0  0  0         999    24
   11.1834    2.9203   22.5070 H      0  0  0         999    25
    9.5861    3.0804   21.7794 H      0  0  0         999    26
   10.8699    2.2410   20.9112 H      0  0  0         999    27
   10.1421    1.8733   24.5259 H      0  0  0         999    28
    8.5521    2.0365   23.7833 H      0  0  0         999    29
    9.1066    0.4592   24.3407 H      0  0  0         999    30
   11.9682    0.6796   23.2938 H      0  0  0         999    31
   11.6478    0.0110   21.6948 H      0  0  0         999    32
   10.9174   -0.7247   23.1201 H      0  0  0         999    33
    7.4748    0.1509   19.6864 H      0  0  0         999    34
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  3 21  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  5 22  1  0
  6  7  1  0
  7  8  2  0
  7 23  1  0
  8 16  1  0
  8  9  1  0
  9 10  1  0
  9 24  1  0
 10 12  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END
>  <Name>  (361)
IAN-BAS-daf5a467-1
 
>  <G-TOT>  (361)
-37.918
 
>  <RESIDUE_1>  (361)
GLY(143)A
 
>  <RESIDUE_2>  (361)
SER(144)A
 
>  <RESIDUE_3>  (361)
GLU(166)A
 
>  <original SMILES>  (361)
COCc1cncc(NC(=O)C(C)(C)C)c1
 
>  <ref_mols>  (361)
x0434_0
 
>  <ref_pdb>  (361)
x1093_0
 
$$$$
PET-SGC-c429dc17-1
  THINK    52020    3D                        PET-SGC-C429DC17-1(15)
 
 46 47                        999 V2000
    6.5463   -2.5189   22.5109 C      0  0  0         999     1
    6.3988   -2.0161   21.1086 C      0  0  0         999     2
    5.9674   -2.7454   20.2477 O      0  0  0           1  1335
    6.7494   -0.7429   20.8051 N      0  0  0         999     4
    6.6085   -0.2626   19.4656 C      0  0  0         999     5
    6.1086   -1.1045   18.4513 C      0  0  0         999     6
    5.9607   -0.7068   17.1667 N      0  0  0           1  1344
    6.3153    0.5613   16.8486 C      0  0  0         999     8
    6.8177    1.4687   17.8038 C      0  0  0         999     9
    6.9662    1.0571   19.1382 C      0  0  0         999    10
    7.4897    1.9953   20.1807 C      0  0  0         999    11
    8.2471    1.2080   21.2420 C      0  0  0         999    12
    8.7527    2.0965   22.2420 N      0  0  0         999    13
    9.9906    2.6286   22.0987 C      0  0  0         999    14
   10.6623    2.3446   21.1357 O      0  0  0         999    15
   10.4750    3.4793   23.0356 N      0  0  0           1  1624
   11.7827    4.0382   22.8861 C      0  0  0         999    17
   12.6693    3.0574   22.1299 C      0  0  0         999    18
   14.0559    3.6553   21.9314 C      0  0  0         999    19
   13.9562    4.9484   21.1330 C      0  0  0         999    20
   13.0865    5.9536   21.8761 C      0  0  0         999    21
   11.6872    5.3857   22.0739 C      0  0  0         999    22
    6.9437   -1.7348   23.1382 H      0  0  0         999    23
    7.2209   -3.3623   22.5204 H      0  0  0         999    24
    5.5813   -2.8258   22.8864 H      0  0  0         999    25
    7.0958   -0.1573   21.4964 H      0  0  0         999    26
    5.8381   -2.0869   18.7049 H      0  0  0         999    27
    6.2121    0.8805   15.8537 H      0  0  0         999    28
    7.0790    2.4451   17.5193 H      0  0  0         999    29
    6.6636    2.5161   20.6419 H      0  0  0         999    30
    8.1546    2.7109   19.7201 H      0  0  0         999    31
    7.5803    0.4936   21.7018 H      0  0  0         999    32
    9.0702    0.6837   20.7795 H      0  0  0         999    33
    8.2132    2.3167   23.0175 H      0  0  0         999    34
    9.9347    3.7091   23.8078 H      0  0  0         999    35
   12.2067    4.2322   23.8602 H      0  0  0         999    36
   12.7521    2.1406   22.6947 H      0  0  0         999    37
   12.2291    2.8462   21.1665 H      0  0  0         999    38
   14.6762    2.9512   21.3967 H      0  0  0         999    39
   14.4979    3.8624   22.8948 H      0  0  0         999    40
   14.9445    5.3619   20.9964 H      0  0  0         999    41
   13.5184    4.7405   20.1679 H      0  0  0         999    42
   13.0246    6.8667   21.3026 H      0  0  0         999    43
   13.5267    6.1650   22.8394 H      0  0  0         999    44
   11.0862    6.0948   22.6240 H      0  0  0         999    45
   11.2341    5.1970   21.1119 H      0  0  0         999    46
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  2  0
  8 28  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  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  1  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END
>  <Name>  (362)
PET-SGC-c429dc17-1
 
>  <G-TOT>  (362)
-37.916
 
>  <RESIDUE_1>  (362)
GLY(143)A
 
>  <RESIDUE_2>  (362)
SER(144)A
 
>  <RESIDUE_3>  (362)
GLU(166)A
 
>  <original SMILES>  (362)
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1
 
>  <ref_mols>  (362)
x0107_0,x0540_0
 
>  <ref_pdb>  (362)
x1093_0
 
$$$$
WIL-NOV-066c4001-1
  THINK    52020    3D                        WIL-NOV-066C4001-1(65)
 
 35 36                        999 V2000
    9.0769    1.5141   20.7678 N      0  0  0           1  1621
    7.7097    0.6125   20.6359 S      0  0  0         999     2
    6.5839    1.4852   20.5104 O      0  0  0         999     3
    7.7967   -0.2349   19.4873 O      0  0  0         999  1823
    7.5157   -0.3963   22.1321 C      0  0  0         999     5
    8.0259    0.0608   23.3599 C      0  0  0         999     6
    7.8763   -0.7211   24.5200 C      0  0  0         999     7
    7.2162   -1.9607   24.4532 C      0  0  0         999     8
    6.7050   -2.4192   23.2244 C      0  0  0         999     9
    6.8538   -1.6369   22.0645 C      0  0  0         999    10
    6.3082   -2.1238   20.7582 C      0  0  0         999    11
    5.7320   -3.1842   20.7019 O      0  0  0           1  1335
    6.4606   -1.3754   19.6391 N      0  0  0         999    13
    5.9394   -1.8405   18.3913 C      0  0  0         999    14
    5.5616   -0.6510   17.5184 C      0  2  0         999    15
    4.4937    0.2102   18.2484 C      0  0  0         999    16
    5.0483    1.6454   18.1924 C      0  0  0         999    17
    6.4771    1.5078   17.6029 C      0  0  0         999    18
    6.6963    0.1508   17.2999 O      0  0  0           1  1344
    9.1965    2.0758   19.9491 H      0  0  0         999    20
    9.0068    2.1074   21.5697 H      0  0  0         999    21
    8.5191    0.9864   23.4110 H      0  0  0         999    22
    8.2578   -0.3786   25.4363 H      0  0  0         999    23
    7.1047   -2.5439   25.3192 H      0  0  0         999    24
    6.2126   -3.3452   23.1735 H      0  0  0         999    25
    6.9232   -0.5240   19.6843 H      0  0  0         999    26
    6.6899   -2.4312   17.8871 H      0  0  0         999    27
    5.0644   -2.4475   18.5708 H      0  0  0         999    28
    5.1699   -0.9984   16.5738 H      0  0  0         999    29
    3.5562    0.1595   17.7149 H      0  0  0         999    30
    4.3717   -0.1148   19.2712 H      0  0  0         999    31
    5.1035    2.0545   19.1905 H      0  0  0         999    32
    4.4331    2.2674   17.5591 H      0  0  0         999    33
    6.5533    2.0958   16.7003 H      0  0  0         999    34
    7.2064    1.8457   18.3243 H      0  0  0         999    35
  1  2  1  0
  1 20  1  0
  1 21  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  7 23  1  0
  8  9  2  0
  8 24  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 14 27  1  0
 14 28  1  0
 15 16  1  0
 15 19  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  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
M  END
>  <Name>  (363)
WIL-NOV-066c4001-1
 
>  <G-TOT>  (363)
-37.893
 
>  <RESIDUE_1>  (363)
GLY(143)A
 
>  <RESIDUE_2>  (363)
SER(144)A
 
>  <RESIDUE_3>  (363)
GLU(166)A
 
>  <original SMILES>  (363)
NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1
 
>  <ref_mols>  (363)
x1086_0
 
>  <ref_pdb>  (363)
x1093_0
 
$$$$
LON-WEI-8f408cad-8
  THINK    52020    3D                        LON-WEI-8F408CAD-8(1)
 
 60 61                        999 V2000
    5.6776   -1.1021   18.7423 C      0  0  0         999     1
    6.0789   -0.7902   19.9790 C      0  0  0         999     2
    6.3512   -1.8741   20.9750 C      0  0  0         999     3
    6.2088   -3.0320   20.6617 O      0  0  0           1  1335
    6.7573   -1.5563   22.2280 N      0  0  0         999     5
    7.0220   -2.5918   23.1781 C      0  0  0         999     6
    6.8568   -3.9397   22.8140 C      0  0  0         999     7
    7.1161   -4.9588   23.7487 C      0  0  0         999     8
    7.5407   -4.6307   25.0483 C      0  0  0         999     9
    7.8165   -5.7155   26.0425 C      0  0  0         999    10
    8.2584   -5.0995   27.3634 C      0  0  0         999    11
    6.5503   -6.5323   26.2640 C      0  0  0         999    12
    8.9189   -6.6222   25.5114 C      0  0  0         999    13
    7.7063   -3.2815   25.4137 C      0  0  0         999    14
    7.4480   -2.2624   24.4787 C      0  0  0         999    15
    6.9212   -0.1854   22.6004 C      0  1  0         999    16
    8.3224    0.2522   22.3071 C      0  0  0         999    17
    8.5845    0.7221   21.2255 O      0  0  0           1  1621
    9.2893    0.1222   23.2474 N      0  0  0         999    19
   10.6260    0.5419   22.9613 C      0  0  0         999    20
   11.5127    0.2904   24.1738 C      0  0  0         999    21
   11.1599   -0.2459   21.7722 C      0  0  0         999    22
   10.6309    2.0282   22.6287 C      0  0  0         999    23
    6.6486   -0.0318   24.0643 C      0  0  0         999    24
    5.7396   -0.8872   24.7080 C      0  0  0         999    25
    5.5140   -0.6966   26.0825 C      0  0  0         999    26
    6.2135    0.3279   26.7522 C      0  0  0         999    27
    7.0930    1.1489   26.1335 N      0  0  0           1  1823
    7.3027    0.9726   24.8069 C      0  0  0         999    29
    5.4869   -0.3409   18.0446 H      0  0  0         999    30
    5.5530   -2.1081   18.4689 H      0  0  0         999    31
    6.2034    0.2159   20.2524 H      0  0  0         999    32
    6.5398   -4.1860   21.8437 H      0  0  0         999    33
    6.9924   -5.9651   23.4756 H      0  0  0         999    34
    8.4590   -5.8776   28.0850 H      0  0  0         999    35
    7.4759   -4.4564   27.7382 H      0  0  0         999    36
    9.1547   -4.5181   27.2053 H      0  0  0         999    37
    6.7384   -7.3183   26.9803 H      0  0  0         999    38
    5.7687   -5.8872   26.6372 H      0  0  0         999    39
    6.2373   -6.9689   25.3271 H      0  0  0         999    40
    9.1249   -7.4085   26.2225 H      0  0  0         999    41
    9.8147   -6.0407   25.3511 H      0  0  0         999    42
    8.6033   -7.0593   24.5756 H      0  0  0         999    43
    8.0227   -3.0355   26.3843 H      0  0  0         999    44
    7.5730   -1.2560   24.7510 H      0  0  0         999    45
    6.2288    0.4250   22.0396 H      0  0  0         999    46
    9.0747   -0.2556   24.1147 H      0  0  0         999    47
   11.1425    0.8449   25.0234 H      0  0  0         999    48
   12.5212    0.6064   23.9517 H      0  0  0         999    49
   11.5108   -0.7643   24.4062 H      0  0  0         999    50
   10.5378   -0.0744   20.9063 H      0  0  0         999    51
   12.1694    0.0716   21.5565 H      0  0  0         999    52
   11.1590   -1.2991   22.0110 H      0  0  0         999    53
   10.0043    2.2164   21.7695 H      0  0  0         999    54
   11.6408    2.3431   22.4114 H      0  0  0         999    55
   10.2560    2.5856   23.4743 H      0  0  0         999    56
    5.2434   -1.6462   24.1786 H      0  0  0         999    57
    4.8357   -1.3072   26.6018 H      0  0  0         999    58
    6.0439    0.4601   27.7799 H      0  0  0         999    59
    7.9776    1.6076   24.3131 H      0  0  0         999    60
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 15  1  0
 14 44  1  0
 15 45  1  0
 16 17  1  0
 16 24  1  0
 16 46  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 47  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 57  1  0
 26 27  1  0
 26 58  1  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 29 60  1  0
M  END
>  <Name>  (364)
LON-WEI-8f408cad-8
 
>  <G-TOT>  (364)
-37.859
 
>  <RESIDUE_1>  (364)
GLY(143)A
 
>  <RESIDUE_2>  (364)
GLU(166)A
 
>  <RESIDUE_3>  (364)
GLN(189)A
 
>  <original SMILES>  (364)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (364)
x0072_0
 
>  <ref_pdb>  (364)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-11
  THINK    52020    3D                        GAB-REV-4A4E2FF3-11(4)
 
 46 49                        999 V2000
    6.0714   -6.9078   21.3255 C      0  0  0         999     1
    6.8551   -5.6606   21.5933 C      0  0  0         999     2
    7.6905   -5.2907   20.8031 O      0  0  0           1   312
    6.6272   -4.9467   22.7224 N      0  0  0           1  1309
    7.3814   -3.7569   22.9686 C      0  0  0         999     5
    7.7762   -3.1081   21.6484 C      0  0  0         999     6
    8.5550   -1.8608   21.9294 C      0  0  0         999     7
    9.9390   -1.7734   22.0738 C      0  0  0         999     8
   10.2466   -0.4351   22.3309 N      0  0  0         999   331
    9.0732    0.3242   22.3422 C      0  0  0         999    10
    8.8304    1.6942   22.5445 C      0  0  0         999    11
    9.9217    2.5840   22.7941 N      0  0  0           1  1624
    9.6752    3.9775   23.0006 C      0  0  0         999    13
   10.7489    4.8535   23.2381 C      0  0  0         999    14
   10.5077    6.2245   23.4423 C      0  0  0         999    15
    9.1925    6.7205   23.4091 C      0  0  0         999    16
    9.0326    8.0477   23.6175 N      0  0  0         999    17
    7.7738    8.5475   23.5975 C      0  0  0         999    18
    6.6425    7.7398   23.3606 C      0  0  0         999    19
    6.8093    6.3630   23.1392 C      0  0  0         999    20
    8.1153    5.8429   23.1710 C      0  0  0         999    21
    8.3581    4.4734   22.9661 C      0  0  0         999    22
    7.5145    2.1903   22.5013 C      0  0  0         999    23
    6.4404    1.3168   22.2560 C      0  0  0         999    24
    5.1498    1.8039   22.2138 F      0  0  0         999    25
    6.6825   -0.0550   22.0534 C      0  0  0         999    26
    7.9985   -0.5510   22.0955 C      0  0  0         999    27
    5.3765   -7.0809   22.1338 H      0  0  0         999    28
    5.5251   -6.7962   20.4005 H      0  0  0         999    29
    6.7468   -7.7468   21.2455 H      0  0  0         999    30
    5.9572   -5.2408   23.3592 H      0  0  0         999    31
    6.7821   -3.0655   23.5423 H      0  0  0         999    32
    8.2723   -4.0065   23.5257 H      0  0  0         999    33
    6.8860   -2.8580   21.0903 H      0  0  0         999    34
    8.3832   -3.7931   21.0750 H      0  0  0         999    35
   10.6234   -2.5666   22.0026 H      0  0  0         999    36
   11.1393   -0.0857   22.4790 H      0  0  0         999    37
   10.8290    2.2425   22.8236 H      0  0  0         999    38
   11.7316    4.4842   23.2631 H      0  0  0         999    39
   11.3104    6.8777   23.6196 H      0  0  0         999    40
    7.6350    9.5748   23.7648 H      0  0  0         999    41
    5.6823    8.1645   23.3497 H      0  0  0         999    42
    5.9837    5.7408   22.9555 H      0  0  0         999    43
    7.5561    3.8196   22.7873 H      0  0  0         999    44
    7.3343    3.2137   22.6526 H      0  0  0         999    45
    5.8809   -0.7082   21.8708 H      0  0  0         999    46
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  5 33  1  0
  6  7  1  0
  6 34  1  0
  6 35  1  0
  7  8  2  0
  7 27  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 10 27  2  0
 11 23  2  0
 11 12  1  0
 12 13  1  0
 12 38  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 21  1  0
 16 17  2  0
 17 18  1  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 26  2  0
 24 25  1  0
 26 27  1  0
 26 46  1  0
M  END
>  <Name>  (365)
GAB-REV-4a4e2ff3-11
 
>  <G-TOT>  (365)
-37.842
 
>  <RESIDUE_1>  (365)
HIS(41)A
 
>  <RESIDUE_2>  (365)
ASN(142)A
 
>  <RESIDUE_3>  (365)
GLU(166)A
 
>  <original SMILES>  (365)
CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12
 
>  <ref_mols>  (365)
x0104_0
 
>  <ref_pdb>  (365)
x1093_0
 
$$$$
PET-SGC-481b48b7-1
  THINK    52020    3D                        PET-SGC-481B48B7-1(39)
 
 43 45                        999 V2000
    6.1747    0.0821   16.7048 N      0  0  0           1  1344
    6.5679    0.3643   17.9705 C      0  0  0         999     2
    6.7615    1.5083   18.3067 O      0  0  0         999  1344
    6.7606   -0.7522   18.9490 C      0  1  0         999     4
    5.8071   -1.9145   18.6025 C      0  0  0         999     5
    5.0912   -2.3425   19.9011 C      0  0  0         999     6
    5.5416   -1.3789   21.0200 C      0  0  0         999     7
    6.3869   -0.2694   20.3650 C      0  2  0         999     8
    7.5772   -0.0594   21.1293 N      0  0  0         999     9
    8.3170    1.2924   21.1909 C      0  0  0         999    10
    8.9153    1.6213   22.5721 C      0  0  0         999    11
    9.7155    0.4648   23.2035 C      0  0  0         999    12
    9.1503   -0.8944   22.9053 C      0  0  0         999    13
    9.6735   -1.9585   23.6607 C      0  0  0         999    14
    9.2374   -3.2744   23.4204 C      0  0  0         999    15
    8.2777   -3.5272   22.4245 C      0  0  0         999    16
    7.7154   -5.2249   22.1148 S      0  0  0         999    17
    6.4020   -5.5365   23.0515 N      0  0  0           1  1309
    7.3497   -5.3533   20.7383 O      0  0  0           1   312
    8.7629   -6.1471   22.4263 O      0  0  0         999  1621
    7.7532   -2.4624   21.6676 C      0  0  0         999    21
    8.1886   -1.1464   21.9086 C      0  0  0         999    22
    6.0476    0.8000   16.0650 H      0  0  0         999    23
    6.0202   -0.8378   16.4387 H      0  0  0         999    24
    7.7855   -1.0923   18.9294 H      0  0  0         999    25
    6.3769   -2.7454   18.2135 H      0  0  0         999    26
    5.0815   -1.5905   17.8711 H      0  0  0         999    27
    4.0223   -2.2663   19.7668 H      0  0  0         999    28
    5.3609   -3.3569   20.1554 H      0  0  0         999    29
    4.6740   -0.9417   21.4917 H      0  0  0         999    30
    6.1319   -1.9111   21.7514 H      0  0  0         999    31
    5.8169    0.6461   20.3066 H      0  0  0         999    32
    7.6344    2.0799   20.9071 H      0  0  0         999    33
    9.1223    1.2690   20.4717 H      0  0  0         999    34
    9.5579    2.4845   22.4803 H      0  0  0         999    35
    8.1044    1.8739   23.2393 H      0  0  0         999    36
    9.7510    0.6044   24.2740 H      0  0  0         999    37
   10.7253    0.5034   22.8228 H      0  0  0         999    38
   10.3903   -1.7711   24.4047 H      0  0  0         999    39
    9.6289   -4.0683   23.9851 H      0  0  0         999    40
    6.0812   -6.4699   22.8909 H      0  0  0         999    41
    5.6723   -4.8914   22.8247 H      0  0  0         999    42
    7.0369   -2.6504   20.9231 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  8  1  0
  4 25  1  0
  5  6  1  0
  5 26  1  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 10 33  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 14  1  0
 13 22  2  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 16 21  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 18 41  1  0
 18 42  1  0
 21 22  1  0
 21 43  1  0
M  END
>  <Name>  (366)
PET-SGC-481b48b7-1
 
>  <G-TOT>  (366)
-37.771
 
>  <RESIDUE_1>  (366)
HIS(41)A
 
>  <RESIDUE_2>  (366)
ASN(142)A
 
>  <RESIDUE_3>  (366)
SER(144)A
 
>  <original SMILES>  (366)
NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (366)
x0195_0,x0874_0
 
>  <ref_pdb>  (366)
x1093_0
 
$$$$
NAU-LAT-81109c57-2
  THINK    52020    3D                        NAU-LAT-81109C57-2(29)
 
 38 40                        999 V2000
    7.7284   -5.4807   20.5874 O      0  0  0           1   312
    7.0835   -5.3978   21.6056 C      0  0  0         999     2
    6.4897   -4.2260   21.9381 N      0  0  0           1  1309
    6.6329   -3.0936   21.0765 C      0  0  0         999     4
    5.5016   -3.0684   20.0569 C      0  0  0         999     5
    5.6756   -1.8813   19.1615 C      0  0  0         999     6
    6.3869   -1.8572   17.9624 C      0  0  0         999     7
    6.3011   -0.5586   17.4543 N      0  0  0           1  1344
    5.5372    0.2347   18.3149 C      0  0  0         999     9
    5.1491    1.5854   18.2681 C      0  0  0         999    10
    4.3620    2.1286   19.3005 C      0  0  0         999    11
    3.9624    1.3215   20.3802 C      0  0  0         999    12
    3.1904    1.8546   21.3923 F      0  0  0         999    13
    4.3503   -0.0311   20.4279 C      0  0  0         999    14
    5.1367   -0.5744   19.3952 C      0  0  0         999    15
    6.9402   -6.5897   22.5001 C      0  2  0         999    16
    6.7909   -6.1218   23.9672 C      0  0  0         999    17
    5.5049   -6.7828   24.5036 C      0  0  0         999    18
    4.7469   -7.2950   23.2557 C      0  0  0         999    19
    5.7156   -7.3300   22.1442 N      0  0  0         999  1309
    5.9711   -4.1558   22.7549 H      0  0  0         999    21
    6.6038   -2.1891   21.6660 H      0  0  0         999    22
    7.5795   -3.1540   20.5599 H      0  0  0         999    23
    4.5549   -2.9946   20.5720 H      0  0  0         999    24
    5.5242   -3.9735   19.4678 H      0  0  0         999    25
    6.8931   -2.6653   17.5227 H      0  0  0         999    26
    6.7098   -0.2537   16.6291 H      0  0  0         999    27
    5.4468    2.1891   17.4623 H      0  0  0         999    28
    4.0728    3.1374   19.2644 H      0  0  0         999    29
    4.0531   -0.6342   21.2342 H      0  0  0         999    30
    7.8030   -7.2322   22.4023 H      0  0  0         999    31
    7.6400   -6.4577   24.5439 H      0  0  0         999    32
    6.7075   -5.0458   24.0120 H      0  0  0         999    33
    4.9046   -6.0469   25.0181 H      0  0  0         999    34
    5.7471   -7.6030   25.1634 H      0  0  0         999    35
    4.3733   -8.2910   23.4423 H      0  0  0         999    36
    3.9301   -6.6296   23.0170 H      0  0  0         999    37
    5.3030   -6.9160   21.3327 H      0  0  0         999    38
  1  2  2  0
  2 16  1  0
  2  3  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  4 22  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  7 26  1  0
  8  9  1  0
  8 27  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 28  1  0
 11 12  1  0
 11 29  1  0
 12 14  2  0
 12 13  1  0
 14 15  1  0
 14 30  1  0
 16 17  1  0
 16 20  1  0
 16 31  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
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END
>  <Name>  (367)
NAU-LAT-81109c57-2
 
>  <G-TOT>  (367)
-37.755
 
>  <RESIDUE_1>  (367)
HIS(41)A
 
>  <RESIDUE_2>  (367)
ASN(142)A
 
>  <RESIDUE_3>  (367)
SER(144)A
 
>  <original SMILES>  (367)
O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1
 
>  <ref_mols>  (367)
x0104_0
 
>  <ref_pdb>  (367)
x1093_0
 
$$$$
PET-SGC-a3e47117-1
  THINK    52020    3D                        PET-SGC-A3E47117-1(4)
 
 45 47                        999 V2000
    5.8932   -2.0047   20.1763 C      0  0  0         999     1
    6.9203   -0.9596   20.4818 C      0  0  0         999     2
    6.9108    0.2807   19.8194 C      0  0  0         999     3
    7.8921    1.2375   20.1507 C      0  0  0         999     4
    8.8545    1.0195   21.0762 N      0  0  0           1  1621
    8.8705   -0.1791   21.7072 C      0  0  0         999     6
    7.9226   -1.1881   21.4390 C      0  0  0         999     7
    7.9813   -2.4350   22.1363 N      0  0  0         999  1624
    7.0663   -3.4005   21.8767 C      0  0  0         999     9
    6.2010   -3.2077   21.0559 O      0  0  0           1  1335
    7.1279   -4.7059   22.6071 C      0  0  0         999    11
    6.3016   -4.6179   23.8838 C      0  1  0         999    12
    6.8555   -3.4926   24.7827 C      0  0  0         999    13
    7.0149   -4.0613   26.2086 C      0  0  0         999    14
    6.6445   -5.5592   26.1565 C      0  1  0         999    15
    7.7659   -6.3728   26.7239 C      0  0  0         999    16
    8.7522   -6.8126   25.9050 N      0  0  0           1   331
    7.7914   -6.6355   27.9028 O      0  0  0         999  1335
    6.4326   -5.9341   24.6766 C      0  2  0         999    19
    5.1733   -6.7318   24.5366 C      0  0  0         999    20
    4.3385   -6.7439   23.3488 C      0  0  0         999    21
    3.2501   -7.5674   23.5123 C      0  0  0         999    22
    3.2349   -8.2928   25.0271 S      0  0  0         999    23
    4.6580   -7.5478   25.5165 C      0  0  0         999    24
    6.0720   -2.8777   20.7865 H      0  0  0         999    25
    5.9575   -2.2770   19.1330 H      0  0  0         999    26
    4.9081   -1.6142   20.3864 H      0  0  0         999    27
    6.1851    0.4904   19.0898 H      0  0  0         999    28
    7.8746    2.1633   19.6556 H      0  0  0         999    29
    9.6167   -0.3640   22.4227 H      0  0  0         999    30
    8.6761   -2.5899   22.7954 H      0  0  0         999    31
    6.7317   -5.4885   21.9768 H      0  0  0         999    32
    8.1543   -4.9300   22.8575 H      0  0  0         999    33
    5.2652   -4.4283   23.6450 H      0  0  0         999    34
    6.1589   -2.6672   24.7985 H      0  0  0         999    35
    7.8128   -3.1603   24.4091 H      0  0  0         999    36
    8.0411   -3.9533   26.5285 H      0  0  0         999    37
    6.3580   -3.5411   26.8901 H      0  0  0         999    38
    5.7383   -5.7362   26.7166 H      0  0  0         999    39
    9.4822   -7.3402   26.2651 H      0  0  0         999    40
    8.7282   -6.5996   24.9590 H      0  0  0         999    41
    7.2755   -6.5038   24.3136 H      0  0  0         999    42
    4.5401   -6.1942   22.4771 H      0  0  0         999    43
    2.5160   -7.7244   22.7779 H      0  0  0         999    44
    5.1014   -7.6882   26.4581 H      0  0  0         999    45
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 19  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  1  0
 15 19  1  0
 15 39  1  0
 16 17  1  0
 16 18  2  0
 17 40  1  0
 17 41  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 24  2  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 24 45  1  0
M  END
>  <Name>  (368)
PET-SGC-a3e47117-1
 
>  <G-TOT>  (368)
-37.754
 
>  <RESIDUE_1>  (368)
CYS(44)A
 
>  <RESIDUE_2>  (368)
GLY(143)A
 
>  <RESIDUE_3>  (368)
GLU(166)A
 
>  <original SMILES>  (368)
Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1
 
>  <ref_mols>  (368)
x0107_0,x0874_0
 
>  <ref_pdb>  (368)
x1093_0
 
$$$$
MED-UNK-28939ac5-5
  THINK    52020    3D                        MED-UNK-28939AC5-5(1)
 
 35 37                        999 V2000
    5.7507   -5.4443   20.8546 N      0  0  0           1  1309
    6.3819   -5.9455   21.9438 C      0  0  0         999     2
    5.9279   -6.9033   22.5232 O      0  0  0         999     3
    7.6461   -5.3034   22.4239 C      0  1  0         999     4
    8.5422   -6.3638   23.0967 C      0  0  0         999     5
    9.0125   -5.7949   24.4521 C      0  1  0         999     6
    8.6257   -6.6651   25.4879 O      0  0  0           1   331
    8.3272   -4.4251   24.6449 C      0  0  0         999     8
    7.3146   -4.2468   23.4971 C      0  2  0         999     9
    7.4556   -2.8761   22.9121 C      0  0  0         999    10
    6.4270   -2.1686   22.3371 C      0  0  0         999    11
    6.9331   -0.6661   21.7829 S      0  0  0         999    12
    8.5198   -0.8973   22.2808 C      0  0  0         999    13
    9.6116    0.1100   22.0958 C      0  0  0         999    14
    9.3320    1.2869   21.4942 N      0  0  0           1  1621
   10.3442    2.1784   21.3441 C      0  0  0         999    16
   11.6231    1.9722   21.7499 N      0  0  0         999    17
   11.9031    0.7941   22.3511 C      0  0  0         999    18
   10.9117   -0.1878   22.5528 C      0  0  0         999    19
    8.6963   -2.1231   22.8790 C      0  0  0         999    20
    4.9311   -5.8548   20.5374 H      0  0  0         999    21
    6.1185   -4.6751   20.3921 H      0  0  0         999    22
    8.1682   -4.8442   21.5975 H      0  0  0         999    23
    9.3999   -6.5615   22.4708 H      0  0  0         999    24
    7.9824   -7.2740   23.2531 H      0  0  0         999    25
   10.0858   -5.6750   24.4509 H      0  0  0         999    26
    8.9319   -6.2841   26.3142 H      0  0  0         999    27
    7.8072   -4.4108   25.5913 H      0  0  0         999    28
    9.0634   -3.6354   24.6150 H      0  0  0         999    29
    6.3091   -4.3925   23.8632 H      0  0  0         999    30
    5.4428   -2.5247   22.2542 H      0  0  0         999    31
   10.1221    3.0940   20.8805 H      0  0  0         999    32
   12.8836    0.6056   22.6760 H      0  0  0         999    33
   11.1319   -1.1007   23.0226 H      0  0  0         999    34
    9.6104   -2.4695   23.2622 H      0  0  0         999    35
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6  8  1  0
  6 26  1  0
  7 27  1  0
  8  9  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 18 19  2  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END
>  <Name>  (369)
MED-UNK-28939ac5-5
 
>  <G-TOT>  (369)
-37.751
 
>  <RESIDUE_1>  (369)
CYS(44)A
 
>  <RESIDUE_2>  (369)
ASN(142)A
 
>  <RESIDUE_3>  (369)
GLU(166)A
 
>  <original SMILES>  (369)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1
 
>  <ref_mols>  (369)
x0874_0
 
>  <ref_pdb>  (369)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-17
  THINK    52020    3D                        GAB-REV-70CC3CA5-17(4)
 
 37 39                        999 V2000
    7.6177    1.6975   20.5703 C      0  0  0         999     1
    7.1019    1.1852   19.2617 C      0  0  0         999     2
    6.2857    1.9845   18.4422 C      0  0  0         999     3
    5.8348    1.4621   17.2128 C      0  0  0         999     4
    6.1438    0.2179   16.7806 N      0  0  0           1  1344
    6.9214   -0.5565   17.5748 C      0  0  0         999     6
    7.4186   -0.1082   18.8157 C      0  0  0         999     7
    8.2396   -0.9644   19.6144 N      0  0  0         999     8
    8.7148   -0.5286   20.8061 C      0  0  0         999     9
    8.4449    0.5832   21.1939 O      0  0  0           1  1621
    9.5742   -1.4249   21.6422 C      0  0  0         999    11
    9.2174   -2.7896   21.4075 N      0  0  0         999    12
    8.2102   -3.4035   22.2161 C      0  0  0         999    13
    7.7560   -4.7169   22.1032 C      0  0  0         999    14
    6.7716   -4.9015   23.0772 N      0  0  0           1  1309
    6.6053   -3.7221   23.8084 C      0  0  0         999    16
    5.7636   -3.3823   24.8821 C      0  0  0         999    17
    5.8102   -2.0878   25.4314 C      0  0  0         999    18
    6.6985   -1.1322   24.9075 C      0  0  0         999    19
    7.5416   -1.4716   23.8325 C      0  0  0         999    20
    7.4957   -2.7663   23.2839 C      0  0  0         999    21
    8.2209    0.9374   21.0443 H      0  0  0         999    22
    6.7850    1.9463   21.2115 H      0  0  0         999    23
    8.2176    2.5794   20.4006 H      0  0  0         999    24
    6.0163    2.9545   18.7407 H      0  0  0         999    25
    5.2304    2.0673   16.6038 H      0  0  0         999    26
    7.1629   -1.5267   17.2543 H      0  0  0         999    27
    8.4563   -1.8571   19.3030 H      0  0  0         999    28
   10.6109   -1.2749   21.3794 H      0  0  0         999    29
    9.4301   -1.1898   22.6865 H      0  0  0         999    30
    9.6553   -3.2953   20.7051 H      0  0  0         999    31
    8.0917   -5.4343   21.4139 H      0  0  0         999    32
    6.2783   -5.7237   23.2237 H      0  0  0         999    33
    5.0998   -4.0950   25.2743 H      0  0  0         999    34
    5.1811   -1.8352   26.2333 H      0  0  0         999    35
    6.7330   -0.1663   25.3177 H      0  0  0         999    36
    8.2048   -0.7583   23.4401 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 28  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
M  END
>  <Name>  (370)
GAB-REV-70cc3ca5-17
 
>  <G-TOT>  (370)
-37.734
 
>  <RESIDUE_1>  (370)
ASN(142)A
 
>  <RESIDUE_2>  (370)
SER(144)A
 
>  <RESIDUE_3>  (370)
GLU(166)A
 
>  <original SMILES>  (370)
Cc1ccncc1NC(=O)CNc1c[nH]c2ccccc12
 
>  <ref_mols>  (370)
x0107_0
 
>  <ref_pdb>  (370)
x1093_0
 
$$$$
TAM-UNI-c140e31a-5
  THINK    52020    3D                        TAM-UNI-C140E31A-5(33)
 
 44 47                        999 V2000
    7.4427   -6.0907   20.3248 N      0  0  0           1   312
    6.8064   -6.8079   21.6590 S      0  0  0         999     2
    5.4690   -7.2257   21.3730 O      0  0  0         999     3
    7.5999   -7.9394   22.0264 O      0  0  0         999     4
    6.7758   -5.6091   23.0214 C      0  0  0         999     5
    6.9220   -6.0488   24.3488 C      0  0  0         999     6
    6.8978   -5.1201   25.4054 C      0  0  0         999     7
    6.7274   -3.7508   25.1354 C      0  0  0         999     8
    6.7637   -2.8297   26.3242 C      0  0  0         999     9
    6.2439   -1.4111   26.0146 C      0  0  0         999    10
    6.6214   -0.8931   24.6136 N      0  0  0         999    11
    7.1457    0.3379   24.3998 C      0  0  0         999    12
    7.3461    1.0797   25.3319 O      0  0  0           1  1823
    7.4764    0.7780   23.0077 C      0  0  0         999    14
    8.6251    1.7373   23.0422 C      0  0  0         999    15
    8.5329    3.1226   23.1703 C      0  0  0         999    16
    9.8346    3.6294   23.1524 N      0  0  0           1  1624
   10.7474    2.5791   23.0226 C      0  0  0         999    18
   12.0984    2.6211   22.9643 N      0  0  0         999    19
   12.7656    1.4505   22.8247 C      0  0  0         999    20
   12.1048    0.2072   22.7487 C      0  0  0         999    21
   10.7027    0.1636   22.8145 C      0  0  0         999    22
   10.0101    1.3798   22.9482 C      0  0  0         999    23
    6.3505   -1.8979   23.4763 C      0  0  0         999    24
    6.5874   -3.3291   23.8655 C      0  0  0         999    25
    6.6061   -4.2383   22.7500 C      0  0  0         999    26
    7.4656   -6.7407   19.5652 H      0  0  0         999    27
    6.8800   -5.3039   20.0710 H      0  0  0         999    28
    7.0493   -7.0712   24.5518 H      0  0  0         999    29
    7.0072   -5.4497   26.3963 H      0  0  0         999    30
    7.7786   -2.7621   26.6873 H      0  0  0         999    31
    6.1499   -3.2552   27.1043 H      0  0  0         999    32
    6.6265   -0.7267   26.7573 H      0  0  0         999    33
    5.1666   -1.4229   26.0905 H      0  0  0         999    34
    6.6163    1.2641   22.5714 H      0  0  0         999    35
    7.7440   -0.0824   22.4123 H      0  0  0         999    36
    7.6488    3.6815   23.2630 H      0  0  0         999    37
   10.0694    4.5682   23.2199 H      0  0  0         999    38
   13.8140    1.4697   22.7711 H      0  0  0         999    39
   12.6571   -0.6796   22.6437 H      0  0  0         999    40
   10.1871   -0.7498   22.7652 H      0  0  0         999    41
    6.9795   -1.6534   22.6331 H      0  0  0         999    42
    5.3195   -1.7954   23.1715 H      0  0  0         999    43
    6.4967   -3.8903   21.7654 H      0  0  0         999    44
  1  2  1  0
  1 27  1  0
  1 28  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  8 25  2  0
  9 10  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 10 34  1  0
 11 12  1  0
 11 24  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 35  1  0
 14 36  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 37  1  0
 17 18  1  0
 17 38  1  0
 18 23  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 39  1  0
 21 22  2  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 24 25  1  0
 24 42  1  0
 24 43  1  0
 25 26  1  0
 26 44  1  0
M  END
>  <Name>  (371)
TAM-UNI-c140e31a-5
 
>  <G-TOT>  (371)
-37.68
 
>  <RESIDUE_1>  (371)
HIS(41)A
 
>  <RESIDUE_2>  (371)
GLU(166)A
 
>  <RESIDUE_3>  (371)
GLN(189)A
 
>  <original SMILES>  (371)
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CC2
 
>  <ref_mols>  (371)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (371)
x1093_0
 
$$$$
WAR-XCH-b6889685-29
  THINK    52020    3D                        WAR-XCH-B6889685-29(38)
 
 44 46                        999 V2000
    6.2525   -5.7458   22.8376 N      0  0  0           1  1309
    6.5475   -4.9155   21.4508 S      0  0  0         999     2
    7.7238   -5.4419   20.8312 O      0  0  0           1   312
    5.4335   -5.0427   20.5631 O      0  0  0         999     4
    6.8188   -3.1661   21.8510 C      0  0  0         999     5
    6.4947   -2.1711   20.9121 C      0  0  0         999     6
    6.7053   -0.8149   21.2216 C      0  0  0         999     7
    7.2404   -0.4526   22.4703 C      0  0  0         999     8
    7.4545    0.9260   22.7842 N      0  0  0         999     9
    7.9765    1.3567   24.0864 C      0  0  0         999    10
    9.2392    2.2265   23.9225 C      0  0  0         999    11
    9.0800    3.3621   22.8988 C      0  0  0         999    12
   10.3698    3.8936   22.5845 N      0  0  0           1  1822
   11.5181    3.0448   22.6610 C      0  0  0         999    14
   12.7919    3.5568   22.3582 C      0  0  0         999    15
   13.9225    2.7225   22.4321 C      0  0  0         999    16
   13.7799    1.3755   22.8090 C      0  0  0         999    17
   12.5048    0.8619   23.1124 C      0  0  0         999    18
   11.3744    1.6965   23.0394 C      0  0  0         999    19
    8.3935    2.9028   21.5993 C      0  0  0         999    20
    7.1653    1.9977   21.8220 C      0  0  0         999    21
    7.5652   -1.4481   23.4110 C      0  0  0         999    22
    7.3537   -2.8043   23.1019 C      0  0  0         999    23
    6.1009   -6.7125   22.6316 H      0  0  0         999    24
    7.0373   -5.6564   23.4508 H      0  0  0         999    25
    6.0950   -2.4404   19.9792 H      0  0  0         999    26
    6.4628   -0.0727   20.5195 H      0  0  0         999    27
    8.2179    0.4866   24.6789 H      0  0  0         999    28
    7.2177    1.9308   24.5973 H      0  0  0         999    29
    9.5017    2.6504   24.8806 H      0  0  0         999    30
   10.0498    1.5901   23.5997 H      0  0  0         999    31
    8.4844    4.1454   23.3439 H      0  0  0         999    32
   10.4650    4.8224   22.3216 H      0  0  0         999    33
   12.8997    4.5626   22.0766 H      0  0  0         999    34
   14.8733    3.1061   22.2057 H      0  0  0         999    35
   14.6238    0.7531   22.8640 H      0  0  0         999    36
   12.3973   -0.1441   23.3932 H      0  0  0         999    37
   10.4236    1.3136   23.2672 H      0  0  0         999    38
    8.0916    3.7726   21.0348 H      0  0  0         999    39
    9.1151    2.3537   21.0126 H      0  0  0         999    40
    6.8703    1.5599   20.8798 H      0  0  0         999    41
    6.3510    2.5981   22.2000 H      0  0  0         999    42
    7.9655   -1.1785   24.3435 H      0  0  0         999    43
    7.5947   -3.5466   23.8043 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 20  1  0
 12 13  1  0
 12 32  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
 18 37  1  0
 19 38  1  0
 20 21  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 23 44  1  0
M  END
>  <Name>  (372)
WAR-XCH-b6889685-29
 
>  <G-TOT>  (372)
-37.678
 
>  <RESIDUE_1>  (372)
HIS(41)A
 
>  <RESIDUE_2>  (372)
ASN(142)A
 
>  <RESIDUE_3>  (372)
GLN(189)A
 
>  <original SMILES>  (372)
NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1
 
>  <ref_mols>  (372)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (372)
x1093_0
 
$$$$
LON-WEI-adc59df6-49
  THINK    52020    3D                        LON-WEI-ADC59DF6-49(1)
 
 58 59                        999 V2000
    5.6460   -1.1418   18.8009 C      0  0  0         999     1
    6.0986   -0.7847   20.0072 C      0  0  0         999     2
    6.4039   -1.8306   21.0338 C      0  0  0         999     3
    6.2414   -2.9988   20.7726 O      0  0  0           1  1335
    6.8624   -1.4670   22.2559 N      0  0  0         999     5
    7.1529   -2.4661   23.2368 C      0  0  0         999     6
    6.9638   -3.8259   22.9334 C      0  0  0         999     7
    7.2485   -4.8092   23.8986 C      0  0  0         999     8
    7.7225   -4.4336   25.1678 C      0  0  0         999     9
    8.0252   -5.4802   26.1944 C      0  0  0         999    10
    8.5197   -4.8162   27.4727 C      0  0  0         999    11
    6.7614   -6.2755   26.4938 C      0  0  0         999    12
    9.1004   -6.4179   25.6611 C      0  0  0         999    13
    7.9120   -3.0724   25.4725 C      0  0  0         999    14
    7.6283   -2.0891   24.5070 C      0  0  0         999    15
    7.0560   -0.0842   22.5646 C      0  1  0         999    16
    8.4499    0.3229   22.2006 C      0  0  0         999    17
    8.6757    0.7448   21.0914 O      0  0  0           1  1621
    9.4504    0.2188   23.1084 N      0  0  0         999    19
   10.7799    0.6092   22.7549 C      0  0  0         999    20
   11.7094    0.3959   23.9424 C      0  0  0         999    21
   11.2589   -0.2333   21.5801 C      0  0  0         999    22
   10.7890    2.0805   22.3613 C      0  0  0         999    23
    6.8415    0.1326   24.0302 C      0  0  0         999    24
    5.9938   -0.5875   24.8813 N      0  0  0         999    25
    6.1069   -0.0462   26.1633 C      0  0  0         999    26
    6.9810    0.9717   26.1490 N      0  0  0           1  1823
    7.4429    1.0945   24.8406 C      0  0  0         999    28
    5.4322   -0.4072   18.0817 H      0  0  0         999    29
    5.5043   -2.1569   18.5726 H      0  0  0         999    30
    6.2402    0.2304   20.2354 H      0  0  0         999    31
    6.6099   -4.1077   21.9859 H      0  0  0         999    32
    7.1069   -5.8244   23.6708 H      0  0  0         999    33
    8.7398   -5.5668   28.2175 H      0  0  0         999    34
    7.7564   -4.1513   27.8491 H      0  0  0         999    35
    9.4144   -4.2502   27.2593 H      0  0  0         999    36
    6.9690   -7.0341   27.2340 H      0  0  0         999    37
    5.9990   -5.6086   26.8685 H      0  0  0         999    38
    6.4112   -6.7462   25.5870 H      0  0  0         999    39
    9.3256   -7.1771   26.3954 H      0  0  0         999    40
    9.9945   -5.8519   25.4454 H      0  0  0         999    41
    8.7477   -6.8891   24.7556 H      0  0  0         999    42
    8.2654   -2.7909   26.4204 H      0  0  0         999    43
    7.7712   -1.0739   24.7339 H      0  0  0         999    44
    6.3496    0.5116   22.0056 H      0  0  0         999    45
    9.2649   -0.1204   23.9980 H      0  0  0         999    46
   11.3784    0.9894   24.7818 H      0  0  0         999    47
   12.7123    0.6895   23.6695 H      0  0  0         999    48
   11.7045   -0.6483   24.2180 H      0  0  0         999    49
   10.6061   -0.0893   20.7319 H      0  0  0         999    50
   12.2629    0.0620   21.3134 H      0  0  0         999    51
   11.2552   -1.2758   21.8619 H      0  0  0         999    52
   10.1322    2.2416   21.5194 H      0  0  0         999    53
   11.7934    2.3732   22.0932 H      0  0  0         999    54
   10.4531    2.6768   23.1968 H      0  0  0         999    55
    5.4273   -1.3320   24.6250 H      0  0  0         999    56
    5.5868   -0.3844   27.0104 H      0  0  0         999    57
    8.1412    1.8068   24.5128 H      0  0  0         999    58
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 15  1  0
 14 43  1  0
 15 44  1  0
 16 17  1  0
 16 24  1  0
 16 45  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 46  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 28  2  0
 24 25  1  0
 25 26  1  0
 25 56  1  0
 26 27  2  0
 26 57  1  0
 27 28  1  0
 28 58  1  0
M  END
>  <Name>  (373)
LON-WEI-adc59df6-49
 
>  <G-TOT>  (373)
-37.665
 
>  <RESIDUE_1>  (373)
GLY(143)A
 
>  <RESIDUE_2>  (373)
GLU(166)A
 
>  <RESIDUE_3>  (373)
GLN(189)A
 
>  <original SMILES>  (373)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnc[nH]1
 
>  <ref_mols>  (373)
x0072_0
 
>  <ref_pdb>  (373)
x1093_0
 
$$$$
NIC-BIO-a68395b7-4
  THINK    52020    3D                        NIC-BIO-A68395B7-4(95)
 
 43 44                        999 V2000
   10.8759   -3.0460   22.9818 C      0  0  0         999     1
    9.6108   -2.7007   22.2605 C      0  0  0         999     2
    9.6299   -2.5018   21.0693 O      0  0  0         999     3
    8.4453   -2.6123   22.9445 N      0  0  0         999     4
    7.2438   -2.2824   22.2444 C      0  2  0         999     5
    7.5822   -1.3971   21.0521 C      0  0  0         999     6
    8.2502   -0.1456   21.5283 C      0  0  0         999     7
    9.1901    0.5048   20.7086 C      0  0  0         999     8
    9.8184    1.6816   21.1560 C      0  0  0         999     9
    9.5068    2.2089   22.4218 C      0  0  0         999    10
   10.1360    3.3859   22.8689 O      0  0  0           1  1624
    8.5664    1.5583   23.2427 C      0  0  0         999    12
    7.9365    0.3815   22.7955 C      0  0  0         999    13
    6.5794   -3.5393   21.7773 C      0  0  0         999    14
    5.9103   -3.5217   20.7719 O      0  0  0           1  1335
    6.7284   -4.6902   22.4774 N      0  0  0           1  1309
    6.0918   -5.8885   22.0262 C      0  0  0         999    17
    4.7295   -5.9946   22.6371 C      0  0  0         999    18
    4.4823   -5.4404   23.9046 C      0  0  0         999    19
    3.2030   -5.5400   24.4799 C      0  0  0         999    20
    2.1693   -6.1951   23.7882 C      0  0  0         999    21
    2.4156   -6.7519   22.5188 C      0  0  0         999    22
    1.1058   -7.5842   21.6409 Cl     0  0  0         999    23
    3.6952   -6.6501   21.9429 C      0  0  0         999    24
   10.6682   -3.1875   24.0320 H      0  0  0         999    25
   11.5873   -2.2422   22.8620 H      0  0  0         999    26
   11.2877   -3.9553   22.5700 H      0  0  0         999    27
    8.4254   -2.7712   23.9012 H      0  0  0         999    28
    6.5778   -1.7502   22.9078 H      0  0  0         999    29
    8.2481   -1.9289   20.3880 H      0  0  0         999    30
    6.6750   -1.1422   20.5237 H      0  0  0         999    31
    9.4240    0.1121   19.7635 H      0  0  0         999    32
   10.5205    2.1667   20.5436 H      0  0  0         999    33
    9.7894    3.5745   23.7441 H      0  0  0         999    34
    8.3330    1.9506   24.1882 H      0  0  0         999    35
    7.2340   -0.1020   23.4064 H      0  0  0         999    36
    7.2670   -4.7005   23.2835 H      0  0  0         999    37
    6.0012   -5.8627   20.9507 H      0  0  0         999    38
    6.6844   -6.7426   22.3175 H      0  0  0         999    39
    5.2530   -4.9507   24.4225 H      0  0  0         999    40
    3.0197   -5.1253   25.4267 H      0  0  0         999    41
    1.2139   -6.2698   24.2182 H      0  0  0         999    42
    3.8780   -7.0636   20.9953 H      0  0  0         999    43
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 14  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 12  2  0
 10 11  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 13 36  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 37  1  0
 17 18  1  0
 17 38  1  0
 17 39  1  0
 18 19  1  0
 18 24  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 24  1  0
 22 23  1  0
 24 43  1  0
M  END
>  <Name>  (374)
NIC-BIO-a68395b7-4
 
>  <G-TOT>  (374)
-37.648
 
>  <RESIDUE_1>  (374)
ASN(142)A
 
>  <RESIDUE_2>  (374)
GLY(143)A
 
>  <RESIDUE_3>  (374)
GLU(166)A
 
>  <original SMILES>  (374)
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1
 
>  <ref_mols>  (374)
x0967_0
 
>  <ref_pdb>  (374)
x1093_0
 
$$$$
SID-ELM-2583a2cd-16
  THINK    52020    3D                        SID-ELM-2583A2CD-16(1)
 
 36 37                        999 V2000
    6.2469   -0.4737   17.6149 N      0  0  0           1  1344
    6.3822   -1.0786   18.9036 C      0  0  0         999     2
    5.7052   -2.2774   19.2072 C      0  0  0         999     3
    5.7902   -2.8900   20.4104 N      0  0  0           1  1335
    6.5625   -2.3153   21.3635 C      0  0  0         999     5
    7.2771   -1.1206   21.1397 C      0  0  0         999     6
    8.0820   -0.5574   22.1788 N      0  0  0         999     7
    8.7648    0.5921   21.9592 C      0  0  0         999     8
    8.6937    1.1412   20.8856 O      0  0  0           1  1621
    9.6074    1.1817   23.0471 C      0  0  0         999    10
   11.0233    0.6281   22.9556 C      0  0  0         999    11
   11.8734    1.2245   24.0698 C      0  0  0         999    12
   13.2833    0.6516   24.0126 C      0  0  0         999    13
   13.2381   -0.8613   24.1813 C      0  0  0         999    14
   12.4058   -1.4848   23.0687 C      0  0  0         999    15
   10.9844   -0.9397   23.1135 C      0  0  0         999    16
    7.1927   -0.4877   19.8889 C      0  0  0         999    17
    6.7163    0.3511   17.4147 H      0  0  0         999    18
    5.6856   -0.8883   16.9411 H      0  0  0         999    19
    5.1066   -2.7155   18.4642 H      0  0  0         999    20
    6.6316   -2.7769   22.3041 H      0  0  0         999    21
    8.1391   -0.9983   23.0410 H      0  0  0         999    22
    9.6346    2.2558   22.9374 H      0  0  0         999    23
    9.1836    0.9287   24.0076 H      0  0  0         999    24
   11.4508    0.8847   21.9976 H      0  0  0         999    25
   11.9175    2.2971   23.9515 H      0  0  0         999    26
   11.4290    0.9875   25.0252 H      0  0  0         999    27
   13.8774    1.0827   24.8049 H      0  0  0         999    28
   13.7293    0.8925   23.0589 H      0  0  0         999    29
   14.2425   -1.2563   24.1415 H      0  0  0         999    30
   12.7962   -1.1021   25.1369 H      0  0  0         999    31
   12.3824   -2.5569   23.1968 H      0  0  0         999    32
   12.8503   -1.2479   22.1133 H      0  0  0         999    33
   10.4098   -1.3680   22.3055 H      0  0  0         999    34
   10.5280   -1.1969   24.0579 H      0  0  0         999    35
    7.7189    0.4000   19.6953 H      0  0  0         999    36
  1  2  1  0
  1 18  1  0
  1 19  1  0
  2  3  1  0
  2 17  2  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  5  6  2  0
  5 21  1  0
  6 17  1  0
  6  7  1  0
  7  8  1  0
  7 22  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 23  1  0
 10 24  1  0
 11 12  1  0
 11 16  1  0
 11 25  1  0
 12 13  1  0
 12 26  1  0
 12 27  1  0
 13 14  1  0
 13 28  1  0
 13 29  1  0
 14 15  1  0
 14 30  1  0
 14 31  1  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
M  END
>  <Name>  (375)
SID-ELM-2583a2cd-16
 
>  <G-TOT>  (375)
-37.609
 
>  <RESIDUE_1>  (375)
GLY(143)A
 
>  <RESIDUE_2>  (375)
SER(144)A
 
>  <RESIDUE_3>  (375)
GLU(166)A
 
>  <original SMILES>  (375)
Nc1cncc(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (375)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (375)
x1093_0
 
$$$$
BAR-COM-5694a99d-2
  THINK    52020    3D                        BAR-COM-5694A99D-2(4)
 
 41 42                        999 V2000
    5.8078   -6.1971   20.9794 C      0  0  0         999     1
    6.0890   -4.7673   21.3246 C      0  0  0         999     2
    5.6693   -3.8816   20.6179 O      0  0  0           1  1335
    6.8150   -4.4669   22.4290 N      0  0  0           1  1309
    7.0781   -3.0980   22.7491 C      0  0  0         999     5
    7.1329   -2.2660   21.4740 C      0  0  0         999     6
    7.3918   -0.9194   21.7896 O      0  0  0         999     7
    8.7899   -0.7582   21.7925 C      0  0  0         999     8
    9.6257   -1.8547   21.5147 C      0  0  0         999     9
   11.0238   -1.6940   21.5183 C      0  0  0         999    10
   11.5873   -0.4370   21.7998 C      0  0  0         999    11
   10.7514    0.6612   22.0782 C      0  0  0         999    12
    9.3531    0.5009   22.0732 C      0  0  0         999    13
    8.5042    1.6173   22.3541 N      0  0  0         999    14
    9.0462    2.8307   22.6195 C      0  0  0         999    15
    8.3311    3.7741   22.8612 O      0  0  0         999    16
   10.3927    2.9848   22.6135 N      0  0  0           1  1624
   10.9669    4.2657   22.8873 C      0  0  0         999    18
   10.1414    5.3676   23.1644 C      0  0  0         999    19
   10.7571    6.6058   23.4199 C      0  0  0         999    20
   12.1646    6.6837   23.3996 C      0  0  0         999    21
   12.9604    5.6210   23.1376 N      0  0  0         999    22
   12.3674    4.4303   22.8810 C      0  0  0         999    23
    6.2578   -6.8443   21.7177 H      0  0  0         999    24
    6.2219   -6.4197   20.0069 H      0  0  0         999    25
    4.7398   -6.3593   20.9618 H      0  0  0         999    26
    7.1535   -5.1757   22.9985 H      0  0  0         999    27
    6.2927   -2.7223   23.3886 H      0  0  0         999    28
    8.0249   -3.0263   23.2647 H      0  0  0         999    29
    6.1861   -2.3376   20.9588 H      0  0  0         999    30
    7.9183   -2.6413   20.8346 H      0  0  0         999    31
    9.2059   -2.7942   21.3042 H      0  0  0         999    32
   11.6469   -2.5137   21.3107 H      0  0  0         999    33
   12.6305   -0.3175   21.8024 H      0  0  0         999    34
   11.1714    1.6004   22.2889 H      0  0  0         999    35
    7.5405    1.5059   22.3547 H      0  0  0         999    36
   10.9671    2.2264   22.4231 H      0  0  0         999    37
    9.0959    5.2702   23.1800 H      0  0  0         999    38
   10.1777    7.4582   23.6225 H      0  0  0         999    39
   12.6171    7.6104   23.5974 H      0  0  0         999    40
   12.9736    3.5991   22.6692 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 11 12  2  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 13 14  1  0
 14 15  1  0
 14 36  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
M  END
>  <Name>  (376)
BAR-COM-5694a99d-2
 
>  <G-TOT>  (376)
-37.542
 
>  <RESIDUE_1>  (376)
ASN(142)A
 
>  <RESIDUE_2>  (376)
GLY(143)A
 
>  <RESIDUE_3>  (376)
GLU(166)A
 
>  <original SMILES>  (376)
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1
 
>  <ref_mols>  (376)
x0434_0
 
>  <ref_pdb>  (376)
x1093_0
 
$$$$
GAB-REV-df64cf17-1
  THINK    52020    3D                        GAB-REV-DF64CF17-1(81)
 
 40 41                        999 V2000
   12.8123    4.9848   24.2611 C      0  0  0         999     1
   12.5353    4.8332   22.7712 C      0  0  0         999     2
   11.6576    3.7250   22.5554 N      0  0  0           1  1822
   10.2420    3.9270   22.5393 C      0  0  0         999     4
    9.7597    5.1782   22.7315 N      0  0  0         999  1335
    8.4184    5.3530   22.7043 C      0  0  0         999     6
    7.5083    4.2979   22.4894 C      0  0  0         999     7
    6.0343    4.5582   22.4625 C      0  0  0         999     8
    4.8035    4.7755   22.4400 N      0  0  0           3  1628
    8.0080    2.9974   22.3008 C      0  0  0         999    10
    9.4004    2.8164   22.3239 C      0  0  0         999    11
    9.9870    1.4541   22.1213 C      0  0  0         999    12
   11.3028    1.3452   22.8804 C      0  0  0         999    13
   11.8817   -0.0245   22.7077 C      0  0  0         999    14
   11.5624   -1.0428   23.6231 C      0  0  0         999    15
   12.1065   -2.3305   23.4625 C      0  0  0         999    16
   12.9702   -2.6007   22.3865 C      0  0  0         999    17
   13.2904   -1.5817   21.4695 C      0  0  0         999    18
   14.2107   -1.8678   20.3240 C      0  0  0         999    19
   14.7328   -3.1083   20.1680 N      0  0  0           1   309
   14.4878   -0.9926   19.5387 O      0  0  0         999    21
   12.7456   -0.2944   21.6295 C      0  0  0         999    22
   13.4751    5.8206   24.4303 H      0  0  0         999    23
   13.2727    4.0816   24.6335 H      0  0  0         999    24
   11.8820    5.1540   24.7830 H      0  0  0         999    25
   13.4650    4.6612   22.2493 H      0  0  0         999    26
   12.0743    5.7354   22.3973 H      0  0  0         999    27
   12.0223    2.8365   22.4199 H      0  0  0         999    28
    8.0371    6.3204   22.8501 H      0  0  0         999    29
    7.3595    2.1859   22.1473 H      0  0  0         999    30
    9.2978    0.7085   22.4896 H      0  0  0         999    31
   10.1643    1.2915   21.0685 H      0  0  0         999    32
   11.1273    1.5302   23.9299 H      0  0  0         999    33
   11.9981    2.0784   22.4989 H      0  0  0         999    34
   10.9175   -0.8424   24.4271 H      0  0  0         999    35
   11.8674   -3.0901   24.1468 H      0  0  0         999    36
   13.3761   -3.5616   22.2670 H      0  0  0         999    37
   15.3291   -3.2937   19.4257 H      0  0  0         999    38
   14.5103   -3.8110   20.7985 H      0  0  0         999    39
   12.9833    0.4652   20.9446 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 22  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 22  1  0
 19 20  1  0
 19 21  2  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
M  END
>  <Name>  (377)
GAB-REV-df64cf17-1
 
>  <G-TOT>  (377)
-37.521
 
>  <RESIDUE_1>  (377)
HIS(41)A
 
>  <RESIDUE_2>  (377)
GLU(166)A
 
>  <RESIDUE_3>  (377)
GLN(189)A
 
>  <original SMILES>  (377)
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1
 
>  <ref_mols>  (377)
x0305_0
 
>  <ref_pdb>  (377)
x1093_0
 
$$$$
BEN-DND-61647d40-18
  THINK    52020    3D                        BEN-DND-61647D40-18(27)
 
 29 30                        999 V2000
    8.5537    1.2213   20.8236 O      0  0  0           1  1621
    8.4224    0.3414   21.6408 C      0  0  0         999     2
    7.5968   -0.7023   21.3859 N      0  0  0         999  1309
    6.8808   -0.7622   20.1494 C      0  0  0         999     4
    7.0300    0.2636   19.1997 C      0  0  0         999     5
    6.3250    0.2057   17.9834 C      0  0  0         999     6
    6.5157    1.5077   16.7803 Cl     0  0  0         999     7
    5.4703   -0.8782   17.7161 C      0  0  0         999     8
    5.3203   -1.9058   18.6664 C      0  0  0         999     9
    6.0261   -1.8483   19.8823 C      0  0  0         999    10
    5.8775   -2.8765   20.8312 O      0  0  0           1  1335
    9.1719    0.4041   22.9351 C      0  0  0         999    12
    8.3548    1.1307   23.9576 C      0  0  0         999    13
    8.4601    2.5252   24.0861 C      0  0  0         999    14
    7.6762    3.1586   25.0664 C      0  0  0         999    15
    6.8164    2.3748   25.8625 C      0  0  0         999    16
    6.7110    1.0320   25.7356 N      0  0  0           1  1823
    7.4740    0.4200   24.7984 C      0  0  0         999    18
    7.4914   -1.4088   22.0421 H      0  0  0         999    19
    7.6680    1.0736   19.3981 H      0  0  0         999    20
    4.9444   -0.9212   16.8083 H      0  0  0         999    21
    4.6817   -2.7152   18.4679 H      0  0  0         999    22
    6.4353   -2.6515   21.5794 H      0  0  0         999    23
    9.3711   -0.5991   23.2821 H      0  0  0         999    24
   10.1061    0.9249   22.7847 H      0  0  0         999    25
    9.1048    3.0781   23.4688 H      0  0  0         999    26
    7.7302    4.1983   25.2032 H      0  0  0         999    27
    6.2299    2.8560   26.5884 H      0  0  0         999    28
    7.4070   -0.6227   24.6943 H      0  0  0         999    29
  1  2  2  0
  2 12  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  5 20  1  0
  6  8  1  0
  6  7  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 23  1  0
 12 13  1  0
 12 24  1  0
 12 25  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 26  1  0
 15 16  1  0
 15 27  1  0
 16 17  2  0
 16 28  1  0
 17 18  1  0
 18 29  1  0
M  END
>  <Name>  (378)
BEN-DND-61647d40-18
 
>  <G-TOT>  (378)
-37.519
 
>  <RESIDUE_1>  (378)
GLY(143)A
 
>  <RESIDUE_2>  (378)
GLU(166)A
 
>  <RESIDUE_3>  (378)
GLN(189)A
 
>  <original SMILES>  (378)
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O
 
>  <ref_mols>  (378)
x0072_0
 
>  <ref_pdb>  (378)
x1093_0
 
$$$$
AGN-NEW-cce853d0-3
  THINK    52020    3D                        AGN-NEW-CCE853D0-3(10)
 
 42 43                        999 V2000
    4.5037    2.5572   24.4504 C      0  0  0         999     1
    4.9812    1.6836   25.3429 C      0  0  0         999     2
    6.3944    1.2015   25.2362 C      0  0  0         999     3
    6.8247    0.4095   26.0405 O      0  0  0           1  1823
    7.1909    1.6535   24.2376 N      0  0  0         999     5
    8.5409    1.1929   24.1358 C      0  0  0         999     6
    9.0481    0.2878   25.0846 C      0  0  0         999     7
    8.1739   -0.1949   26.1998 C      0  0  0         999     8
   10.3768   -0.1646   24.9866 C      0  0  0         999     9
   11.1992    0.2878   23.9398 C      0  0  0         999    10
   10.6922    1.1940   22.9894 C      0  0  0         999    11
   11.5671    1.6772   21.8749 C      0  0  0         999    12
    9.3632    1.6457   23.0868 C      0  0  0         999    13
    8.8237    2.6078   22.0747 C      0  0  0         999    14
    8.2104    1.8515   20.9377 C      0  0  0         999    15
    8.6472    0.7648   20.6413 O      0  0  0           1  1621
    7.1729    2.3817   20.2460 N      0  0  0         999    17
    6.5910    1.6548   19.1608 C      0  0  0         999    18
    5.5192    2.2021   18.4370 C      0  0  0         999    19
    4.9785    1.4438   17.3837 C      0  0  0         999    20
    5.5390    0.1831   17.0941 C      0  0  0         999    21
    6.5747   -0.3424   17.7880 N      0  0  0           1  1344
    7.0891    0.3833   18.8097 C      0  0  0         999    23
    8.4468   -0.2949   19.7456 Cl     0  0  0         999    24
    3.5125    2.8953   24.5252 H      0  0  0         999    25
    5.1200    2.9051   23.6747 H      0  0  0         999    26
    4.3649    1.3357   26.1185 H      0  0  0         999    27
    6.8454    2.2894   23.5918 H      0  0  0         999    28
    8.7279   -0.8787   26.8257 H      0  0  0         999    29
    7.8481    0.6484   26.7907 H      0  0  0         999    30
    7.3127   -0.7005   25.7888 H      0  0  0         999    31
   10.7545   -0.8406   25.6957 H      0  0  0         999    32
   12.1907   -0.0501   23.8669 H      0  0  0         999    33
   11.0134    2.3610   21.2486 H      0  0  0         999    34
   11.8938    0.8342   21.2841 H      0  0  0         999    35
   12.4279    2.1831   22.2867 H      0  0  0         999    36
    8.0728    3.2312   22.5371 H      0  0  0         999    37
    9.6267    3.2272   21.7033 H      0  0  0         999    38
    6.8249    3.2545   20.4870 H      0  0  0         999    39
    5.1332    3.1491   18.6753 H      0  0  0         999    40
    4.1705    1.8104   16.8221 H      0  0  0         999    41
    5.1334   -0.3746   16.3023 H      0  0  0         999    42
  1  2  2  0
  1 25  1  0
  1 26  1  0
  2  3  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 13  2  0
  7  8  1  0
  7  9  2  0
  8 29  1  0
  8 30  1  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
 11 13  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 14  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 16  2  0
 15 17  1  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 24  1  0
M  END
>  <Name>  (379)
AGN-NEW-cce853d0-3
 
>  <G-TOT>  (379)
-37.511
 
>  <RESIDUE_1>  (379)
SER(144)A
 
>  <RESIDUE_2>  (379)
GLU(166)A
 
>  <RESIDUE_3>  (379)
GLN(189)A
 
>  <original SMILES>  (379)
C=CC(=O)Nc1c(C)ccc(C)c1CC(=O)Nc1cccnc1Cl
 
>  <ref_mols>  (379)
x0434_0
 
>  <ref_pdb>  (379)
x1093_0
 
$$$$
RAF-POL-b61b4b25-5
  THINK    52020    3D                        RAF-POL-B61B4B25-5(1)
 
 33 35                        999 V2000
    5.3534    2.3640   16.1823 C      0  0  0         999     1
    5.7938    1.2990   17.1377 C      0  0  0         999     2
    5.0371    0.8391   18.1400 N      0  0  0         999     3
    5.8165   -0.1335   18.7776 C      0  0  0         999     4
    5.4095   -0.9449   19.9680 C      0  0  0         999     5
    6.5732   -1.2699   20.7329 N      0  0  0         999     6
    6.7798   -2.5294   21.5981 C      0  0  0         999     7
    6.1353   -3.5496   21.5426 O      0  0  0           1  1335
    7.9607   -2.2460   22.5467 N      0  0  0         999     9
    8.6964   -0.9979   22.0137 C      0  0  0         999    10
   10.1147   -1.3681   21.5326 C      0  0  0         999    11
   11.0974   -0.3288   22.1125 C      0  0  0         999    12
   10.2878    0.6203   23.0219 C      0  0  0         999    13
    8.8590    0.0534   23.1300 C      0  0  0         999    14
    7.8600   -0.4269   20.8489 C      0  0  0         999    15
    8.1598    0.5131   20.1520 O      0  0  0           1  1621
    7.0351   -0.2142   18.1117 C      0  0  0         999    17
    7.0128    0.6875   17.0844 O      0  0  0           1  1344
    6.1430    2.5546   15.4705 H      0  0  0         999    19
    4.4694    2.0327   15.6578 H      0  0  0         999    20
    5.1321    3.2696   16.7276 H      0  0  0         999    21
    4.7272   -0.3713   20.5778 H      0  0  0         999    22
    4.9262   -1.8532   19.6396 H      0  0  0         999    23
    8.1984   -2.7585   23.3352 H      0  0  0         999    24
   10.1500   -1.3359   20.4537 H      0  0  0         999    25
   10.3757   -2.3566   21.8807 H      0  0  0         999    26
   11.8531   -0.8325   22.6970 H      0  0  0         999    27
   11.5597    0.2302   21.3124 H      0  0  0         999    28
   10.7389    0.6536   24.0027 H      0  0  0         999    29
   10.2614    1.6111   22.5928 H      0  0  0         999    30
    8.1423    0.8483   22.9858 H      0  0  0         999    31
    8.7142   -0.4062   24.0966 H      0  0  0         999    32
    7.8310   -0.8543   18.3551 H      0  0  0         999    33
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  1  0
  5 22  1  0
  5 23  1  0
  6  7  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 10 14  1  0
 10 15  1  0
 11 12  1  0
 11 25  1  0
 11 26  1  0
 12 13  1  0
 12 27  1  0
 12 28  1  0
 13 14  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 16  2  0
 17 18  1  0
 17 33  1  0
M  END
>  <Name>  (380)
RAF-POL-b61b4b25-5
 
>  <G-TOT>  (380)
-37.505
 
>  <RESIDUE_1>  (380)
GLY(143)A
 
>  <RESIDUE_2>  (380)
SER(144)A
 
>  <RESIDUE_3>  (380)
GLU(166)A
 
>  <original SMILES>  (380)
Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1
 
>  <ref_mols>  (380)
x0967_0
 
>  <ref_pdb>  (380)
x1093_0
 
$$$$
MED-UNK-28939ac5-2
  THINK    52020    3D                        MED-UNK-28939AC5-2(1)
 
 35 37                        999 V2000
    5.7044   -6.8560   21.6736 N      0  0  0           1  1309
    6.2204   -5.7271   21.1300 C      0  0  0         999     2
    5.7238   -5.2469   20.1390 O      0  0  0         999     3
    7.4104   -5.0793   21.7667 C      0  1  0         999     4
    8.2782   -6.1535   22.4546 C      0  0  0         999     5
    8.5996   -5.6599   23.8812 C      0  1  0         999     6
    8.1503   -6.6069   24.8198 O      0  0  0           1   331
    7.8499   -4.3269   24.0924 C      0  0  0         999     8
    6.9425   -4.1054   22.8669 C      0  2  0         999     9
    7.0871   -2.6958   22.3837 C      0  0  0         999    10
    6.0911   -1.9839   21.7590 C      0  0  0         999    11
    6.5914   -0.4340   21.3492 S      0  0  0         999    12
    8.1327   -0.6489   21.9797 C      0  0  0         999    13
    9.1996    0.4010   21.9613 C      0  0  0         999    14
   10.4100    0.1223   22.4980 N      0  0  0         999    15
   11.3380    1.1041   22.4572 C      0  0  0         999    16
   11.0589    2.3641   21.8719 C      0  0  0         999    17
    9.8493    2.6439   21.3396 N      0  0  0           1  1621
    8.9183    1.6625   21.3826 C      0  0  0         999    19
    8.2975   -1.9050   22.5147 C      0  0  0         999    20
    4.9335   -7.2816   21.2669 H      0  0  0         999    21
    6.1061   -7.2385   22.4694 H      0  0  0         999    22
    7.9898   -4.5517   21.0236 H      0  0  0         999    23
    9.1969   -6.2839   21.9020 H      0  0  0         999    24
    7.7397   -7.0885   22.5006 H      0  0  0         999    25
    9.6633   -5.5075   23.9893 H      0  0  0         999    26
    8.3644   -6.2713   25.6934 H      0  0  0         999    27
    7.2442   -4.3900   24.9843 H      0  0  0         999    28
    8.5565   -3.5150   24.1814 H      0  0  0         999    29
    5.9132   -4.3051   23.1262 H      0  0  0         999    30
    5.1323   -2.3636   21.5616 H      0  0  0         999    31
   12.2881    0.9291   22.8687 H      0  0  0         999    32
   11.8100    3.0975   21.8516 H      0  0  0         999    33
    7.9660    1.8404   20.9778 H      0  0  0         999    34
    9.1842   -2.2477   22.9605 H      0  0  0         999    35
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6  8  1  0
  6 26  1  0
  7 27  1  0
  8  9  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 18 19  2  0
 19 34  1  0
 20 35  1  0
M  END
>  <Name>  (381)
MED-UNK-28939ac5-2
 
>  <G-TOT>  (381)
-37.488
 
>  <RESIDUE_1>  (381)
CYS(44)A
 
>  <RESIDUE_2>  (381)
ASN(142)A
 
>  <RESIDUE_3>  (381)
GLU(166)A
 
>  <original SMILES>  (381)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1
 
>  <ref_mols>  (381)
x0874_0
 
>  <ref_pdb>  (381)
x1093_0
 
$$$$
SID-ELM-b654bfa2-21
  THINK    52020    3D                        SID-ELM-B654BFA2-21(1)
 
 36 37                        999 V2000
    6.3414   -0.4739   17.6369 N      0  0  0           1  1344
    6.4743   -1.0889   18.9210 C      0  0  0         999     2
    5.8032   -2.2943   19.2111 C      0  0  0         999     3
    5.8862   -2.9166   20.4094 N      0  0  0           1  1335
    6.6503   -2.3454   21.3711 C      0  0  0         999     5
    6.7388   -2.9619   22.6026 F      0  0  0         999     6
    7.3585   -1.1444   21.1610 C      0  0  0         999     7
    8.1549   -0.5852   22.2088 N      0  0  0         999     8
    8.8313    0.5706   22.0025 C      0  0  0         999     9
    8.7615    1.1287   20.9334 O      0  0  0           1  1621
    9.6649    1.1561   23.0994 C      0  0  0         999    11
   11.0851    0.6134   23.0090 C      0  0  0         999    12
   11.9282    1.2117   24.1275 C      0  0  0         999    13
   13.3425    0.6496   24.0713 C      0  0  0         999    14
   13.3081   -0.8643   24.2339 C      0  0  0         999    15
   12.4831   -1.4896   23.1170 C      0  0  0         999    16
   11.0576   -0.9553   23.1607 C      0  0  0         999    17
    7.2763   -0.5015   19.9152 C      0  0  0         999    18
    6.8068    0.3555   17.4459 H      0  0  0         999    19
    5.7860   -0.8861   16.9568 H      0  0  0         999    20
    5.2109   -2.7298   18.4614 H      0  0  0         999    21
    8.2109   -1.0333   23.0673 H      0  0  0         999    22
    9.6848    2.2313   22.9999 H      0  0  0         999    23
    9.2387    0.8911   24.0558 H      0  0  0         999    24
   11.5129    0.8770   22.0530 H      0  0  0         999    25
   11.9646    2.2851   24.0135 H      0  0  0         999    26
   11.4834    0.9677   25.0809 H      0  0  0         999    27
   13.9315    1.0820   24.8666 H      0  0  0         999    28
   13.7888    0.8975   23.1196 H      0  0  0         999    29
   14.3155   -1.2516   24.1949 H      0  0  0         999    30
   12.8659   -1.1121   25.1876 H      0  0  0         999    31
   12.4674   -2.5623   23.2408 H      0  0  0         999    32
   12.9279   -1.2456   22.1636 H      0  0  0         999    33
   10.4880   -1.3846   22.3497 H      0  0  0         999    34
   10.6009   -1.2196   24.1031 H      0  0  0         999    35
    7.7980    0.3911   19.7318 H      0  0  0         999    36
  1  2  1  0
  1 19  1  0
  1 20  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  3 21  1  0
  4  5  1  0
  5  7  2  0
  5  6  1  0
  7 18  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 23  1  0
 11 24  1  0
 12 13  1  0
 12 17  1  0
 12 25  1  0
 13 14  1  0
 13 26  1  0
 13 27  1  0
 14 15  1  0
 14 28  1  0
 14 29  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
M  END
>  <Name>  (382)
SID-ELM-b654bfa2-21
 
>  <G-TOT>  (382)
-37.472
 
>  <RESIDUE_1>  (382)
GLY(143)A
 
>  <RESIDUE_2>  (382)
SER(144)A
 
>  <RESIDUE_3>  (382)
GLU(166)A
 
>  <original SMILES>  (382)
Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (382)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (382)
x1093_0
 
$$$$
NIM-UNI-bb9030bf-13
  THINK    52020    3D                        NIM-UNI-BB9030BF-13(15)
 
 37 38                        999 V2000
    9.8985    2.8946   22.4596 C      0  0  0         999     1
    8.5800    2.8283   22.2490 C      0  0  0         999     2
    7.9844    1.6148   21.6052 C      0  0  0         999     3
    8.6958    0.6977   21.2704 O      0  0  0           1  1621
    6.6467    1.5454   21.3985 N      0  0  0         999     5
    6.0892    0.3811   20.7823 C      0  1  0         999     6
    6.9294   -0.8109   21.1203 C      0  0  0         999     7
    7.8539   -1.1206   20.4067 O      0  0  0         999     8
    6.6530   -1.5427   22.2268 N      0  0  0         999     9
    7.4632   -2.6791   22.5386 C      0  0  0         999    10
    6.8723   -3.8933   21.8924 C      0  0  0         999    11
    6.1332   -3.9200   20.7066 N      0  0  0           1  1309
    5.7430   -5.2316   20.4241 C      0  0  0         999    13
    6.2484   -6.0427   21.4396 C      0  0  0         999    14
    6.9600   -5.2032   22.3650 C      0  0  0         999    15
    6.0587    0.5711   19.2976 C      0  0  0         999    16
    5.9238    1.8583   18.7518 C      0  0  0         999    17
    5.8939    1.9815   17.3515 C      0  0  0         999    18
    6.0124    0.8190   16.5624 C      0  0  0         999    19
    6.1473   -0.4205   17.0876 N      0  0  0           1  1344
    6.1654   -0.5411   18.4368 C      0  0  0         999    21
   10.3164    3.7457   22.9110 H      0  0  0         999    22
   10.5167    2.0950   22.1736 H      0  0  0         999    23
    7.9619    3.6277   22.5352 H      0  0  0         999    24
    6.0721    2.2798   21.6659 H      0  0  0         999    25
    5.0841    0.2279   21.1462 H      0  0  0         999    26
    5.9120   -1.2974   22.8026 H      0  0  0         999    27
    8.4632   -2.5218   22.1617 H      0  0  0         999    28
    7.4966   -2.8178   23.6094 H      0  0  0         999    29
    5.9230   -3.1451   20.1621 H      0  0  0         999    30
    5.1741   -5.5476   19.6000 H      0  0  0         999    31
    6.1308   -7.0832   21.5147 H      0  0  0         999    32
    7.4544   -5.5181   23.2362 H      0  0  0         999    33
    5.8476    2.7031   19.3709 H      0  0  0         999    34
    5.7850    2.9239   16.9008 H      0  0  0         999    35
    5.9949    0.9201   15.5174 H      0  0  0         999    36
    6.2628   -1.4983   18.8578 H      0  0  0         999    37
  1  2  2  0
  1 22  1  0
  1 23  1  0
  2  3  1  0
  2 24  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 16  1  0
  6 26  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 15  2  0
 11 12  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 21 37  1  0
M  END
>  <Name>  (383)
NIM-UNI-bb9030bf-13
 
>  <G-TOT>  (383)
-37.442
 
>  <RESIDUE_1>  (383)
ASN(142)A
 
>  <RESIDUE_2>  (383)
SER(144)A
 
>  <RESIDUE_3>  (383)
GLU(166)A
 
>  <original SMILES>  (383)
C=CC(=O)NC(C(=O)NCc1ccc[nH]1)c1cccnc1
 
>  <ref_mols>  (383)
x0434_0
 
>  <ref_pdb>  (383)
x1093_0
 
$$$$
WAR-XCH-b72a1bbc-43
  THINK    52020    3D                        WAR-XCH-B72A1BBC-43(34)
 
 50 52                        999 V2000
   12.0484    9.8334   26.4420 C      0  0  0         999     1
   11.7385    8.5714   25.6990 C      0  0  0         999     2
   10.4208    8.0826   25.6612 C      0  0  0         999     3
   10.1293    6.8959   24.9638 C      0  0  0         999     4
   11.1552    6.1971   24.3038 C      0  0  0         999     5
   10.8584    4.9910   23.5951 N      0  0  0           3  1624
    9.5165    4.4986   23.5524 C      0  0  0         999     7
    9.2895    3.7419   22.2504 C      0  2  0         999     8
   10.2679    2.5550   22.1796 C      0  0  0         999     9
    9.9144    1.5110   21.1014 C      0  0  0         999    10
    8.4932    1.1425   21.1552 N      0  0  0         999    11
    8.0661   -0.2170   21.2750 C      0  0  0         999    12
    9.0182   -1.2478   21.3618 C      0  0  0         999    13
    8.5991   -2.5858   21.4789 C      0  0  0         999    14
    7.2278   -2.8941   21.5089 C      0  0  0         999    15
    6.6878   -4.6202   21.6598 S      0  0  0         999    16
    6.5320   -4.9987   23.2510 N      0  0  0           1  1309
    7.6734   -5.4722   21.0702 O      0  0  0           1   312
    5.4342   -4.7961   20.9944 O      0  0  0         999   312
    6.2737   -1.8626   21.4219 C      0  0  0         999    20
    6.6927   -0.5244   21.3059 C      0  0  0         999    21
    7.5388    2.2547   21.0786 C      0  0  0         999    22
    7.8174    3.3066   22.1711 C      0  0  0         999    23
   12.4749    6.6857   24.3411 C      0  0  0         999    24
   12.7663    7.8729   25.0376 C      0  0  0         999    25
   13.1029   10.0524   26.3621 H      0  0  0         999    26
   11.7853    9.7109   27.4823 H      0  0  0         999    27
   11.4787   10.6482   26.0203 H      0  0  0         999    28
    9.6537    8.6036   26.1538 H      0  0  0         999    29
    9.1446    6.5320   24.9364 H      0  0  0         999    30
   11.5673    4.5071   23.1434 H      0  0  0         999    31
    9.3520    3.8332   24.3872 H      0  0  0         999    32
    8.8269    5.3276   23.6118 H      0  0  0         999    33
    9.4962    4.4075   21.4252 H      0  0  0         999    34
   11.2630    2.9305   21.9926 H      0  0  0         999    35
   10.2687    2.0610   23.1399 H      0  0  0         999    36
   10.5171    0.6274   21.2504 H      0  0  0         999    37
   10.1328    1.9245   20.1278 H      0  0  0         999    38
   10.0427   -1.0189   21.3396 H      0  0  0         999    39
    9.3112   -3.3548   21.5436 H      0  0  0         999    40
    6.2346   -5.9485   23.3489 H      0  0  0         999    41
    7.4131   -4.8784   23.7082 H      0  0  0         999    42
    5.2493   -2.0919   21.4435 H      0  0  0         999    43
    5.9809    0.2449   21.2426 H      0  0  0         999    44
    6.5359    1.8723   21.1998 H      0  0  0         999    45
    7.6219    2.7236   20.1093 H      0  0  0         999    46
    7.2026    4.1756   21.9883 H      0  0  0         999    47
    7.5361    2.8869   23.1257 H      0  0  0         999    48
   13.2419    6.1640   23.8491 H      0  0  0         999    49
   13.7504    8.2379   25.0641 H      0  0  0         999    50
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 25  2  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4 30  1  0
  5 24  2  0
  5  6  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 23  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  0
 10 11  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 40  1  0
 15 20  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 17 41  1  0
 17 42  1  0
 20 21  1  0
 20 43  1  0
 21 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 50  1  0
M  END
>  <Name>  (384)
WAR-XCH-b72a1bbc-43
 
>  <G-TOT>  (384)
-37.422
 
>  <RESIDUE_1>  (384)
HIS(41)A
 
>  <RESIDUE_2>  (384)
ASN(142)A
 
>  <RESIDUE_3>  (384)
GLU(166)A
 
>  <original SMILES>  (384)
Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
 
>  <ref_mols>  (384)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (384)
x1093_0
 
$$$$
LON-WEI-b8d98729-31
  THINK    52020    3D                        LON-WEI-B8D98729-31(1)
 
 50 52                        999 V2000
    5.6964   -1.1334   18.7421 C      0  0  0         999     1
    6.0879   -0.8225   19.9820 C      0  0  0         999     2
    6.3663   -1.9076   20.9750 C      0  0  0         999     3
    6.2350   -3.0656   20.6572 O      0  0  0           1  1335
    6.7654   -1.5909   22.2306 N      0  0  0         999     5
    7.0319   -2.6274   23.1790 C      0  0  0         999     6
    6.8785   -3.9753   22.8095 C      0  0  0         999     7
    7.1395   -4.9956   23.7426 C      0  0  0         999     8
    7.5542   -4.6686   25.0457 C      0  0  0         999     9
    7.8481   -5.5765   26.0757 N      0  0  0         999    10
    8.2048   -4.9090   27.1625 C      0  0  0         999    11
    8.2034   -3.2309   27.0035 S      0  0  0         999    12
    7.7043   -3.3475   25.4073 C      0  0  0         999    13
    7.4479   -2.2991   24.4831 C      0  0  0         999    14
    6.9200   -0.2200   22.6073 C      0  1  0         999    15
    8.3197    0.2264   22.3202 C      0  0  0         999    16
    8.5830    0.7013   21.2412 O      0  0  0           1  1621
    9.2840    0.0989   23.2636 N      0  0  0         999    18
   10.6193    0.5272   22.9836 C      0  0  0         999    19
   11.5031    0.2767   24.1984 C      0  0  0         999    20
   11.1618   -0.2537   21.7940 C      0  0  0         999    21
   10.6168    2.0146   22.6560 C      0  0  0         999    22
    6.6414   -0.0722   24.0708 C      0  0  0         999    23
    5.7368   -0.9358   24.7093 C      0  0  0         999    24
    5.5049   -0.7501   26.0835 C      0  0  0         999    25
    6.1943    0.2783   26.7578 C      0  0  0         999    26
    7.0697    1.1073   26.1441 N      0  0  0           1  1823
    7.2854    0.9354   24.8178 C      0  0  0         999    28
    5.5016   -0.3714   18.0465 H      0  0  0         999    29
    5.5837   -2.1396   18.4638 H      0  0  0         999    30
    6.2007    0.1836   20.2602 H      0  0  0         999    31
    6.5690   -4.2207   21.8368 H      0  0  0         999    32
    7.0247   -6.0018   23.4656 H      0  0  0         999    33
    8.4691   -5.3899   28.0576 H      0  0  0         999    34
    7.5667   -1.2956   24.7684 H      0  0  0         999    35
    6.2260    0.3879   22.0458 H      0  0  0         999    36
    9.0685   -0.2830   24.1289 H      0  0  0         999    37
   11.1268    0.8264   25.0486 H      0  0  0         999    38
   12.5105    0.5992   23.9809 H      0  0  0         999    39
   11.5064   -0.7788   24.4274 H      0  0  0         999    40
   10.5418   -0.0829   20.9263 H      0  0  0         999    41
   12.1703    0.0703   21.5828 H      0  0  0         999    42
   11.1662   -1.3077   22.0293 H      0  0  0         999    43
    9.9922    2.2020   21.7951 H      0  0  0         999    44
   11.6257    2.3360   22.4432 H      0  0  0         999    45
   10.2358    2.5671   23.5021 H      0  0  0         999    46
    5.2481   -1.6973   24.1766 H      0  0  0         999    47
    4.8295   -1.3670   26.5990 H      0  0  0         999    48
    6.0201    0.4068   27.7853 H      0  0  0         999    49
    7.9572    1.5766   24.3278 H      0  0  0         999    50
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  7 32  1  0
  8  9  2  0
  8 33  1  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  2  0
 14 35  1  0
 15 16  1  0
 15 23  1  0
 15 36  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 37  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 25 48  1  0
 26 27  2  0
 26 49  1  0
 27 28  1  0
 28 50  1  0
M  END
>  <Name>  (385)
LON-WEI-b8d98729-31
 
>  <G-TOT>  (385)
-37.384
 
>  <RESIDUE_1>  (385)
GLY(143)A
 
>  <RESIDUE_2>  (385)
GLU(166)A
 
>  <RESIDUE_3>  (385)
GLN(189)A
 
>  <original SMILES>  (385)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (385)
x0072_0
 
>  <ref_pdb>  (385)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-1
  THINK    52020    3D                        GAB-REV-70CC3CA5-1(1)
 
 43 45                        999 V2000
   13.2630    0.0001   23.1164 C      0  0  0         999     1
   12.9712    1.3641   22.5730 C      0  0  0         999     2
   13.9725    2.3493   22.5134 C      0  0  0         999     3
   13.6521    3.6151   21.9818 C      0  0  0         999     4
   12.4184    3.9357   21.5286 N      0  0  0         999     5
   11.4506    2.9903   21.5956 C      0  0  0         999     6
   11.6891    1.6983   22.1075 C      0  0  0         999     7
   10.6331    0.7351   22.1521 N      0  0  0         999     8
    9.3979    1.0626   21.7016 C      0  0  0         999     9
    9.1887    2.1683   21.2622 O      0  0  0           1  1621
    8.2924    0.0542   21.7483 C      0  0  0         999    11
    7.6006    0.1561   22.9956 N      0  0  0         999    12
    7.5289    1.4202   23.6602 C      0  0  0         999    13
    6.9850   -0.9978   23.5740 C      0  0  0         999    14
    6.3062   -0.8918   24.8007 C      0  0  0         999    15
    5.7010   -2.0265   25.3714 C      0  0  0         999    16
    5.7742   -3.2681   24.7159 C      0  0  0         999    17
    6.4536   -3.3753   23.4876 C      0  0  0         999    18
    6.5331   -4.6969   22.7891 C      0  0  0         999    19
    7.1638   -4.9741   21.5735 N      0  0  0           1  1309
    7.0455   -6.2512   21.2063 N      0  0  0           1   312
    6.3406   -6.8594   22.1904 C      0  0  0         999    22
    5.9932   -5.9101   23.2149 C      0  0  0         999    23
    7.0580   -2.2403   22.9164 C      0  0  0         999    24
   12.3689   -0.6045   23.0762 H      0  0  0         999    25
   13.5927    0.0852   24.1413 H      0  0  0         999    26
   14.0388   -0.4645   22.5259 H      0  0  0         999    27
   14.9428    2.1457   22.8593 H      0  0  0         999    28
   14.4070    4.3435   21.9353 H      0  0  0         999    29
   10.4869    3.2284   21.2536 H      0  0  0         999    30
   10.8011   -0.1528   22.5049 H      0  0  0         999    31
    7.6021    0.2411   20.9389 H      0  0  0         999    32
    8.7062   -0.9382   21.6463 H      0  0  0         999    33
    6.9742    1.3163   24.5811 H      0  0  0         999    34
    8.5277    1.7666   23.8805 H      0  0  0         999    35
    7.0330    2.1353   23.0204 H      0  0  0         999    36
    6.2509    0.0350   25.2913 H      0  0  0         999    37
    5.1944   -1.9460   26.2876 H      0  0  0         999    38
    5.3224   -4.1148   25.1420 H      0  0  0         999    39
    7.6379   -4.3080   21.0515 H      0  0  0         999    40
    6.0846   -7.8776   22.2039 H      0  0  0         999    41
    5.4495   -6.0920   24.0945 H      0  0  0         999    42
    7.5635   -2.3201   21.9996 H      0  0  0         999    43
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 14  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 24  2  0
 15 16  2  0
 15 37  1  0
 16 17  1  0
 16 38  1  0
 17 18  2  0
 17 39  1  0
 18 19  1  0
 18 24  1  0
 19 23  2  0
 19 20  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 22 23  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (386)
GAB-REV-70cc3ca5-1
 
>  <G-TOT>  (386)
-37.382
 
>  <RESIDUE_1>  (386)
HIS(41)A
 
>  <RESIDUE_2>  (386)
ASN(142)A
 
>  <RESIDUE_3>  (386)
GLU(166)A
 
>  <original SMILES>  (386)
Cc1ccncc1NC(=O)CN(C)c1cccc(-c2ccn[nH]2)c1
 
>  <ref_mols>  (386)
x0107_0
 
>  <ref_pdb>  (386)
x1093_0
 
$$$$
NIC-BIO-96ee2ca4-1
  THINK    52020    3D                        NIC-BIO-96EE2CA4-1(1)
 
 46 48                        999 V2000
    8.0343   -0.2221   17.9027 C      0  0  0         999     1
    6.7643    0.4158   17.4323 C      0  0  0         999     2
    6.7414    1.0416   16.3993 O      0  0  0           1  1344
    5.5973    0.2794   18.2064 O      0  0  0         999     4
    5.9274   -0.4906   19.3369 C      0  0  0         999     5
    7.3866   -0.2664   19.7117 C      0  2  0         999     6
    7.6056    1.2286   20.0293 C      0  0  0         999     7
    8.9150    1.4432   20.6577 N      0  0  0           1  1621
    9.0297    2.8382   21.0363 C      0  0  0         999     9
    9.2057    0.6088   21.8298 C      0  0  0         999    10
    9.0486   -0.8869   21.4631 C      0  0  0         999    11
    7.7283   -1.1206   20.8582 N      0  0  0         999    12
    6.8792   -2.0655   21.3290 C      0  0  0         999    13
    5.8031   -2.2261   20.8040 O      0  0  0         999    14
    7.2745   -2.9105   22.4997 C      0  0  0         999    15
    6.6221   -4.2537   22.3945 C      0  0  0         999    16
    6.2828   -4.9102   21.2120 C      0  0  0         999    17
    5.6946   -6.1268   21.5659 N      0  0  0           1  1309
    5.6660   -6.2491   22.9579 C      0  0  0         999    19
    5.1884   -7.2604   23.7189 N      0  0  0         999    20
    5.2679   -7.1355   25.0654 C      0  0  0         999    21
    5.8334   -6.0040   25.6884 C      0  0  0         999    22
    6.3338   -4.9567   24.8979 C      0  0  0         999    23
    6.2411   -5.0819   23.5007 C      0  0  0         999    24
    7.8591   -0.7331   18.8377 H      0  0  0         999    25
    8.7866    0.5396   18.0459 H      0  0  0         999    26
    8.3763   -0.9312   17.1633 H      0  0  0         999    27
    5.2963   -0.2006   20.1641 H      0  0  0         999    28
    5.7708   -1.5362   19.1163 H      0  0  0         999    29
    8.0090   -0.5409   18.8729 H      0  0  0         999    30
    7.5514    1.7995   19.1142 H      0  0  0         999    31
    6.8309    1.5646   20.7027 H      0  0  0         999    32
    9.9879    3.0169   21.5013 H      0  0  0         999    33
    8.2421    3.0862   21.7323 H      0  0  0         999    34
    8.9378    3.4567   20.1558 H      0  0  0         999    35
   10.2179    0.7927   22.1583 H      0  0  0         999    36
    8.5193    0.8569   22.6257 H      0  0  0         999    37
    9.1445   -1.4866   22.3559 H      0  0  0         999    38
    9.8191   -1.1663   20.7596 H      0  0  0         999    39
    6.9580   -2.4285   23.4127 H      0  0  0         999    40
    8.3477   -3.0315   22.5100 H      0  0  0         999    41
    6.4402   -4.5554   20.2363 H      0  0  0         999    42
    5.3569   -6.7867   20.9405 H      0  0  0         999    43
    4.8943   -7.9101   25.6676 H      0  0  0         999    44
    5.8801   -5.9450   26.7357 H      0  0  0         999    45
    6.7644   -4.1058   25.3374 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 12  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 10  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 38  1  0
 11 39  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 42  1  0
 18 19  1  0
 18 43  1  0
 19 24  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
M  END
>  <Name>  (387)
NIC-BIO-96ee2ca4-1
 
>  <G-TOT>  (387)
-37.252
 
>  <RESIDUE_1>  (387)
ASN(142)A
 
>  <RESIDUE_2>  (387)
SER(144)A
 
>  <RESIDUE_3>  (387)
GLU(166)A
 
>  <original SMILES>  (387)
CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
 
>  <ref_mols>  (387)
x1093_0
 
>  <ref_pdb>  (387)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-22
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-22(1)
 
 54 56                        999 V2000
    6.4832    2.0120   21.1110 C      0  0  0         999     1
    6.7998    0.8425   21.6761 C      0  0  0         999     2
    8.1844    0.2920   21.5322 C      0  0  0         999     3
    9.0156    0.9045   20.9054 O      0  0  0           1  1621
    8.5052   -0.8934   22.1049 N      0  0  0         999     5
    9.8303   -1.4114   21.9620 C      0  2  0         999     6
   10.8601   -0.2589   21.8292 C      0  0  0         999     7
   11.4924   -0.6569   23.1134 N      0  0  0         999     8
   11.3718    0.4071   24.0911 C      0  0  0         999     9
   12.0495    1.6881   23.6133 C      0  0  0         999    10
   12.7320    0.8076   24.6556 C      0  0  0         999    11
   10.4592   -1.7033   23.3494 C      0  0  0         999    12
    7.5242   -1.6219   22.8478 C      0  2  0         999    13
    7.8055   -3.0888   22.7495 C      0  0  0         999    14
    8.9446   -3.4681   22.6148 O      0  0  0         999    15
    6.7905   -3.9843   22.8109 N      0  0  0           1  1309
    7.0655   -5.3844   22.7163 C      0  0  0         999    17
    5.7643   -6.1698   22.8124 C      0  0  0         999    18
    7.9899   -5.7962   23.8546 C      0  0  0         999    19
    7.7396   -5.6801   21.3830 C      0  0  0         999    20
    7.5744   -1.2012   24.2836 C      0  0  0         999    21
    8.4125   -1.8729   25.1884 C      0  0  0         999    22
    8.4177   -1.4430   26.5271 C      0  0  0         999    23
    7.5978   -0.3576   26.8972 C      0  0  0         999    24
    6.7938    0.2928   26.0247 N      0  0  0           1  1823
    6.7806   -0.1278   24.7371 C      0  0  0         999    26
    5.5119    2.3981   21.2118 H      0  0  0         999    27
    7.2057    2.5445   20.5660 H      0  0  0         999    28
    6.0772    0.3099   22.2208 H      0  0  0         999    29
    9.9353   -2.2044   21.2364 H      0  0  0         999    30
   11.5307   -0.4419   21.0028 H      0  0  0         999    31
   10.4239    0.7290   21.8367 H      0  0  0         999    32
   10.4929    0.4653   24.7159 H      0  0  0         999    33
   12.4918    1.5628   22.6362 H      0  0  0         999    34
   11.6472    2.6480   23.9018 H      0  0  0         999    35
   13.5301    0.2237   24.2213 H      0  0  0         999    36
   12.8104    1.1478   25.6777 H      0  0  0         999    37
   10.9090   -2.6850   23.3641 H      0  0  0         999    38
    9.8054   -1.5016   24.1850 H      0  0  0         999    39
    6.5429   -1.4159   22.4467 H      0  0  0         999    40
    5.8774   -3.6756   22.9191 H      0  0  0         999    41
    5.1008   -5.8852   22.0091 H      0  0  0         999    42
    5.9777   -7.2262   22.7433 H      0  0  0         999    43
    5.2893   -5.9617   23.7598 H      0  0  0         999    44
    8.9166   -5.2446   23.7958 H      0  0  0         999    45
    8.1974   -6.8536   23.7826 H      0  0  0         999    46
    7.5092   -5.5890   24.7992 H      0  0  0         999    47
    8.6640   -5.1271   21.3058 H      0  0  0         999    48
    7.9481   -6.7376   21.3140 H      0  0  0         999    49
    7.0811   -5.3916   20.5771 H      0  0  0         999    50
    9.0171   -2.6719   24.8747 H      0  0  0         999    51
    9.0221   -1.9226   27.2392 H      0  0  0         999    52
    7.6114   -0.0388   27.8974 H      0  0  0         999    53
    6.1559    0.3640   24.0513 H      0  0  0         999    54
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 12  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
  9 11  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 14  1  0
 13 21  1  0
 13 40  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 41  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 51  1  0
 23 24  1  0
 23 52  1  0
 24 25  2  0
 24 53  1  0
 25 26  1  0
 26 54  1  0
M  END
>  <Name>  (388)
ERI-UCB-fbdd3ea1-22
 
>  <G-TOT>  (388)
-37.214
 
>  <RESIDUE_1>  (388)
ASN(142)A
 
>  <RESIDUE_2>  (388)
GLU(166)A
 
>  <RESIDUE_3>  (388)
GLN(189)A
 
>  <original SMILES>  (388)
C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (388)
x0072_0
 
>  <ref_pdb>  (388)
x1093_0
 
$$$$
ZAC-WAB-3baddbb3-1
  THINK    52020    3D                        ZAC-WAB-3BADDBB3-1(1)
 
 48 49                        999 V2000
    5.4346   -5.6527   22.7245 C      0  0  0         999     1
    6.4166   -5.1650   21.2781 S      0  0  0         999     2
    7.2328   -6.2674   20.8739 O      0  0  0           1   312
    5.5457   -4.7912   20.2073 O      0  0  0         999     4
    7.3840   -3.8974   21.6741 N      0  0  0           1  1309
    6.5762   -2.7723   22.1033 C      0  0  0         999     6
    7.4731   -1.5973   22.4704 C      0  0  0         999     7
    8.3027   -1.1785   21.2639 C      0  1  0         999     8
    9.1810   -0.0237   21.6328 C      0  0  0         999     9
    8.7811    1.1078   21.4940 O      0  0  0           1  1621
   10.4246   -0.2476   22.1224 N      0  0  0         999    11
   11.2635    0.8555   22.4747 C      0  0  0         999    12
   12.5532    0.6291   22.9826 C      0  0  0         999    13
   13.3351    1.7477   23.3201 C      0  0  0         999    14
   12.8002    3.0372   23.1241 C      0  0  0         999    15
   11.5598    3.2558   22.6302 N      0  0  0         999    16
   10.8020    2.1781   22.3148 C      0  0  0         999    17
    7.3736   -0.7652   20.1300 C      0  0  0         999    18
    6.5091    0.4038   20.5840 C      0  0  0         999    19
    5.5999    0.8515   19.4473 C      0  0  0         999    20
    6.4367    1.2904   18.2528 C      0  0  0         999    21
    7.3002    0.1332   17.7686 C      0  0  0         999    22
    8.2316   -0.3241   18.8833 C      0  0  0         999    23
    4.8118   -4.8298   23.0428 H      0  0  0         999    24
    4.8104   -6.4952   22.4659 H      0  0  0         999    25
    6.0977   -5.9323   23.5300 H      0  0  0         999    26
    7.9974   -4.1676   22.4163 H      0  0  0         999    27
    5.9914   -3.0592   22.9647 H      0  0  0         999    28
    5.9139   -2.4806   21.3017 H      0  0  0         999    29
    6.8617   -0.7665   22.7904 H      0  0  0         999    30
    8.1323   -1.8877   23.2750 H      0  0  0         999    31
    8.9152   -2.0081   20.9428 H      0  0  0         999    32
   10.7455   -1.1561   22.2338 H      0  0  0         999    33
   12.9223   -0.3461   23.1064 H      0  0  0         999    34
   14.3016    1.6247   23.7118 H      0  0  0         999    35
   13.3926    3.8676   23.3731 H      0  0  0         999    36
    9.8346    2.3337   21.9370 H      0  0  0         999    37
    6.7421   -1.5979   19.8580 H      0  0  0         999    38
    5.9056    0.0972   21.4257 H      0  0  0         999    39
    7.1445    1.2257   20.8793 H      0  0  0         999    40
    4.9903    1.6784   19.7807 H      0  0  0         999    41
    4.9613    0.0311   19.1551 H      0  0  0         999    42
    5.7824    1.6077   17.4544 H      0  0  0         999    43
    7.0720    2.1139   18.5439 H      0  0  0         999    44
    7.8872    0.4546   16.9208 H      0  0  0         999    45
    6.6648   -0.6887   17.4731 H      0  0  0         999    46
    8.8209   -1.1608   18.5387 H      0  0  0         999    47
    8.8860    0.4882   19.1638 H      0  0  0         999    48
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 18  1  0
  8 32  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 17 37  1  0
 18 19  1  0
 18 23  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
M  END
>  <Name>  (389)
ZAC-WAB-3baddbb3-1
 
>  <G-TOT>  (389)
-37.164
 
>  <RESIDUE_1>  (389)
HIS(41)A
 
>  <RESIDUE_2>  (389)
ASN(142)A
 
>  <RESIDUE_3>  (389)
GLU(166)A
 
>  <original SMILES>  (389)
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1
 
>  <ref_mols>  (389)
x0072_0,x0678_0
 
>  <ref_pdb>  (389)
x1093_0
 
$$$$
ZAC-WAB-d55a3c2e-2
  THINK    52020    3D                        ZAC-WAB-D55A3C2E-2(1)
 
 48 49                        999 V2000
    5.4346   -5.6527   22.7245 C      0  0  0         999     1
    6.4166   -5.1650   21.2781 S      0  0  0         999     2
    7.2328   -6.2674   20.8739 O      0  0  0           1   312
    5.5457   -4.7912   20.2073 O      0  0  0         999     4
    7.3840   -3.8974   21.6741 N      0  0  0           1  1309
    6.5762   -2.7723   22.1033 C      0  0  0         999     6
    7.4731   -1.5973   22.4704 C      0  0  0         999     7
    8.3027   -1.1785   21.2639 C      0  1  0         999     8
    9.1810   -0.0237   21.6328 C      0  0  0         999     9
    8.7811    1.1078   21.4940 O      0  0  0           1  1621
   10.4246   -0.2476   22.1224 N      0  0  0         999    11
   11.2635    0.8555   22.4747 C      0  0  0         999    12
   12.5532    0.6291   22.9826 C      0  0  0         999    13
   13.3351    1.7477   23.3201 C      0  0  0         999    14
   12.8002    3.0372   23.1241 C      0  0  0         999    15
   11.5598    3.2558   22.6302 N      0  0  0         999    16
   10.8020    2.1781   22.3148 C      0  0  0         999    17
    7.3736   -0.7652   20.1300 C      0  0  0         999    18
    6.5091    0.4038   20.5840 C      0  0  0         999    19
    5.5999    0.8515   19.4473 C      0  0  0         999    20
    6.4367    1.2904   18.2528 C      0  0  0         999    21
    7.3002    0.1332   17.7686 C      0  0  0         999    22
    8.2316   -0.3241   18.8833 C      0  0  0         999    23
    4.8118   -4.8298   23.0428 H      0  0  0         999    24
    4.8104   -6.4952   22.4659 H      0  0  0         999    25
    6.0977   -5.9323   23.5300 H      0  0  0         999    26
    7.9974   -4.1676   22.4163 H      0  0  0         999    27
    5.9914   -3.0592   22.9647 H      0  0  0         999    28
    5.9139   -2.4806   21.3017 H      0  0  0         999    29
    6.8617   -0.7665   22.7904 H      0  0  0         999    30
    8.1323   -1.8877   23.2750 H      0  0  0         999    31
    8.9152   -2.0081   20.9428 H      0  0  0         999    32
   10.7455   -1.1561   22.2338 H      0  0  0         999    33
   12.9223   -0.3461   23.1064 H      0  0  0         999    34
   14.3016    1.6247   23.7118 H      0  0  0         999    35
   13.3926    3.8676   23.3731 H      0  0  0         999    36
    9.8346    2.3337   21.9370 H      0  0  0         999    37
    6.7421   -1.5979   19.8580 H      0  0  0         999    38
    5.9056    0.0972   21.4257 H      0  0  0         999    39
    7.1445    1.2257   20.8793 H      0  0  0         999    40
    4.9903    1.6784   19.7807 H      0  0  0         999    41
    4.9613    0.0311   19.1551 H      0  0  0         999    42
    5.7824    1.6077   17.4544 H      0  0  0         999    43
    7.0720    2.1139   18.5439 H      0  0  0         999    44
    7.8872    0.4546   16.9208 H      0  0  0         999    45
    6.6648   -0.6887   17.4731 H      0  0  0         999    46
    8.8209   -1.1608   18.5387 H      0  0  0         999    47
    8.8860    0.4882   19.1638 H      0  0  0         999    48
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 18  1  0
  8 32  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 17 37  1  0
 18 19  1  0
 18 23  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
M  END
>  <Name>  (390)
ZAC-WAB-d55a3c2e-2
 
>  <G-TOT>  (390)
-37.164
 
>  <RESIDUE_1>  (390)
HIS(41)A
 
>  <RESIDUE_2>  (390)
ASN(142)A
 
>  <RESIDUE_3>  (390)
GLU(166)A
 
>  <original SMILES>  (390)
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1
 
>  <ref_mols>  (390)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (390)
x1093_0
 
$$$$
RAF-POL-9fce0577-1
  THINK    52020    3D                        RAF-POL-9FCE0577-1(43)
 
 34 37                        999 V2000
    9.1418    1.1186   21.4719 O      0  0  0           1  1621
    9.0977    0.0735   22.0759 C      0  0  0         999     2
    9.9428   -0.1465   23.1120 N      0  0  0         999  1309
   10.8842    0.8634   23.4843 C      0  1  0         999     4
   11.2952    1.7163   22.2877 C      0  0  0         999     5
   12.2390    0.6413   22.8177 C      0  0  0         999     6
   13.0728   -0.5170   22.2778 C      0  0  0         999     7
   13.7043    0.5021   23.2211 C      0  0  0         999     8
    8.1092   -0.9787   21.6799 C      0  0  0         999     9
    8.0400   -2.2029   22.3678 C      0  0  0         999    10
    7.0838   -3.1574   21.9654 C      0  0  0         999    11
    7.0177   -4.3761   22.6656 O      0  0  0           1  1309
    6.2267   -2.9574   20.9380 N      0  0  0           1  1335
    6.3002   -1.7823   20.2680 C      0  0  0         999    14
    5.3666   -1.5468   19.1218 C      0  0  0         999    15
    5.0098   -2.8494   18.4116 C      0  0  0         999    16
    6.0192   -1.8917   17.7860 C      0  0  0         999    17
    7.2232   -0.7728   20.6100 C      0  0  0         999    18
    9.9094   -0.9850   23.5986 H      0  0  0         999    19
   10.8359    1.3062   24.4682 H      0  0  0         999    20
   11.6073    2.7043   22.5924 H      0  0  0         999    21
   10.8043    1.5780   21.3357 H      0  0  0         999    22
   12.8449   -1.4418   22.7870 H      0  0  0         999    23
   13.3580   -0.5336   21.2363 H      0  0  0         999    24
   13.8053    0.1082   24.2216 H      0  0  0         999    25
   14.4341    1.2031   22.8437 H      0  0  0         999    26
    8.6897   -2.4029   23.1681 H      0  0  0         999    27
    6.3201   -4.8973   22.2614 H      0  0  0         999    28
    4.6416   -0.7481   19.1750 H      0  0  0         999    29
    5.4974   -3.6977   18.8688 H      0  0  0         999    30
    4.0336   -2.9676   17.9650 H      0  0  0         999    31
    5.5829   -1.3295   16.9737 H      0  0  0         999    32
    7.0648   -2.1601   17.7527 H      0  0  0         999    33
    7.2478    0.1266   20.0687 H      0  0  0         999    34
  1  2  2  0
  2  9  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4  6  1  0
  4 20  1  0
  5  6  1  0
  5 21  1  0
  5 22  1  0
  6  7  1  0
  6  8  1  0
  7  8  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 10  2  0
  9 18  1  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 11 13  2  0
 12 28  1  0
 13 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 15 17  1  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END
>  <Name>  (391)
RAF-POL-9fce0577-1
 
>  <G-TOT>  (391)
-37.156
 
>  <RESIDUE_1>  (391)
ASN(142)A
 
>  <RESIDUE_2>  (391)
GLY(143)A
 
>  <RESIDUE_3>  (391)
GLU(166)A
 
>  <original SMILES>  (391)
O=C(N[C@@H]1CC12CC2)c1cc(O)nc(C2CC2)c1
 
>  <ref_mols>  (391)
x0967_0
 
>  <ref_pdb>  (391)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-11
  THINK    52020    3D                        GAB-REV-70CC3CA5-11(1)
 
 32 34                        999 V2000
    4.2340    2.8453   19.7517 C      0  0  0         999     1
    5.0663    1.8528   19.0012 C      0  0  0         999     2
    4.5522    1.1764   17.8810 C      0  0  0         999     3
    5.3790    0.2601   17.1997 C      0  0  0         999     4
    6.6503   -0.0096   17.5756 N      0  0  0           1  1344
    7.1425    0.6340   18.6612 C      0  0  0         999     6
    6.3842    1.5694   19.3948 C      0  0  0         999     7
    6.9520    2.2235   20.5326 N      0  0  0         999     8
    8.2251    1.9490   20.9066 C      0  0  0         999     9
    8.8805    1.1517   20.2789 O      0  0  0           1  1621
    8.8195    2.6338   22.0978 C      0  0  0         999    11
    8.5546    1.8250   23.3293 C      0  0  0         999    12
    7.4722    1.9756   24.1002 N      0  0  0         999    13
    7.6160    1.0378   25.1296 C      0  0  0         999    14
    6.7903    0.7896   26.1721 N      0  0  0           1  1823
    7.1511   -0.1734   27.0539 C      0  0  0         999    16
    8.3390   -0.9201   26.9148 C      0  0  0         999    17
    9.1933   -0.6657   25.8296 C      0  0  0         999    18
    8.8239    0.3415   24.9208 C      0  0  0         999    19
    9.3906    0.8505   23.7924 O      0  0  0         999    20
    4.8068    3.2511   20.5725 H      0  0  0         999    21
    3.3522    2.3553   20.1373 H      0  0  0         999    22
    3.9405    3.6447   19.0874 H      0  0  0         999    23
    3.5687    1.3509   17.5572 H      0  0  0         999    24
    4.9896   -0.2366   16.3605 H      0  0  0         999    25
    8.1256    0.4286   18.9679 H      0  0  0         999    26
    6.4257    2.8638   21.0367 H      0  0  0         999    27
    9.8855    2.7352   21.9577 H      0  0  0         999    28
    8.3763    3.6126   22.2079 H      0  0  0         999    29
    6.5226   -0.3713   27.8714 H      0  0  0         999    30
    8.5832   -1.6611   27.6175 H      0  0  0         999    31
   10.0812   -1.2112   25.7007 H      0  0  0         999    32
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  8  9  1  0
  8 27  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 14 19  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 19 20  1  0
M  END
>  <Name>  (392)
GAB-REV-70cc3ca5-11
 
>  <G-TOT>  (392)
-37.145
 
>  <RESIDUE_1>  (392)
SER(144)A
 
>  <RESIDUE_2>  (392)
GLU(166)A
 
>  <RESIDUE_3>  (392)
GLN(189)A
 
>  <original SMILES>  (392)
Cc1ccncc1NC(=O)Cc1nc2ncccc2o1
 
>  <ref_mols>  (392)
x0107_0
 
>  <ref_pdb>  (392)
x1093_0
 
$$$$
PAT-GYR-359dbb24-3
  THINK    52020    3D                        PAT-GYR-359DBB24-3(7)
 
 40 41                        999 V2000
    4.8750   -0.7247   18.8421 C      0  0  0         999     1
    4.6486   -2.0979   19.0495 O      0  0  0           1  1339
    5.6941   -2.5698   19.8644 C      0  0  0         999     3
    5.7282   -3.7325   20.1902 O      0  0  0           1  1335
    6.7643   -1.6309   20.3274 C      0  0  0         999     5
    7.6307   -0.8707   20.7023 C      0  0  0         999     6
    8.7010    0.0681   21.1654 C      0  0  0         999     7
    8.6624    1.4213   20.7856 C      0  0  0         999     8
    9.6686    2.3038   21.2198 C      0  0  0         999     9
   10.7140    1.8339   22.0341 C      0  0  0         999    10
   11.7845    2.7733   22.4952 C      0  0  0         999    11
   11.2491    4.0945   22.6085 N      0  0  0           1  1822
   11.7920    4.9608   23.4979 C      0  0  0         999    13
   12.7260    4.6173   24.1827 O      0  0  0         999    14
   11.2872    6.2124   23.6190 N      0  0  0         999    15
   11.7865    7.2743   24.5898 C      0  0  0         999    16
   10.6552    7.7110   25.5113 C      0  0  0         999    17
    9.5098    8.2903   24.6914 O      0  0  0         999  1628
    8.9808    7.2417   23.7218 C      0  0  0         999    19
   10.0904    6.7990   22.7771 C      0  0  0         999    20
   10.7535    0.4792   22.4148 C      0  0  0         999    21
    9.7468   -0.4032   21.9814 C      0  0  0         999    22
    4.0954   -0.3124   18.2188 H      0  0  0         999    23
    5.8307   -0.5885   18.3577 H      0  0  0         999    24
    4.8800   -0.2148   19.7941 H      0  0  0         999    25
    7.8821    1.7734   20.1776 H      0  0  0         999    26
    9.6387    3.3142   20.9356 H      0  0  0         999    27
   12.1532    2.4520   23.4581 H      0  0  0         999    28
   12.5950    2.7735   21.7814 H      0  0  0         999    29
   10.5027    4.3684   22.0528 H      0  0  0         999    30
   12.5935    6.8677   25.1814 H      0  0  0         999    31
   12.1451    8.1279   24.0337 H      0  0  0         999    32
   11.0207    8.4617   26.1963 H      0  0  0         999    33
   10.2997    6.8583   26.0707 H      0  0  0         999    34
    8.1684    7.6622   23.1479 H      0  0  0         999    35
    8.6222    6.3882   24.2780 H      0  0  0         999    36
    9.7125    6.0373   22.1111 H      0  0  0         999    37
   10.4340    7.6453   22.2009 H      0  0  0         999    38
   11.5342    0.1272   23.0223 H      0  0  0         999    39
    9.7755   -1.4132   22.2668 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  7 22  2  0
  8  9  2  0
  8 26  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 10 21  2  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 31  1  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 17 34  1  0
 18 19  1  0
 19 20  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 22  1  0
 21 39  1  0
 22 40  1  0
M  END
>  <Name>  (393)
PAT-GYR-359dbb24-3
 
>  <G-TOT>  (393)
-37.141
 
>  <RESIDUE_1>  (393)
GLY(143)A
 
>  <RESIDUE_2>  (393)
SER(144)A
 
>  <RESIDUE_3>  (393)
GLN(189)A
 
>  <original SMILES>  (393)
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (393)
x1249_0
 
>  <ref_pdb>  (393)
x1093_0
 
$$$$
GAB-REV-df64cf17-20
  THINK    52020    3D                        GAB-REV-DF64CF17-20(1)
 
 40 42                        999 V2000
    5.9390   -6.5924   21.1748 C      0  0  0         999     1
    5.5563   -5.5882   22.2542 C      0  0  0         999     2
    6.6883   -4.7777   22.5805 N      0  0  0           1  1309
    6.9250   -3.5604   21.8688 C      0  0  0         999     4
    6.0612   -3.1994   20.8894 N      0  0  0           1  1335
    6.2950   -2.0403   20.2321 C      0  0  0         999     6
    7.3907   -1.2003   20.5176 C      0  0  0         999     7
    7.5899    0.0749   19.7591 C      0  0  0         999     8
    7.7561    1.1396   19.1257 N      0  0  0         999     9
    8.2935   -1.5800   21.5264 C      0  0  0         999    10
    8.0485   -2.7805   22.2125 C      0  0  0         999    11
    8.9319   -3.2092   23.2521 N      0  0  0         999    12
   10.0698   -2.4142   23.5961 C      0  0  0         999    13
    9.7725   -0.9701   23.3354 C      0  0  0         999    14
    8.4546   -0.4931   23.4463 C      0  0  0         999    15
    8.1735    0.8638   23.2005 C      0  0  0         999    16
    9.2100    1.7441   22.8440 C      0  0  0         999    17
    9.1426    3.2191   22.5042 C      0  0  0         999    18
   10.5603    3.6267   22.3369 N      0  0  0           1  1822
   11.4190    2.4154   22.3759 C      0  0  0         999    20
   12.6066    2.3449   22.1661 O      0  0  0         999    21
   10.4743    1.2875   22.7377 C      0  0  0         999    22
   10.8114   -0.0892   22.9796 C      0  0  0         999    23
    5.0875   -7.2078   20.9241 H      0  0  0         999    24
    6.7400   -7.2198   21.5373 H      0  0  0         999    25
    6.2699   -6.0625   20.2937 H      0  0  0         999    26
    5.2279   -6.1178   23.1363 H      0  0  0         999    27
    4.7557   -4.9596   21.8929 H      0  0  0         999    28
    7.2956   -5.0537   23.2849 H      0  0  0         999    29
    5.6288   -1.7526   19.4734 H      0  0  0         999    30
    9.1259   -0.9838   21.7599 H      0  0  0         999    31
    8.7596   -4.0392   23.7236 H      0  0  0         999    32
   10.2990   -2.5498   24.6429 H      0  0  0         999    33
   10.9165   -2.7206   22.9996 H      0  0  0         999    34
    7.6795   -1.1496   23.7123 H      0  0  0         999    35
    7.1888    1.2189   23.2835 H      0  0  0         999    36
    8.6105    3.3562   21.5744 H      0  0  0         999    37
    8.6739    3.7765   23.3017 H      0  0  0         999    38
   10.8751    4.5367   22.2204 H      0  0  0         999    39
   11.8018   -0.4271   22.8936 H      0  0  0         999    40
  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 29  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 15 35  1  0
 16 17  1  0
 16 36  1  0
 17 18  1  0
 17 22  2  0
 18 19  1  0
 18 37  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 20 22  1  0
 20 21  2  0
 22 23  1  0
 23 40  1  0
M  END
>  <Name>  (394)
GAB-REV-df64cf17-20
 
>  <G-TOT>  (394)
-37.14
 
>  <RESIDUE_1>  (394)
ASN(142)A
 
>  <RESIDUE_2>  (394)
GLY(143)A
 
>  <RESIDUE_3>  (394)
GLN(189)A
 
>  <original SMILES>  (394)
CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2
 
>  <ref_mols>  (394)
x0305_0
 
>  <ref_pdb>  (394)
x1093_0
 
$$$$
LON-WEI-adc59df6-97
  THINK    52020    3D                        LON-WEI-ADC59DF6-97(1)
 
 61 62                        999 V2000
    7.7233   -0.1618   18.3098 C      0  0  0         999     1
    7.4667   -0.3955   19.6009 C      0  0  0         999     2
    8.3245    0.2257   20.6589 C      0  0  0         999     3
    9.2485    0.9381   20.3460 O      0  0  0           1  1621
    8.0644   -0.0114   21.9673 N      0  0  0         999     5
    8.8891    0.5863   22.9711 C      0  0  0         999     6
   10.0832   -0.3401   23.3201 C      0  0  0         999     7
   11.0591    0.6827   22.6873 C      0  0  0         999     8
   11.6387    0.1567   21.5181 O      0  0  0         999     9
   12.8188   -0.5107   21.8948 C      0  0  0         999    10
   13.4957   -1.1047   20.6667 C      0  0  0         999    11
   13.7654    0.4765   22.5652 C      0  0  0         999    12
   12.4775   -1.6271   22.8733 C      0  0  0         999    13
    9.8681    1.6059   22.3373 C      0  0  0         999    14
    6.9715   -0.8540   22.3422 C      0  2  0         999    15
    7.4403   -2.2724   22.4413 C      0  0  0         999    16
    8.3499   -2.6483   21.7410 O      0  0  0         999    17
    6.8488   -3.1276   23.3100 N      0  0  0           1  1309
    7.3011   -4.4812   23.4002 C      0  0  0         999    19
    6.4782   -5.2280   24.4420 C      0  0  0         999    20
    7.1392   -5.1599   22.0464 C      0  0  0         999    21
    8.7692   -4.4998   23.8046 C      0  0  0         999    22
    6.4368   -0.4135   23.6694 C      0  0  0         999    23
    5.4149    0.5474   23.7365 C      0  0  0         999    24
    4.9528    0.9317   25.0075 C      0  0  0         999    25
    5.5218    0.3316   26.1494 C      0  0  0         999    26
    6.5028   -0.5975   26.0850 N      0  0  0           1  1823
    6.9556   -0.9604   24.8610 C      0  0  0         999    28
    7.1216   -0.5975   17.5676 H      0  0  0         999    29
    8.5264    0.4575   18.0379 H      0  0  0         999    30
    6.6636   -1.0149   19.8728 H      0  0  0         999    31
    8.3488    0.9600   23.8283 H      0  0  0         999    32
   10.2256   -0.3907   24.3896 H      0  0  0         999    33
   10.0618   -1.3007   22.8269 H      0  0  0         999    34
   11.7666    1.1119   23.3814 H      0  0  0         999    35
   12.8326   -1.8068   20.1830 H      0  0  0         999    36
   14.3994   -1.6139   20.9669 H      0  0  0         999    37
   13.7437   -0.3123   19.9760 H      0  0  0         999    38
   13.2950    0.9042   23.4384 H      0  0  0         999    39
   14.6684   -0.0370   22.8602 H      0  0  0         999    40
   14.0126    1.2646   21.8693 H      0  0  0         999    41
   11.9966   -1.2164   23.7487 H      0  0  0         999    42
   13.3840   -2.1349   23.1675 H      0  0  0         999    43
   11.8116   -2.3305   22.3957 H      0  0  0         999    44
    9.9045    2.5125   22.9228 H      0  0  0         999    45
    9.7230    1.7642   21.2789 H      0  0  0         999    46
    6.1915   -0.7839   21.5985 H      0  0  0         999    47
    6.1186   -2.8219   23.8705 H      0  0  0         999    48
    6.5862   -4.7545   25.4066 H      0  0  0         999    49
    6.8220   -6.2500   24.5043 H      0  0  0         999    50
    5.4381   -5.2169   24.1518 H      0  0  0         999    51
    7.7190   -4.6378   21.2997 H      0  0  0         999    52
    7.4809   -6.1822   22.1151 H      0  0  0         999    53
    6.0971   -5.1491   21.7627 H      0  0  0         999    54
    9.3610   -3.9722   23.0713 H      0  0  0         999    55
    9.1096   -5.5226   23.8708 H      0  0  0         999    56
    8.8818   -4.0220   24.7667 H      0  0  0         999    57
    5.0081    0.9662   22.8637 H      0  0  0         999    58
    4.1967    1.6536   25.1045 H      0  0  0         999    59
    5.1672    0.6198   27.0948 H      0  0  0         999    60
    7.7217   -1.6758   24.7972 H      0  0  0         999    61
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8 14  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 23  1  0
 15 47  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 58  1  0
 25 26  1  0
 25 59  1  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 28 61  1  0
M  END
>  <Name>  (395)
LON-WEI-adc59df6-97
 
>  <G-TOT>  (395)
-37.138
 
>  <RESIDUE_1>  (395)
ASN(142)A
 
>  <RESIDUE_2>  (395)
GLU(166)A
 
>  <RESIDUE_3>  (395)
GLN(189)A
 
>  <original SMILES>  (395)
C=CC(=O)N(C1CC(OC(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (395)
x0072_0
 
>  <ref_pdb>  (395)
x1093_0
 
$$$$
JAN-GHE-4287bd1a-6
  THINK    52020    3D                        JAN-GHE-4287BD1A-6(7)
 
 42 43                        999 V2000
    6.3286    0.6930   26.5241 N      0  0  0           1  1823
    7.1732    0.8342   25.6136 C      0  0  0         999     2
    8.1849    1.0034   24.5232 C      0  0  0         999     3
    7.8817    0.0460   23.3782 C      0  0  0         999     4
    8.8428    0.2244   22.3345 N      0  0  0         999     5
    8.6055    1.1134   21.3398 C      0  0  0         999     6
    9.4112    1.2635   20.4524 O      0  0  0           1  1621
    7.3369    1.9082   21.3492 C      0  0  0         999     8
    6.3279    1.1974   20.6269 N      0  0  0         999     9
    4.8642    1.2810   20.9319 C      0  0  0         999    10
    4.2255    2.4102   20.1896 C      0  0  0         999    11
    4.7105    2.4690   18.7671 C      0  0  0         999    12
    4.6789    1.0840   18.1314 C      0  0  0         999    13
    5.9736    0.3490   18.2956 C      0  0  0         999    14
    6.4587   -0.1980   17.3339 O      0  0  0           1  1344
    6.6121    0.2765   19.4696 C      0  0  0         999    16
    7.4609   -0.5719   19.6082 O      0  0  0         999    17
   10.0542   -0.5354   22.3405 C      0  0  0         999    18
   10.2988   -1.4601   23.3708 C      0  0  0         999    19
   11.4908   -2.2076   23.3783 C      0  0  0         999    20
   12.4390   -2.0310   22.3554 C      0  0  0         999    21
   13.6080   -2.7644   22.3632 F      0  0  0         999    22
   12.1949   -1.1053   21.3232 C      0  0  0         999    23
   11.0026   -0.3586   21.3153 C      0  0  0         999    24
    9.1702    0.7945   24.9133 H      0  0  0         999    25
    8.1520    2.0195   24.1586 H      0  0  0         999    26
    7.9287   -0.9709   23.7390 H      0  0  0         999    27
    6.8923    0.2463   22.9943 H      0  0  0         999    28
    7.0125    2.0549   22.3688 H      0  0  0         999    29
    7.5076    2.8671   20.8826 H      0  0  0         999    30
    4.7292    1.4302   21.9931 H      0  0  0         999    31
    4.3898    0.3549   20.6425 H      0  0  0         999    32
    3.1535    2.2793   20.1953 H      0  0  0         999    33
    4.4695    3.3391   20.6835 H      0  0  0         999    34
    4.0774    3.1363   18.2011 H      0  0  0         999    35
    5.7236    2.8431   18.7525 H      0  0  0         999    36
    4.4583    1.1824   17.0787 H      0  0  0         999    37
    3.8928    0.5080   18.5968 H      0  0  0         999    38
    9.5914   -1.5929   24.1354 H      0  0  0         999    39
   11.6724   -2.8979   24.1485 H      0  0  0         999    40
   12.9029   -0.9722   20.5593 H      0  0  0         999    41
   10.8199    0.3307   20.5445 H      0  0  0         999    42
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  3 26  1  0
  4  5  1  0
  4 27  1  0
  4 28  1  0
  5  6  1  0
  5 18  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 29  1  0
  8 30  1  0
  9 10  1  0
  9 16  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
 12 35  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 16  1  0
 14 15  2  0
 16 17  2  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 41  1  0
 24 42  1  0
M  END
>  <Name>  (396)
JAN-GHE-4287bd1a-6
 
>  <G-TOT>  (396)
-37.138
 
>  <RESIDUE_1>  (396)
SER(144)A
 
>  <RESIDUE_2>  (396)
GLU(166)A
 
>  <RESIDUE_3>  (396)
GLN(189)A
 
>  <original SMILES>  (396)
N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1
 
>  <ref_mols>  (396)
x0072_0
 
>  <ref_pdb>  (396)
x1093_0
 
$$$$
NIC-BIO-3276ca7f-3
  THINK    52020    3D                        NIC-BIO-3276CA7F-3(6)
 
 42 43                        999 V2000
    7.3494    0.2998   24.1601 C      0  0  0         999     1
    6.8987   -0.2487   22.9451 O      0  0  0         999  1823
    6.9021   -1.6473   23.0978 C      0  0  0         999     3
    7.3163   -2.2215   24.3126 C      0  0  0         999     4
    7.3209   -3.6201   24.4653 C      0  0  0         999     5
    6.9112   -4.4456   23.4036 C      0  0  0         999     6
    6.4965   -3.8718   22.1869 C      0  0  0         999     7
    6.0488   -4.4240   20.9842 N      0  0  0           1  1309
    5.7527   -3.4024   20.0778 C      0  0  0         999     9
    6.0229   -2.1877   20.7081 C      0  0  0         999    10
    5.8564   -0.8241   20.1126 C      0  0  0         999    11
    7.1575   -0.4154   19.4345 C      0  2  0         999    12
    7.0029    0.8833   18.8558 N      0  0  0         999    13
    6.5594    0.9966   17.5806 C      0  0  0         999    14
    6.2984    0.0054   16.9414 O      0  0  0           1  1344
    6.3932    2.3504   16.9634 C      0  0  0         999    16
    8.2689   -0.3831   20.4368 C      0  0  0         999    17
    8.4971    0.6381   21.0405 O      0  0  0           1  1621
    9.0137   -1.4917   20.6657 N      0  0  0         999    19
   10.0742   -1.4555   21.6242 C      0  0  0         999    20
   10.6371   -0.0704   21.7002 C      0  0  0         999    21
   11.0927    1.0511   21.7619 C      0  0  0         999    22
   11.8071    2.8091   21.8585 Br     0  0  0         999    23
    6.4906   -2.4858   22.0346 C      0  0  0         999    24
    7.3653    1.3777   24.0948 H      0  0  0         999    25
    6.6854   -0.0010   24.9569 H      0  0  0         999    26
    8.3456   -0.0613   24.3683 H      0  0  0         999    27
    7.6224   -1.6059   25.1063 H      0  0  0         999    28
    7.6305   -4.0476   25.3728 H      0  0  0         999    29
    6.9148   -5.4893   23.5178 H      0  0  0         999    30
    5.9572   -5.3729   20.8057 H      0  0  0         999    31
    5.3922   -3.5267   19.0995 H      0  0  0         999    32
    5.0615   -0.8457   19.3817 H      0  0  0         999    33
    5.6147   -0.1155   20.8908 H      0  0  0         999    34
    7.3958   -1.1272   18.6580 H      0  0  0         999    35
    7.2134    1.6768   19.3724 H      0  0  0         999    36
    6.0339    2.2462   15.9502 H      0  0  0         999    37
    7.3452    2.8601   16.9554 H      0  0  0         999    38
    5.6827    2.9238   17.5400 H      0  0  0         999    39
    8.8274   -2.3099   20.1789 H      0  0  0         999    40
    9.6918   -1.7409   22.5928 H      0  0  0         999    41
   10.8515   -2.1437   21.3268 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
  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 31  1  0
  9 10  2  0
  9 32  1  0
 10 11  1  0
 10 24  1  0
 11 12  1  0
 11 33  1  0
 11 34  1  0
 12 13  1  0
 12 17  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 14 16  1  0
 14 15  2  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 20 42  1  0
 21 22  3  0
 22 23  1  0
M  END
>  <Name>  (397)
NIC-BIO-3276ca7f-3
 
>  <G-TOT>  (397)
-37.12
 
>  <RESIDUE_1>  (397)
ASN(142)A
 
>  <RESIDUE_2>  (397)
SER(144)A
 
>  <RESIDUE_3>  (397)
GLU(166)A
 
>  <original SMILES>  (397)
COc1cccc2[nH]cc(C[C@H](NC(C)=O)C(=O)NCC#CBr)c12
 
>  <ref_mols>  (397)
x0967_0
 
>  <ref_pdb>  (397)
x1093_0
 
$$$$
SIM-DEM-5935bd74-3
  THINK    52020    3D                        SIM-DEM-5935BD74-3(25)
 
 36 37                        999 V2000
    6.6250   -7.5348   21.9580 C      0  0  0         999     1
    7.2482   -6.1902   21.7448 C      0  0  0         999     2
    8.0498   -6.0300   20.8553 O      0  0  0           1   312
    6.9135   -5.1528   22.5500 N      0  0  0           1  1309
    7.5148   -3.8727   22.3377 C      0  0  0         999     5
    6.5632   -2.7699   22.7830 C      0  0  0         999     6
    7.1906   -1.4333   22.5357 C      0  0  0         999     7
    7.9814   -0.8312   23.5305 C      0  0  0         999     8
    8.5705    0.4255   23.2979 C      0  0  0         999     9
    8.3692    1.0810   22.0705 C      0  0  0         999    10
    7.5776    0.4791   21.0738 C      0  0  0         999    11
    7.3766    1.1334   19.8454 C      0  0  0         999    12
    6.5864    0.5323   18.8480 C      0  0  0         999    13
    6.3282    1.3787   17.2633 S      0  0  0         999    14
    4.9987    2.3378   17.3754 N      0  0  0         999  1309
    7.4691    2.1915   16.9752 O      0  0  0         999    16
    6.1444    0.4146   16.2230 O      0  0  0           1  1344
    5.9966   -0.7232   19.0783 C      0  0  0         999    18
    6.1976   -1.3789   20.3076 C      0  0  0         999    19
    6.9886   -0.7786   21.3049 C      0  0  0         999    20
    5.9389   -7.4893   22.7908 H      0  0  0         999    21
    7.3977   -8.2590   22.1690 H      0  0  0         999    22
    6.0898   -7.8284   21.0668 H      0  0  0         999    23
    6.2702   -5.2777   23.2653 H      0  0  0         999    24
    7.7374   -3.7513   21.2877 H      0  0  0         999    25
    8.4300   -3.8078   22.9076 H      0  0  0         999    26
    5.6424   -2.8428   22.2234 H      0  0  0         999    27
    6.3534   -2.8795   23.8369 H      0  0  0         999    28
    8.1325   -1.3198   24.4476 H      0  0  0         999    29
    9.1608    0.8740   24.0417 H      0  0  0         999    30
    8.8090    2.0188   21.8973 H      0  0  0         999    31
    7.8165    2.0710   19.6724 H      0  0  0         999    32
    4.8443    2.8110   16.5079 H      0  0  0         999    33
    5.1364    3.0123   18.1010 H      0  0  0         999    34
    5.4071   -1.1714   18.3338 H      0  0  0         999    35
    5.7569   -2.3164   20.4808 H      0  0  0         999    36
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 12 13  2  0
 12 32  1  0
 13 18  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 15 33  1  0
 15 34  1  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
M  END
>  <Name>  (398)
SIM-DEM-5935bd74-3
 
>  <G-TOT>  (398)
-37.102
 
>  <RESIDUE_1>  (398)
HIS(41)A
 
>  <RESIDUE_2>  (398)
ASN(142)A
 
>  <RESIDUE_3>  (398)
SER(144)A
 
>  <original SMILES>  (398)
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (398)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (398)
x1093_0
 
$$$$
CHR-SOS-f7373dd1-6
  THINK    52020    3D                        CHR-SOS-F7373DD1-6(4)
 
 40 42                        999 V2000
    4.6497    0.6986   24.1631 C      0  0  0         999     1
    6.1372    0.5696   24.2715 C      0  0  0         999     2
    6.7737    0.6368   25.4309 N      0  0  0           1  1823
    8.1526    0.4825   25.2162 C      0  0  0         999     4
    8.4942    0.3046   23.8931 C      0  0  0         999     5
    9.8915    0.1168   23.3896 C      0  0  0         999     6
    9.8870   -0.7505   22.1377 C      0  0  0         999     7
    9.0703   -0.0984   21.0659 C      0  0  0         999     8
    9.0088    1.1070   21.0143 O      0  0  0           1  1621
    8.4048   -0.8548   20.1599 N      0  0  0         999    10
    7.6261   -0.2267   19.1382 C      0  0  0         999    11
    7.5509    1.1738   19.0666 C      0  0  0         999    12
    6.7663    1.7414   18.0473 C      0  0  0         999    13
    6.1048    0.8876   17.1413 C      0  0  0         999    14
    6.1809   -0.4615   17.2069 N      0  0  0           1  1344
    6.9282   -1.0091   18.1953 C      0  0  0         999    16
   10.7540   -0.5383   24.4882 C      0  0  0         999    17
   12.0603    0.2743   24.6117 C      0  0  0         999    18
   11.9519    1.4783   23.6517 C      0  0  0         999    19
   10.5199    1.4911   23.0827 C      0  0  0         999    20
    7.1245    0.3281   22.9269 S      0  0  0         999    21
    4.3555    0.6126   23.1275 H      0  0  0         999    22
    4.1787   -0.0861   24.7364 H      0  0  0         999    23
    4.3421    1.6601   24.5469 H      0  0  0         999    24
    8.8590    0.5010   25.9928 H      0  0  0         999    25
    9.4641   -1.7161   22.3726 H      0  0  0         999    26
   10.9005   -0.8791   21.7875 H      0  0  0         999    27
    8.4565   -1.8224   20.2045 H      0  0  0         999    28
    8.0653    1.7788   19.7536 H      0  0  0         999    29
    6.6746    2.7839   17.9624 H      0  0  0         999    30
    5.5254    1.3192   16.3794 H      0  0  0         999    31
    6.9901   -2.0551   18.2617 H      0  0  0         999    32
   10.9861   -1.5548   24.2070 H      0  0  0         999    33
   10.2231   -0.5280   25.4287 H      0  0  0         999    34
   12.1710    0.6291   25.6257 H      0  0  0         999    35
   12.9057   -0.3406   24.3403 H      0  0  0         999    36
   12.1326    2.3929   24.1969 H      0  0  0         999    37
   12.6681    1.3779   22.8496 H      0  0  0         999    38
   10.5565    1.6418   22.0139 H      0  0  0         999    39
    9.9424    2.2758   23.5486 H      0  0  0         999    40
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  6 17  1  0
  6 20  1  0
  7  8  1  0
  7 26  1  0
  7 27  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 14 31  1  0
 15 16  1  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 18 36  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
M  END
>  <Name>  (399)
CHR-SOS-f7373dd1-6
 
>  <G-TOT>  (399)
-37.101
 
>  <RESIDUE_1>  (399)
SER(144)A
 
>  <RESIDUE_2>  (399)
GLU(166)A
 
>  <RESIDUE_3>  (399)
GLN(189)A
 
>  <original SMILES>  (399)
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1
 
>  <ref_mols>  (399)
x0678_0,x0946_0
 
>  <ref_pdb>  (399)
x1093_0
 
$$$$
WAR-XCH-b6889685-28
  THINK    52020    3D                        WAR-XCH-B6889685-28(9)
 
 50 53                        999 V2000
    6.3373   -5.6390   22.8471 N      0  0  0           1  1309
    6.5723   -4.7946   21.4574 S      0  0  0         999     2
    7.7179   -5.3175   20.7799 O      0  0  0           1   312
    5.4191   -4.9089   20.6195 O      0  0  0         999     4
    6.8673   -3.0504   21.8639 C      0  0  0         999     5
    7.4939   -2.7065   23.0747 C      0  0  0         999     6
    7.7222   -1.3546   23.3906 C      0  0  0         999     7
    7.3242   -0.3456   22.4961 C      0  0  0         999     8
    7.5563    1.0282   22.8178 N      0  0  0         999     9
    8.2208    1.4360   24.0612 C      0  0  0         999    10
    9.4449    2.3286   23.7741 C      0  0  0         999    11
    9.1538    3.4854   22.8046 C      0  0  0         999    12
   10.3917    4.0438   22.3565 N      0  0  0           1  1822
   10.9803    5.1246   23.0848 C      0  0  0         999    14
   10.3476    5.6224   24.2374 C      0  0  0         999    15
   10.9252    6.6864   24.9543 C      0  0  0         999    16
   12.1359    7.2533   24.5191 C      0  0  0         999    17
   12.7702    6.7555   23.3652 C      0  0  0         999    18
   13.9815    7.3201   22.9286 C      0  0  0         999    19
   14.6160    6.8219   21.7759 C      0  0  0         999    20
   14.0396    5.7587   21.0588 C      0  0  0         999    21
   12.8268    5.1928   21.4952 C      0  0  0         999    22
   12.1929    5.6903   22.6485 C      0  0  0         999    23
    8.3267    3.0466   21.5823 C      0  0  0         999    24
    7.1439    2.1179   21.9229 C      0  0  0         999    25
    6.6967   -0.6890   21.2837 C      0  0  0         999    26
    6.4692   -2.0409   20.9673 C      0  0  0         999    27
    6.1733   -6.6031   22.6378 H      0  0  0         999    28
    7.1492   -5.5586   23.4252 H      0  0  0         999    29
    7.7917   -3.4592   23.7436 H      0  0  0         999    30
    8.1904   -1.0991   24.2951 H      0  0  0         999    31
    8.5401    0.5559   24.5996 H      0  0  0         999    32
    7.5194    1.9862   24.6709 H      0  0  0         999    33
    9.8117    2.7336   24.7056 H      0  0  0         999    34
   10.2204    1.7124   23.3435 H      0  0  0         999    35
    8.6044    4.2488   23.3354 H      0  0  0         999    36
   10.8285    3.6923   21.5650 H      0  0  0         999    37
    9.4433    5.1999   24.5634 H      0  0  0         999    38
   10.4517    7.0573   25.8149 H      0  0  0         999    39
   12.5667    8.0473   25.0543 H      0  0  0         999    40
   14.4131    8.1141   23.4633 H      0  0  0         999    41
   15.5206    7.2444   21.4508 H      0  0  0         999    42
   14.5133    5.3871   20.1986 H      0  0  0         999    43
   12.3952    4.3992   20.9599 H      0  0  0         999    44
    7.9504    3.9248   21.0787 H      0  0  0         999    45
    8.9819    2.5226   20.9023 H      0  0  0         999    46
    6.7468    1.6981   21.0105 H      0  0  0         999    47
    6.3718    2.6967   22.4078 H      0  0  0         999    48
    6.3984    0.0640   20.6154 H      0  0  0         999    49
    6.0025   -2.2969   20.0622 H      0  0  0         999    50
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 26  2  0
  8  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 24  1  0
 12 13  1  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 14 15  1  0
 14 23  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
 18 23  1  0
 19 20  2  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 50  1  0
M  END
>  <Name>  (400)
WAR-XCH-b6889685-28
 
>  <G-TOT>  (400)
-37.087
 
>  <RESIDUE_1>  (400)
HIS(41)A
 
>  <RESIDUE_2>  (400)
ASN(142)A
 
>  <RESIDUE_3>  (400)
GLN(189)A
 
>  <original SMILES>  (400)
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1
 
>  <ref_mols>  (400)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (400)
x1093_0
 
$$$$
PET-SGC-59809fea-1
  THINK    52020    3D                        PET-SGC-59809FEA-1(1)
 
 47 49                        999 V2000
    6.1058   -7.0362   21.8070 N      0  0  0         999     1
    7.4744   -6.2175   22.2028 S      0  0  0         999     2
    8.3712   -7.1036   22.8788 O      0  0  0         999     3
    8.0951   -5.7094   21.0190 O      0  0  0           1   312
    7.0468   -4.8448   23.3110 C      0  0  0         999     5
    5.9439   -4.9563   24.1763 C      0  0  0         999     6
    5.6113   -3.8917   25.0348 C      0  0  0         999     7
    6.3814   -2.7154   25.0289 C      0  0  0         999     8
    5.9789   -1.6527   26.0148 C      0  0  0         999     9
    6.6291   -0.2823   25.7360 C      0  0  0         999    10
    8.0811   -0.3653   25.2259 C      0  0  0         999    11
    8.2904   -1.3778   24.0819 N      0  0  0         999    12
    9.2111   -1.1650   23.0082 C      0  0  0         999    13
    9.3406    0.3291   22.7410 C      0  0  0         999    14
    8.0671    0.8741   22.3854 N      0  0  0         999    15
    7.6941    0.9066   21.0831 C      0  0  0         999    16
    8.4357    0.4765   20.2316 O      0  0  0           1  1621
    6.4898    1.4219   20.7360 N      0  0  0         999    18
    6.0954    1.4571   19.3616 C      0  0  0         999    19
    4.8489    1.9907   18.9964 C      0  0  0         999    20
    4.5065    1.9955   17.6328 C      0  0  0         999    21
    5.4268    1.4799   16.6974 C      0  0  0         999    22
    6.6302    0.9700   17.0484 N      0  0  0           1  1344
    6.9566    0.9558   18.3631 C      0  0  0         999    24
    7.4369   -2.6079   24.2009 C      0  0  0         999    25
    7.8189   -3.6674   23.3047 C      0  0  0         999    26
    6.3266   -7.7964   21.1956 H      0  0  0         999    27
    5.6803   -7.3927   22.6391 H      0  0  0         999    28
    5.3682   -5.8341   24.1821 H      0  0  0         999    29
    4.7875   -3.9765   25.6809 H      0  0  0         999    30
    6.2479   -1.9751   27.0103 H      0  0  0         999    31
    4.9057   -1.5363   25.9722 H      0  0  0         999    32
    6.6075    0.3072   26.6407 H      0  0  0         999    33
    6.0377    0.2256   24.9884 H      0  0  0         999    34
    8.3921    0.6131   24.8908 H      0  0  0         999    35
    8.7130   -0.6552   26.0530 H      0  0  0         999    36
   10.1767   -1.5667   23.2782 H      0  0  0         999    37
    8.8494   -1.6604   22.1191 H      0  0  0         999    38
   10.0374    0.4891   21.9315 H      0  0  0         999    39
    9.7054    0.8217   23.6305 H      0  0  0         999    40
    7.4744    1.2187   23.0722 H      0  0  0         999    41
    5.8956    1.7677   21.4200 H      0  0  0         999    42
    4.1920    2.3750   19.7204 H      0  0  0         999    43
    3.5802    2.3760   17.3164 H      0  0  0         999    44
    5.1662    1.4920   15.6805 H      0  0  0         999    45
    7.8843    0.5566   18.6493 H      0  0  0         999    46
    8.6468   -3.5661   22.6668 H      0  0  0         999    47
  1  2  1  0
  1 27  1  0
  1 28  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  8 25  2  0
  9 10  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 13 37  1  0
 13 38  1  0
 14 15  1  0
 14 39  1  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 24 46  1  0
 25 26  1  0
 26 47  1  0
M  END
>  <Name>  (401)
PET-SGC-59809fea-1
 
>  <G-TOT>  (401)
-37.022
 
>  <RESIDUE_1>  (401)
HIS(41)A
 
>  <RESIDUE_2>  (401)
SER(144)A
 
>  <RESIDUE_3>  (401)
GLU(166)A
 
>  <original SMILES>  (401)
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (401)
x0195_0,x0434_0
 
>  <ref_pdb>  (401)
x1093_0
 
$$$$
GAB-REV-4a4e2ff3-19
  THINK    52020    3D                        GAB-REV-4A4E2FF3-19(1)
 
 47 50                        999 V2000
    8.4257   -3.3496   22.0519 C      0  0  0         999     1
    7.3748   -4.3966   21.8506 C      0  0  0         999     2
    6.2124   -4.1306   22.0439 O      0  0  0           1  1335
    7.7275   -5.6425   21.4514 N      0  0  0           1   312
    6.7157   -6.6351   21.2622 C      0  0  0         999     5
    5.5474   -6.3740   22.2037 C      0  0  0         999     6
    6.0367   -6.4259   23.6175 C      0  0  0         999     7
    7.3175   -6.0905   24.0547 C      0  0  0         999     8
    7.3492   -6.2858   25.4376 N      0  0  0           3   331
    6.1008   -6.7328   25.8791 C      0  0  0         999    10
    5.6073   -7.0669   27.1525 C      0  0  0         999    11
    6.4584   -6.9664   28.2974 N      0  0  0         999    12
    7.8106   -6.5262   28.1468 C      0  0  0         999    13
    5.9570   -7.3061   29.5929 C      0  0  0         999    14
    6.7938   -7.2072   30.7184 C      0  0  0         999    15
    6.3021   -7.5419   31.9935 C      0  0  0         999    16
    7.0438   -7.4996   33.3116 O      0  0  0         999    17
    6.0005   -7.9708   34.3602 C      0  0  0         999    18
    4.6921   -8.2688   33.5793 O      0  0  0         999    19
    5.0272   -7.9584   32.1388 C      0  0  0         999    20
    4.1347   -8.0752   31.0177 C      0  0  0         999    21
    4.6261   -7.7394   29.7427 C      0  0  0         999    22
    3.5628   -7.8629   28.3167 Cl     0  0  0         999    23
    4.2769   -7.5000   27.3014 C      0  0  0         999    24
    3.4389   -7.5994   26.1768 C      0  0  0         999    25
    2.1340   -8.0242   26.3233 F      0  0  0         999    26
    3.9320   -7.2650   24.9014 C      0  0  0         999    27
    5.2621   -6.8311   24.7527 C      0  0  0         999    28
    9.3986   -3.7646   21.8338 H      0  0  0         999    29
    8.2343   -2.5175   21.3904 H      0  0  0         999    30
    8.4016   -3.0079   23.0762 H      0  0  0         999    31
    8.6599   -5.8596   21.2952 H      0  0  0         999    32
    6.3670   -6.6009   20.2406 H      0  0  0         999    33
    7.1292   -7.6117   21.4669 H      0  0  0         999    34
    4.7913   -7.1311   22.0569 H      0  0  0         999    35
    5.1288   -5.3993   22.0004 H      0  0  0         999    36
    8.1112   -5.7536   23.4555 H      0  0  0         999    37
    8.1207   -6.1341   26.0056 H      0  0  0         999    38
    8.2977   -6.5126   29.1106 H      0  0  0         999    39
    8.3366   -7.2020   27.4888 H      0  0  0         999    40
    7.8206   -5.5322   27.7246 H      0  0  0         999    41
    7.7865   -6.8832   30.6073 H      0  0  0         999    42
    6.3502   -8.8729   34.8403 H      0  0  0         999    43
    5.8311   -7.1970   35.0943 H      0  0  0         999    44
    3.1450   -8.4015   31.1466 H      0  0  0         999    45
    3.9097   -7.7492   28.2530 H      0  0  0         999    46
    3.3071   -7.3397   24.0609 H      0  0  0         999    47
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 28  2  0
 11 24  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 15 42  1  0
 16 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 43  1  0
 18 44  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 45  1  0
 22 23  1  0
 24 25  1  0
 24 46  1  0
 25 27  2  0
 25 26  1  0
 27 28  1  0
 27 47  1  0
M  END
>  <Name>  (402)
GAB-REV-4a4e2ff3-19
 
>  <G-TOT>  (402)
-36.943
 
>  <RESIDUE_1>  (402)
HIS(41)A
 
>  <RESIDUE_2>  (402)
CYS(44)A
 
>  <RESIDUE_3>  (402)
GLY(143)A
 
>  <original SMILES>  (402)
CC(=O)NCCc1c[nH]c2c(N(C)c3cc4c(cc3Cl)OCO4)cc(F)cc12
 
>  <ref_mols>  (402)
x0104_0
 
>  <ref_pdb>  (402)
x1093_0
 
$$$$
RAF-POL-950dada1-23
  THINK    52020    3D                        RAF-POL-950DADA1-23(1)
 
 31 33                        999 V2000
    8.8491    0.8989   21.2314 O      0  0  0           1  1621
    8.1594   -0.0786   21.0634 C      0  0  0         999     2
    8.0060   -0.9798   22.0636 N      0  0  0         999     3
    7.1790   -2.1822   21.9081 C      0  0  0         999     4
    7.9837   -3.4589   22.2247 C      0  0  0         999     5
    8.7560   -3.3906   23.5520 C      0  0  0         999     6
    9.4933   -2.0529   23.7459 C      0  1  0         999     7
    9.8891   -1.9450   25.0635 F      0  0  0         999     8
    8.6575   -0.8130   23.3696 C      0  0  0         999     9
    7.4738   -0.2945   19.7503 C      0  0  0         999    10
    7.6180    0.6267   18.6980 C      0  0  0         999    11
    6.9626    0.3731   17.4759 C      0  0  0         999    12
    6.1895   -0.7167   17.2640 N      0  0  0           1  1344
    6.0417   -1.5991   18.2810 C      0  0  0         999    14
    5.2935   -2.7741   18.2832 N      0  0  0         999    15
    5.4373   -3.3294   19.4963 C      0  0  0         999    16
    6.2693   -2.5312   20.2836 N      0  0  0           1  1335
    6.6603   -1.4253   19.5183 C      0  0  0         999    18
    6.8133   -2.2341   20.8932 H      0  0  0         999    19
    6.3378   -2.1202   22.5825 H      0  0  0         999    20
    7.3096   -4.3022   22.2524 H      0  0  0         999    21
    8.6940   -3.6186   21.4269 H      0  0  0         999    22
    9.4728   -4.1978   23.5860 H      0  0  0         999    23
    8.0557   -3.5181   24.3642 H      0  0  0         999    24
   10.3787   -2.0631   23.1275 H      0  0  0         999    25
    9.3010    0.0538   23.3383 H      0  0  0         999    26
    7.8989   -0.6596   24.1229 H      0  0  0         999    27
    8.2042    1.4892   18.8203 H      0  0  0         999    28
    7.0799    1.0629   16.6930 H      0  0  0         999    29
    4.7680   -3.1246   17.5471 H      0  0  0         999    30
    4.9916   -4.2281   19.8064 H      0  0  0         999    31
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 19  1  0
  4 20  1  0
  5  6  1  0
  5 21  1  0
  5 22  1  0
  6  7  1  0
  6 23  1  0
  6 24  1  0
  7  8  1  0
  7  9  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 11  1  0
 10 18  2  0
 11 12  2  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 13 14  2  0
 14 18  1  0
 14 15  1  0
 15 16  1  0
 15 30  1  0
 16 17  2  0
 16 31  1  0
 17 18  1  0
M  END
>  <Name>  (403)
RAF-POL-950dada1-23
 
>  <G-TOT>  (403)
-36.913
 
>  <RESIDUE_1>  (403)
GLY(143)A
 
>  <RESIDUE_2>  (403)
SER(144)A
 
>  <RESIDUE_3>  (403)
GLU(166)A
 
>  <original SMILES>  (403)
O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1
 
>  <ref_mols>  (403)
x0967_0
 
>  <ref_pdb>  (403)
x1093_0
 
$$$$
CHR-SOS-1f323c23-6
  THINK    52020    3D                        CHR-SOS-1F323C23-6(1)
 
 50 52                        999 V2000
   11.4482    1.9319   22.9592 C      0  0  0         999     1
   12.2038    3.2217   22.8795 C      0  0  0         999     2
   13.6083    3.2429   22.9433 C      0  0  0         999     3
   14.2751    4.4816   22.8513 C      0  0  0         999     4
   13.6276    5.6616   22.7118 N      0  0  0         999     5
   12.2744    5.6422   22.6613 C      0  0  0         999     6
   11.5308    4.4466   22.7398 C      0  0  0         999     7
   10.1031    4.4810   22.6776 N      0  0  0           1  1822
    9.3940    3.3287   22.7534 C      0  0  0         999     9
    9.9682    2.2729   22.8736 O      0  0  0         999    10
    8.0408    3.3606   22.6944 N      0  0  0         999    11
    7.3607    4.6105   22.5517 C      0  0  0         999    12
    6.1368    4.4241   21.8830 O      0  0  0           3  1628
    6.3001    3.3443   20.9958 C      0  0  0         999    14
    7.5365    2.6797   20.9174 C      0  0  0         999    15
    7.7014    1.6007   20.0298 C      0  0  0         999    16
    6.6297    1.1847   19.2201 C      0  0  0         999    17
    6.8426   -0.2075   18.0754 S      0  0  0         999    18
    8.2112   -0.2702   17.6637 O      0  0  0         999    19
    6.0002   -0.0301   16.9334 O      0  0  0           1  1344
    6.4072   -1.7505   18.9274 C      0  0  0         999    21
    5.3911    1.8492   19.2983 C      0  0  0         999    22
    5.2259    2.9282   20.1861 C      0  0  0         999    23
    8.2508    5.5975   21.7680 C      0  0  0         999    24
    8.2762    6.9309   22.5449 C      0  0  0         999    25
    7.4763    6.7254   23.8489 C      0  0  0         999    26
    7.1182    5.2296   23.9434 C      0  0  0         999    27
   10.3883    2.1284   22.8925 H      0  0  0         999    28
   11.6647    1.4467   23.8994 H      0  0  0         999    29
   11.7472    1.2885   22.1449 H      0  0  0         999    30
   14.1510    2.3516   23.0568 H      0  0  0         999    31
   15.3242    4.4890   22.8936 H      0  0  0         999    32
   11.7594    6.5519   22.5603 H      0  0  0         999    33
    9.6421    5.3290   22.5806 H      0  0  0         999    34
    7.5333    2.5356   22.7486 H      0  0  0         999    35
    8.3379    2.9893   21.5216 H      0  0  0         999    36
    8.6254    1.1052   19.9721 H      0  0  0         999    37
    6.5295   -2.5894   18.2578 H      0  0  0         999    38
    7.0512   -1.8799   19.7848 H      0  0  0         999    39
    5.3795   -1.7007   19.2554 H      0  0  0         999    40
    4.5903    1.5400   18.6933 H      0  0  0         999    41
    4.3015    3.4232   20.2454 H      0  0  0         999    42
    7.8322    5.7598   20.7858 H      0  0  0         999    43
    9.2518    5.2020   21.6813 H      0  0  0         999    44
    9.2976    7.1904   22.7841 H      0  0  0         999    45
    7.8250    7.7133   21.9526 H      0  0  0         999    46
    8.0857    7.0055   24.6950 H      0  0  0         999    47
    6.5752    7.3210   23.8281 H      0  0  0         999    48
    6.0771    5.1226   24.2102 H      0  0  0         999    49
    7.7422    4.7441   24.6790 H      0  0  0         999    50
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 31  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  8  9  1  0
  8 34  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 35  1  0
 12 24  1  0
 12 27  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 37  1  0
 17 22  2  0
 17 18  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 23 42  1  0
 24 25  1  0
 24 43  1  0
 24 44  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 49  1  0
 27 50  1  0
M  END
>  <Name>  (404)
CHR-SOS-1f323c23-6
 
>  <G-TOT>  (404)
-36.847
 
>  <RESIDUE_1>  (404)
SER(144)A
 
>  <RESIDUE_2>  (404)
GLU(166)A
 
>  <RESIDUE_3>  (404)
GLN(189)A
 
>  <original SMILES>  (404)
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(C)(=O)=O)cc2)CCCC1
 
>  <ref_mols>  (404)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (404)
x1093_0
 
$$$$
MAR-UNI-cd28c081-1
  THINK    52020    3D                        MAR-UNI-CD28C081-1(1)
 
 46 48                        999 V2000
    7.1095   -6.0683   20.9107 O      0  0  0           1   312
    7.3896   -5.3836   21.8663 C      0  0  0         999     2
    7.5221   -3.9226   21.8276 N      0  0  0           1  1309
    6.6900   -3.1770   22.7831 C      0  2  0         999     4
    6.9136   -3.6670   24.2305 C      0  0  0         999     5
    6.8736   -5.1983   24.3900 C      0  0  0         999     6
    7.6538   -5.9324   23.2860 C      0  0  0         999     7
    7.0325   -1.6948   22.6954 C      0  0  0         999     8
    8.4898   -1.4745   23.0840 C      0  0  0         999     9
    8.8073   -0.1050   23.0034 O      0  0  0         999    10
   10.1736   -0.0054   22.6783 C      0  0  0         999    11
   10.9426   -1.1712   22.4996 C      0  0  0         999    12
   12.3100   -1.0728   22.1754 C      0  0  0         999    13
   12.9104    0.1907   22.0300 C      0  0  0         999    14
   12.1410    1.3585   22.2085 C      0  0  0         999    15
   10.7735    1.2602   22.5322 C      0  0  0         999    16
    9.9553    2.5024   22.7199 C      0  0  0         999    17
    8.7815    2.4171   22.9971 O      0  0  0         999    18
   10.5314    3.7219   22.5787 N      0  0  0           1  1822
    9.7493    4.9083   22.7581 C      0  0  0         999    20
    8.3275    4.6376   22.3705 C      0  0  0         999    21
    7.2748    5.2595   22.9168 N      0  0  0         999    22
    6.1512    4.7205   22.2764 C      0  0  0         999    23
    6.5923    3.7767   21.3520 C      0  0  0         999    24
    7.9586    3.7306   21.4165 O      0  0  0         999    25
    8.1227   -3.4760   21.2083 H      0  0  0         999    26
    5.6485   -3.3124   22.5234 H      0  0  0         999    27
    6.1617   -3.2275   24.8719 H      0  0  0         999    28
    7.8835   -3.3187   24.5588 H      0  0  0         999    29
    7.2868   -5.4655   25.3539 H      0  0  0         999    30
    5.8417   -5.5206   24.3565 H      0  0  0         999    31
    7.3963   -6.9809   23.3120 H      0  0  0         999    32
    8.7110   -5.8370   23.4952 H      0  0  0         999    33
    6.3931   -1.1389   23.3679 H      0  0  0         999    34
    6.8742   -1.3497   21.6823 H      0  0  0         999    35
    8.6475   -1.8192   24.0968 H      0  0  0         999    36
    9.1296   -2.0301   22.4118 H      0  0  0         999    37
   10.4957   -2.1154   22.6081 H      0  0  0         999    38
   12.8835   -1.9442   22.0420 H      0  0  0         999    39
   13.9309    0.2638   21.7879 H      0  0  0         999    40
   12.5880    2.3028   22.1012 H      0  0  0         999    41
   11.4734    3.7909   22.3565 H      0  0  0         999    42
   10.1474    5.6984   22.1371 H      0  0  0         999    43
    9.7881    5.2117   23.7953 H      0  0  0         999    44
    5.1499    4.9827   22.4614 H      0  0  0         999    45
    5.9834    3.2014   20.7169 H      0  0  0         999    46
  1  2  2  0
  2  7  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4  8  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
  9 37  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 20 44  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
M  END
>  <Name>  (405)
MAR-UNI-cd28c081-1
 
>  <G-TOT>  (405)
-36.815
 
>  <RESIDUE_1>  (405)
HIS(41)A
 
>  <RESIDUE_2>  (405)
ASN(142)A
 
>  <RESIDUE_3>  (405)
GLN(189)A
 
>  <original SMILES>  (405)
O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1
 
>  <ref_mols>  (405)
x0107_0,x0387_0,x0397_0,x0426_0
 
>  <ref_pdb>  (405)
x1093_0
 
$$$$
NIM-UNI-bb9030bf-14
  THINK    52020    3D                        NIM-UNI-BB9030BF-14(1)
 
 35 36                        999 V2000
    5.6982   -6.6974   19.1429 C      0  0  0         999     1
    5.5398   -5.8269   20.1458 C      0  0  0         999     2
    6.7340   -5.3194   20.8920 C      0  0  0         999     3
    7.8410   -5.6961   20.5888 O      0  0  0           1   312
    6.5734   -4.4368   21.9079 N      0  0  0           1  1309
    7.7219   -3.9591   22.6135 C      0  2  0         999     6
    8.2368   -2.7220   21.9452 C      0  0  0         999     7
    9.4147   -2.4575   21.9890 O      0  0  0         999     8
    7.3814   -1.8994   21.2916 N      0  0  0         999     9
    7.8853   -0.7208   20.6569 C      0  0  0         999    10
    7.0328   -0.3967   19.4702 C      0  0  0         999    11
    5.6752    0.5864   19.5122 S      0  0  0         999    12
    5.4212    0.3659   17.8603 C      0  0  0         999    13
    6.3040   -0.4149   17.2556 N      0  0  0           1  1344
    7.2490   -0.8639   18.1916 C      0  0  0         999    15
    7.3423   -3.6464   24.0275 C      0  0  0         999    16
    8.0146   -2.6351   24.7330 C      0  0  0         999    17
    7.6239   -2.3859   26.0605 C      0  0  0         999    18
    6.5755   -3.1465   26.6168 C      0  0  0         999    19
    5.9241   -4.1174   25.9355 N      0  0  0         999    20
    6.3072   -4.3651   24.6601 C      0  0  0         999    21
    4.8605   -7.0535   18.6196 H      0  0  0         999    22
    6.6602   -7.0250   18.8797 H      0  0  0         999    23
    4.5778   -5.4994   20.4092 H      0  0  0         999    24
    5.6864   -4.1317   22.1547 H      0  0  0         999    25
    8.4905   -4.7181   22.6063 H      0  0  0         999    26
    6.4347   -2.1080   21.2537 H      0  0  0         999    27
    8.9012   -0.8940   20.3327 H      0  0  0         999    28
    7.8637    0.1034   21.3545 H      0  0  0         999    29
    4.6217    0.8143   17.3486 H      0  0  0         999    30
    8.0481   -1.4973   17.9408 H      0  0  0         999    31
    8.7852   -2.0824   24.2830 H      0  0  0         999    32
    8.1059   -1.6452   26.6283 H      0  0  0         999    33
    6.2859   -2.9502   27.6068 H      0  0  0         999    34
    5.8145   -5.1209   24.1225 H      0  0  0         999    35
  1  2  2  0
  1 22  1  0
  1 23  1  0
  2  3  1  0
  2 24  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 16  1  0
  6 26  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 15  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 30  1  0
 14 15  1  0
 15 31  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 19 20  2  0
 19 34  1  0
 20 21  1  0
 21 35  1  0
M  END
>  <Name>  (406)
NIM-UNI-bb9030bf-14
 
>  <G-TOT>  (406)
-36.806
 
>  <RESIDUE_1>  (406)
HIS(41)A
 
>  <RESIDUE_2>  (406)
ASN(142)A
 
>  <RESIDUE_3>  (406)
SER(144)A
 
>  <original SMILES>  (406)
C=CC(=O)NC(C(=O)NCc1cncs1)c1cccnc1
 
>  <ref_mols>  (406)
x0434_0
 
>  <ref_pdb>  (406)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-12
  THINK    52020    3D                        GAB-REV-70CC3CA5-12(1)
 
 39 41                        999 V2000
    3.9910    2.1844   20.1336 C      0  0  0         999     1
    4.9772    1.5716   19.1888 C      0  0  0         999     2
    4.7283    1.5349   17.8054 C      0  0  0         999     3
    5.6933    0.9583   16.9546 C      0  0  0         999     4
    6.8533    0.4273   17.4050 N      0  0  0           1  1344
    7.0887    0.4529   18.7389 C      0  0  0         999     6
    6.1789    1.0160   19.6573 C      0  0  0         999     7
    6.4776    1.0211   21.0558 N      0  0  0         999     8
    7.6383    0.4835   21.5026 C      0  0  0         999     9
    8.4211    0.0001   20.7197 O      0  0  0           1  1621
    7.9511    0.4889   22.9668 C      0  0  0         999    11
    7.4140   -0.7828   23.6101 C      0  0  0         999    12
    8.0186   -1.9294   23.0062 N      0  0  0         999    13
    8.2040   -3.1180   23.7795 C      0  0  0         999    14
    7.7930   -3.1532   25.1236 C      0  0  0         999    15
    7.9756   -4.3217   25.8859 C      0  0  0         999    16
    8.5695   -5.4559   25.3044 C      0  0  0         999    17
    8.8367   -6.6684   25.8463 N      0  0  0           1   331
    9.4137   -7.3845   24.8798 N      0  0  0         999    19
    9.5287   -6.6824   23.6773 C      0  0  0         999    20
    8.9905   -5.4208   23.9286 C      0  0  0         999    21
    8.7979   -4.2534   23.1961 C      0  0  0         999    22
    4.3653    2.1133   21.1442 H      0  0  0         999    23
    3.0505    1.6584   20.0617 H      0  0  0         999    24
    3.8432    3.2230   19.8766 H      0  0  0         999    25
    3.8384    1.9306   17.4125 H      0  0  0         999    26
    5.5026    0.9400   15.9222 H      0  0  0         999    27
    7.9821    0.0378   19.1024 H      0  0  0         999    28
    5.8492    1.4093   21.6846 H      0  0  0         999    29
    9.0214    0.5359   23.1045 H      0  0  0         999    30
    7.4905    1.3490   23.4300 H      0  0  0         999    31
    6.3436   -0.8287   23.4735 H      0  0  0         999    32
    7.6401   -0.7731   24.6662 H      0  0  0         999    33
    8.3008   -1.9012   22.0785 H      0  0  0         999    34
    7.3494   -2.3069   25.5590 H      0  0  0         999    35
    7.6682   -4.3467   26.8896 H      0  0  0         999    36
    8.6472   -6.9571   26.7528 H      0  0  0         999    37
    9.9349   -7.0315   22.7740 H      0  0  0         999    38
    9.1003   -4.2188   22.1913 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 35  1  0
 16 17  2  0
 16 36  1  0
 17 21  1  0
 17 18  1  0
 18 19  1  0
 18 37  1  0
 19 20  2  0
 20 21  1  0
 20 38  1  0
 21 22  2  0
 22 39  1  0
M  END
>  <Name>  (407)
GAB-REV-70cc3ca5-12
 
>  <G-TOT>  (407)
-36.793
 
>  <RESIDUE_1>  (407)
CYS(44)A
 
>  <RESIDUE_2>  (407)
SER(144)A
 
>  <RESIDUE_3>  (407)
GLU(166)A
 
>  <original SMILES>  (407)
Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1
 
>  <ref_mols>  (407)
x0107_0
 
>  <ref_pdb>  (407)
x1093_0
 
$$$$
PET-SGC-6016d8e6-1
  THINK    52020    3D                        PET-SGC-6016D8E6-1(1)
 
 46 48                        999 V2000
    3.4730    1.4323   20.1457 C      0  0  0         999     1
    4.6273    0.9611   19.3170 C      0  0  0         999     2
    4.4364    0.5120   17.9985 C      0  0  0         999     3
    5.5565    0.0899   17.2536 C      0  0  0         999     4
    6.8155    0.0881   17.7489 N      0  0  0           1  1344
    6.9984    0.5108   19.0228 C      0  0  0         999     6
    5.9333    0.9546   19.8332 C      0  0  0         999     7
    6.1812    1.3948   21.1709 N      0  0  0         999     8
    7.4432    1.3864   21.6641 C      0  0  0         999     9
    8.3590    1.0071   20.9736 O      0  0  0           1  1621
    7.7027    1.8472   23.0645 C      0  0  0         999    11
    7.5982    0.6865   24.0042 C      0  0  0         999    12
    7.1885    0.9118   25.2756 N      0  0  0           1  1823
    7.0911   -0.1495   26.1089 C      0  0  0         999    14
    7.3977   -1.4682   25.7159 C      0  0  0         999    15
    7.2676   -2.5512   26.6407 N      0  0  0         999    16
    6.7807   -1.8965   27.9272 C      0  0  0         999    17
    7.8220   -0.9098   28.4368 C      0  0  0         999    18
    9.1335   -1.6331   28.7148 C      0  0  0         999    19
    9.6515   -2.2834   27.4394 O      0  0  0         999    20
    8.6336   -3.2892   26.9170 C      0  0  0         999    21
    7.6932   -3.8053   25.8314 C      0  0  0         999    22
    7.8336   -1.7009   24.3996 C      0  0  0         999    23
    7.9300   -0.6003   23.5328 C      0  0  0         999    24
    3.8264    1.7330   21.1210 H      0  0  0         999    25
    2.7586    0.6296   20.2549 H      0  0  0         999    26
    2.9994    2.2723   19.6594 H      0  0  0         999    27
    3.4755    0.4912   17.5756 H      0  0  0         999    28
    5.4064   -0.2386   16.2678 H      0  0  0         999    29
    7.9697    0.5078   19.4216 H      0  0  0         999    30
    5.4458    1.6994   21.7254 H      0  0  0         999    31
    8.6949    2.2695   23.1251 H      0  0  0         999    32
    6.9751    2.5974   23.3371 H      0  0  0         999    33
    6.7718    0.0169   27.0953 H      0  0  0         999    34
    5.8556   -1.3734   27.7349 H      0  0  0         999    35
    6.6128   -2.6577   28.6748 H      0  0  0         999    36
    7.4657   -0.4516   29.3475 H      0  0  0         999    37
    7.9858   -0.1453   27.6916 H      0  0  0         999    38
    9.8634   -0.9243   29.0773 H      0  0  0         999    39
    8.9707   -2.3939   29.4638 H      0  0  0         999    40
    8.9507   -4.2035   27.3965 H      0  0  0         999    41
    7.8602   -3.0490   27.6317 H      0  0  0         999    42
    7.1591   -4.6864   26.1552 H      0  0  0         999    43
    7.9698   -3.7011   24.7926 H      0  0  0         999    44
    8.0796   -2.6686   24.0746 H      0  0  0         999    45
    8.2468   -0.7345   22.5408 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  8 31  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 24  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 34  1  0
 15 23  1  0
 15 16  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 35  1  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 21  1  0
 21 22  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 46  1  0
M  END
>  <Name>  (408)
PET-SGC-6016d8e6-1
 
>  <G-TOT>  (408)
-36.79
 
>  <RESIDUE_1>  (408)
SER(144)A
 
>  <RESIDUE_2>  (408)
GLU(166)A
 
>  <RESIDUE_3>  (408)
GLN(189)A
 
>  <original SMILES>  (408)
Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1
 
>  <ref_mols>  (408)
x0107_0,x1077_0
 
>  <ref_pdb>  (408)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-6
  THINK    52020    3D                        GAB-REV-70CC3CA5-6(18)
 
 48 50                        999 V2000
    6.7931   -6.4276   24.8596 C      0  0  0         999     1
    5.7141   -6.4043   23.8220 C      0  0  0         999     2
    4.6890   -7.3665   23.8216 C      0  0  0         999     3
    3.6883   -7.2954   22.8311 C      0  0  0         999     4
    3.6673   -6.3452   21.8684 N      0  0  0         999     5
    4.6608   -5.4242   21.8619 C      0  0  0         999     6
    5.6956   -5.4208   22.8197 C      0  0  0         999     7
    6.7189   -4.4231   22.7707 N      0  0  0           1  1309
    6.6866   -3.4659   21.8122 C      0  0  0         999     9
    5.7932   -3.4553   20.9991 O      0  0  0           1  1335
    7.7580   -2.4216   21.7608 C      0  0  0         999    11
    7.3485   -1.2254   22.6101 C      0  0  0         999    12
    8.3839   -0.2398   22.5713 N      0  0  0         999    13
    9.6707   -0.6304   22.4044 C      0  0  0         999    14
    9.9358   -1.8035   22.2898 O      0  0  0         999  1823
   10.7637    0.3917   22.3621 C      0  0  0         999    16
   12.1003   -0.0149   22.2038 C      0  0  0         999    17
   13.1287    0.9447   22.1648 C      0  0  0         999    18
   12.8210    2.3114   22.2839 C      0  0  0         999    19
   11.4832    2.7194   22.4423 C      0  0  0         999    20
   10.8864    3.9745   22.5851 N      0  0  0           1  1822
    9.5016    3.8269   22.7043 C      0  0  0         999    22
    9.2157    2.4629   22.6449 C      0  0  0         999    23
   10.4641    1.7686   22.4801 C      0  0  0         999    24
    7.1216   -1.6631   24.0511 C      0  0  0         999    25
    6.0621   -0.6285   22.0549 C      0  0  0         999    26
    7.4789   -5.6114   24.6871 H      0  0  0         999    27
    7.3277   -7.3641   24.8003 H      0  0  0         999    28
    6.3519   -6.3262   25.8402 H      0  0  0         999    29
    4.6690   -8.1254   24.5470 H      0  0  0         999    30
    2.9228   -8.0141   22.8411 H      0  0  0         999    31
    4.6603   -4.6853   21.1159 H      0  0  0         999    32
    7.4364   -4.4317   23.4235 H      0  0  0         999    33
    8.6797   -2.8344   22.1433 H      0  0  0         999    34
    7.9026   -2.1044   20.7386 H      0  0  0         999    35
    8.1668    0.7010   22.6636 H      0  0  0         999    36
   12.3313   -1.0352   22.1147 H      0  0  0         999    37
   14.1264    0.6398   22.0466 H      0  0  0         999    38
   13.5888    3.0272   22.2548 H      0  0  0         999    39
   11.3610    4.8202   22.5993 H      0  0  0         999    40
    8.8030    4.6025   22.8180 H      0  0  0         999    41
    8.2640    2.0239   22.7087 H      0  0  0         999    42
    6.8313   -0.8148   24.6533 H      0  0  0         999    43
    6.3396   -2.4074   24.0803 H      0  0  0         999    44
    8.0339   -2.0863   24.4448 H      0  0  0         999    45
    5.7622    0.2213   22.6501 H      0  0  0         999    46
    5.2818   -1.3749   22.0779 H      0  0  0         999    47
    6.2250   -0.3120   21.0353 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 30  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 25  1  0
 12 26  1  0
 12 13  1  0
 13 14  1  0
 13 36  1  0
 14 16  1  0
 14 15  2  0
 16 17  1  0
 16 24  2  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  2  0
 19 39  1  0
 20 24  1  0
 20 21  1  0
 21 22  1  0
 21 40  1  0
 22 23  2  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END
>  <Name>  (409)
GAB-REV-70cc3ca5-6
 
>  <G-TOT>  (409)
-36.718
 
>  <RESIDUE_1>  (409)
ASN(142)A
 
>  <RESIDUE_2>  (409)
GLY(143)A
 
>  <RESIDUE_3>  (409)
GLN(189)A
 
>  <original SMILES>  (409)
Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12
 
>  <ref_mols>  (409)
x0107_0
 
>  <ref_pdb>  (409)
x1093_0
 
$$$$
MAT-GIT-deadff56-3
  THINK    52020    3D                        MAT-GIT-DEADFF56-3(1)
 
 39 41                        999 V2000
    8.4256   -3.3494   22.0517 C      0  0  0         999     1
    7.3748   -4.3965   21.8505 C      0  0  0         999     2
    6.2124   -4.1307   22.0440 O      0  0  0           1  1335
    7.7275   -5.6425   21.4513 N      0  0  0           1   312
    6.7157   -6.6351   21.2622 C      0  0  0         999     5
    5.5475   -6.3740   22.2038 C      0  0  0         999     6
    6.0367   -6.4260   23.6176 C      0  0  0         999     7
    7.3175   -6.0906   24.0548 C      0  0  0         999     8
    7.3491   -6.2858   25.4377 N      0  0  0           3   331
    6.1006   -6.7329   25.8792 C      0  0  0         999    10
    5.6072   -7.0671   27.1526 C      0  0  0         999    11
    6.4979   -6.9619   28.3512 C      0  0  0         999    12
    7.8352   -6.5473   28.3483 N      0  0  0         999    13
    8.2280   -6.6077   29.6253 C      0  0  0         999    14
    7.2322   -7.0342   30.4555 O      0  0  0         999    15
    6.1414   -7.2590   29.6625 C      0  0  0         999    16
    4.8008   -7.7398   30.1237 C      0  0  0         999    17
    4.2768   -7.5002   27.3014 C      0  0  0         999    18
    3.4388   -7.5995   26.1768 C      0  0  0         999    19
    2.0234   -8.0606   26.3355 C      0  0  0         999    20
    0.8415   -8.4454   26.4682 N      0  0  0         999    21
    3.9320   -7.2653   24.9014 C      0  0  0         999    22
    2.8709   -7.3920   23.4741 Cl     0  0  0         999    23
    5.2621   -6.8312   24.7528 C      0  0  0         999    24
    9.3985   -3.7644   21.8334 H      0  0  0         999    25
    8.2340   -2.5174   21.3903 H      0  0  0         999    26
    8.4017   -3.0078   23.0759 H      0  0  0         999    27
    8.6599   -5.8595   21.2950 H      0  0  0         999    28
    6.3668   -6.6007   20.2406 H      0  0  0         999    29
    7.1293   -7.6116   21.4667 H      0  0  0         999    30
    4.7913   -7.1311   22.0570 H      0  0  0         999    31
    5.1288   -5.3993   22.0006 H      0  0  0         999    32
    8.1112   -5.7536   23.4557 H      0  0  0         999    33
    8.1207   -6.1342   26.0058 H      0  0  0         999    34
    9.1934   -6.3551   29.9523 H      0  0  0         999    35
    4.8262   -7.8844   31.1938 H      0  0  0         999    36
    4.5691   -8.6772   29.6398 H      0  0  0         999    37
    4.0474   -7.0072   29.8746 H      0  0  0         999    38
    3.9095   -7.7494   28.2530 H      0  0  0         999    39
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
 10 11  1  0
 10 24  2  0
 11 12  1  0
 11 18  2  0
 12 16  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 35  1  0
 15 16  1  0
 16 17  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 19 20  1  0
 19 22  2  0
 20 21  3  0
 22 24  1  0
 22 23  1  0
M  END
>  <Name>  (410)
MAT-GIT-deadff56-3
 
>  <G-TOT>  (410)
-36.696
 
>  <RESIDUE_1>  (410)
HIS(41)A
 
>  <RESIDUE_2>  (410)
CYS(44)A
 
>  <RESIDUE_3>  (410)
GLY(143)A
 
>  <original SMILES>  (410)
CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12
 
>  <ref_mols>  (410)
x0104_0,x0434_0,x0678_0
 
>  <ref_pdb>  (410)
x1093_0
 
$$$$
MAK-UNK-212f693e-25
  THINK    52020    3D                        MAK-UNK-212F693E-25(1)
 
 30 31                        999 V2000
    5.9438   -0.9346   17.3227 N      0  0  0           1  1344
    5.7999   -1.9865   17.9824 C      0  0  0         999     2
    5.9037   -1.9537   19.4755 C      0  0  0         999     3
    5.7607   -2.9695   20.1135 O      0  0  0           1  1335
    6.1580   -0.7843   20.1110 N      0  0  0         999     5
    6.2682   -0.7001   21.5720 C      0  0  0         999     6
    7.6119   -0.0736   21.9960 C      0  0  0         999     7
    7.9441    1.2349   21.2609 C      0  0  0         999     8
    9.2986    1.5512   21.4725 O      0  0  0           1  1621
    9.9951    0.3398   21.6373 C      0  0  0         999    10
    9.3780   -0.9734   21.5892 C      0  0  0         999    11
   10.3064   -1.9682   21.7834 C      0  0  0         999    12
   11.8503   -1.3484   22.0130 S      0  0  0         999    13
   11.3482    0.2469   21.8647 C      0  0  0         999    14
    7.6756    1.1542   19.7470 C      0  0  0         999    15
    6.3403    0.4766   19.3795 C      0  0  0         999    16
    5.8766   -0.9558   16.3552 H      0  0  0         999    17
    5.6063   -2.8931   17.4894 H      0  0  0         999    18
    6.1889   -1.6916   21.9929 H      0  0  0         999    19
    5.4609   -0.0913   21.9512 H      0  0  0         999    20
    7.5926    0.1149   23.0592 H      0  0  0         999    21
    8.3976   -0.7860   21.7920 H      0  0  0         999    22
    7.3373    2.0261   21.6760 H      0  0  0         999    23
    8.3544   -1.1415   21.4270 H      0  0  0         999    24
   10.0777   -2.9930   21.7876 H      0  0  0         999    25
   11.9904    1.0745   21.9368 H      0  0  0         999    26
    7.6889    2.1520   19.3338 H      0  0  0         999    27
    8.4764    0.5901   19.2921 H      0  0  0         999    28
    6.3221    0.2781   18.3181 H      0  0  0         999    29
    5.5284    1.1451   19.6253 H      0  0  0         999    30
  1  2  2  0
  1 17  1  0
  2  3  1  0
  2 18  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 19  1  0
  6 20  1  0
  7  8  1  0
  7 21  1  0
  7 22  1  0
  8 15  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 24  1  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 14 26  1  0
 15 16  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
M  END
>  <Name>  (411)
MAK-UNK-212f693e-25
 
>  <G-TOT>  (411)
-36.694
 
>  <RESIDUE_1>  (411)
GLY(143)A
 
>  <RESIDUE_2>  (411)
SER(144)A
 
>  <RESIDUE_3>  (411)
GLU(166)A
 
>  <original SMILES>  (411)
N=CC(=O)N1CCC(Oc2ccsc2)CC1
 
>  <ref_mols>  (411)
x0689_0
 
>  <ref_pdb>  (411)
x1093_0
 
$$$$
LON-WEI-adc59df6-86
  THINK    52020    3D                        LON-WEI-ADC59DF6-86(16)
 
 56 57                        999 V2000
    8.1173   -0.1467   18.5942 C      0  0  0         999     1
    8.0952   -0.6647   19.8265 C      0  0  0         999     2
    8.7657    0.0569   20.9538 C      0  0  0         999     3
    9.3310    1.1048   20.7491 O      0  0  0           1  1621
    8.7385   -0.4652   22.2039 N      0  0  0         999     5
    8.0538   -1.6990   22.4360 C      0  1  0         999     6
    9.0440   -2.8618   22.2623 C      0  0  0         999     7
    8.3462   -4.2309   22.1662 C      0  0  0         999     8
    7.1031   -4.2415   21.2540 C      0  2  0         999     9
    6.3415   -5.5443   21.4587 C      0  0  0         999    10
    6.2131   -3.1095   21.5452 N      0  0  0           1  1335
    6.8312   -1.7792   21.4998 C      0  0  0         999    12
    9.3891    0.2123   23.2823 C      0  1  0         999    13
   10.8089   -0.2511   23.3840 C      0  0  0         999    14
   11.3570   -0.2565   24.4603 O      0  0  0         999    15
   11.4739   -0.6617   22.2772 N      0  0  0         999    16
   12.8300   -1.1034   22.3805 C      0  0  0         999    17
   13.3436   -1.5075   21.0049 C      0  0  0         999    18
   13.6899    0.0278   22.9289 C      0  0  0         999    19
   12.9040   -2.2989   23.3212 C      0  0  0         999    20
    8.6746   -0.0901   24.5627 C      0  0  0         999    21
    9.0633   -1.1880   25.3471 C      0  0  0         999    22
    8.3554   -1.4327   26.5369 C      0  0  0         999    23
    7.3031   -0.5652   26.8943 C      0  0  0         999    24
    6.9315    0.4955   26.1412 N      0  0  0           1  1823
    7.6064    0.7254   24.9894 C      0  0  0         999    26
    7.6471   -0.6529   17.8035 H      0  0  0         999    27
    8.6049    0.7661   18.4170 H      0  0  0         999    28
    7.6076   -1.5776   20.0037 H      0  0  0         999    29
    7.7005   -1.7040   23.4565 H      0  0  0         999    30
    9.7284   -2.8715   23.0978 H      0  0  0         999    31
    9.6093   -2.6997   21.3566 H      0  0  0         999    32
    9.0542   -4.9617   21.8040 H      0  0  0         999    33
    8.0382   -4.5230   23.1593 H      0  0  0         999    34
    7.4231   -4.1802   20.2243 H      0  0  0         999    35
    5.4672   -5.5645   20.8248 H      0  0  0         999    36
    6.9830   -6.3769   21.2107 H      0  0  0         999    37
    6.0365   -5.6225   22.4918 H      0  0  0         999    38
    5.4449   -3.1303   20.9052 H      0  0  0         999    39
    6.1044   -1.0384   21.7988 H      0  0  0         999    40
    7.1484   -1.5729   20.4884 H      0  0  0         999    41
    9.3700    1.2771   23.1024 H      0  0  0         999    42
   11.0301   -0.6559   21.4146 H      0  0  0         999    43
   12.7402   -2.3098   20.6065 H      0  0  0         999    44
   14.3685   -1.8376   21.0880 H      0  0  0         999    45
   13.2937   -0.6579   20.3401 H      0  0  0         999    46
   13.3339    0.3222   23.9052 H      0  0  0         999    47
   14.7140   -0.3064   23.0070 H      0  0  0         999    48
   13.6391    0.8734   22.2592 H      0  0  0         999    49
   12.5417   -2.0217   24.3001 H      0  0  0         999    50
   13.9289   -2.6301   23.3992 H      0  0  0         999    51
   12.2972   -3.1015   22.9288 H      0  0  0         999    52
    9.8587   -1.8076   25.0539 H      0  0  0         999    53
    8.6062   -2.2479   27.1492 H      0  0  0         999    54
    6.7831   -0.7512   27.7873 H      0  0  0         999    55
    7.3235    1.5413   24.3921 H      0  0  0         999    56
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 12  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 11  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 14  1  0
 13 21  1  0
 13 42  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 43  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 53  1  0
 23 24  1  0
 23 54  1  0
 24 25  2  0
 24 55  1  0
 25 26  1  0
 26 56  1  0
M  END
>  <Name>  (412)
LON-WEI-adc59df6-86
 
>  <G-TOT>  (412)
-36.659
 
>  <RESIDUE_1>  (412)
GLY(143)A
 
>  <RESIDUE_2>  (412)
GLU(166)A
 
>  <RESIDUE_3>  (412)
GLN(189)A
 
>  <original SMILES>  (412)
C=CC(=O)N(C1CCC(C)NC1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (412)
x0072_0
 
>  <ref_pdb>  (412)
x1093_0
 
$$$$
RAF-POL-b61b4b25-6
  THINK    52020    3D                        RAF-POL-B61B4B25-6(19)
 
 32 33                        999 V2000
    5.5726    3.0464   20.8931 C      0  0  0         999     1
    6.7539    2.1488   21.0924 C      0  0  0         999     2
    6.7827    0.7733   21.4216 N      0  0  0         999     3
    5.7996   -0.1295   21.6526 C      0  0  0         999     4
    6.0685   -1.4780   21.9645 C      0  0  0         999     5
    7.3999   -1.9170   22.0467 C      0  0  0         999     6
    7.7232   -3.3429   22.3684 C      0  0  0         999     7
    8.8751   -3.6998   22.4394 O      0  0  0         999     8
    6.7238   -4.2331   22.5800 N      0  0  0           1  1309
    7.0326   -5.5951   22.8873 C      0  2  0         999    10
    5.9401   -6.1811   23.7719 C      0  0  0         999    11
    7.1206   -6.3835   21.6178 C      0  0  0         999    12
    6.7953   -7.6989   21.6244 N      0  0  0         999    13
    7.4805   -5.8506   20.5952 O      0  0  0           1   312
    8.4201   -0.9771   21.8177 C      0  0  0         999    15
    8.0653    0.3511   21.5057 C      0  0  0         999    16
    8.8958    1.3736   21.2497 N      0  0  0           1  1621
    8.1022    2.4892   20.9929 C      0  0  0         999    18
    4.6688    2.4743   21.0421 H      0  0  0         999    19
    5.6095    3.8539   21.6093 H      0  0  0         999    20
    5.5869    3.4487   19.8909 H      0  0  0         999    21
    4.7999    0.1867   21.5974 H      0  0  0         999    22
    5.2790   -2.1491   22.1341 H      0  0  0         999    23
    5.7988   -3.9465   22.5230 H      0  0  0         999    24
    7.9788   -5.6413   23.4058 H      0  0  0         999    25
    5.8682   -5.6192   24.6914 H      0  0  0         999    26
    4.9952   -6.1373   23.2506 H      0  0  0         999    27
    6.1765   -7.2103   23.9987 H      0  0  0         999    28
    6.8510   -8.2163   20.8058 H      0  0  0         999    29
    6.5068   -8.1230   22.4476 H      0  0  0         999    30
    9.4296   -1.2597   21.8780 H      0  0  0         999    31
    8.4660    3.4460   20.7589 H      0  0  0         999    32
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 18  2  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 10 12  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 14  2  0
 13 29  1  0
 13 30  1  0
 15 16  1  0
 15 31  1  0
 16 17  2  0
 17 18  1  0
 18 32  1  0
M  END
>  <Name>  (413)
RAF-POL-b61b4b25-6
 
>  <G-TOT>  (413)
-36.618
 
>  <RESIDUE_1>  (413)
HIS(41)A
 
>  <RESIDUE_2>  (413)
ASN(142)A
 
>  <RESIDUE_3>  (413)
GLU(166)A
 
>  <original SMILES>  (413)
Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12
 
>  <ref_mols>  (413)
x0967_0
 
>  <ref_pdb>  (413)
x1093_0
 
$$$$
BAR-COM-4e090d3a-40
  THINK    52020    3D                        BAR-COM-4E090D3A-40(1)
 
 39 41                        999 V2000
    6.5039    0.4798   23.5724 O      0  0  0           1  1823
    6.3420    0.7022   22.3961 C      0  0  0         999     2
    7.2059    0.1925   21.4850 N      0  0  0         999     3
    8.3053   -0.6068   21.9291 C      0  0  0         999     4
    9.4796    0.2842   22.1894 C      0  0  0         999     5
    9.4561    1.6583   22.6168 C      0  0  0         999     6
   10.7190    2.1308   22.7480 N      0  0  0           1  1621
   11.5260    1.1231   22.4121 N      0  0  0         999     8
   12.8796    1.0901   22.3713 C      0  0  0         999     9
   13.5977   -0.0675   22.0074 C      0  0  0         999    10
   12.8986   -1.2372   21.6679 C      0  0  0         999    11
   11.4936   -1.1993   21.6997 C      0  0  0         999    12
   10.8528   -0.0025   22.0802 C      0  0  0         999    13
    5.1868    1.5406   21.9449 C      0  0  0         999    14
    4.2884    2.0713   22.8848 C      0  0  0         999    15
    3.2163    2.8463   22.4086 C      0  0  0         999    16
    3.0979    3.0658   21.0211 C      0  0  0         999    17
    3.9660    2.5590   20.1158 N      0  0  0         999    18
    4.9930    1.8034   20.5733 C      0  0  0         999    19
    5.9003    1.2603   19.6448 O      0  0  0         999    20
    5.4805    1.6711   18.3664 C      0  0  0         999    21
    4.5114    0.6506   17.7841 C      0  0  0         999    22
    5.1401   -0.6037   17.6775 O      0  0  0           1  1344
    7.0798    0.3686   20.5395 H      0  0  0         999    24
    8.5609   -1.3242   21.1634 H      0  0  0         999    25
    8.0343   -1.1253   22.8369 H      0  0  0         999    26
    8.5849    2.2149   22.8006 H      0  0  0         999    27
   13.4140    1.9589   22.6200 H      0  0  0         999    28
   14.6474   -0.0551   21.9906 H      0  0  0         999    29
   13.4099   -2.1138   21.3983 H      0  0  0         999    30
   10.9307   -2.0480   21.4444 H      0  0  0         999    31
    4.4134    1.8944   23.9122 H      0  0  0         999    32
    2.5156    3.2547   23.0753 H      0  0  0         999    33
    2.2979    3.6505   20.6739 H      0  0  0         999    34
    6.3400    1.7593   17.7185 H      0  0  0         999    35
    4.9887    2.6298   18.4417 H      0  0  0         999    36
    3.6500    0.5657   18.4299 H      0  0  0         999    37
    4.1940    0.9765   16.8046 H      0  0  0         999    38
    4.5000   -1.2166   17.3082 H      0  0  0         999    39
  1  2  2  0
  2 14  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 13  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 35  1  0
 21 36  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
M  END
>  <Name>  (414)
BAR-COM-4e090d3a-40
 
>  <G-TOT>  (414)
-36.611
 
>  <RESIDUE_1>  (414)
SER(144)A
 
>  <RESIDUE_2>  (414)
GLU(166)A
 
>  <RESIDUE_3>  (414)
GLN(189)A
 
>  <original SMILES>  (414)
O=C(NCc1cnn2ccccc12)c1cccnc1OCCO
 
>  <ref_mols>  (414)
x0434_0
 
>  <ref_pdb>  (414)
x1093_0
 
$$$$
BAR-COM-4e090d3a-41
  THINK    52020    3D                        BAR-COM-4E090D3A-41(1)
 
 39 41                        999 V2000
    6.5039    0.4798   23.5724 O      0  0  0           1  1823
    6.3420    0.7022   22.3961 C      0  0  0         999     2
    7.2059    0.1925   21.4850 N      0  0  0         999     3
    8.3053   -0.6068   21.9291 C      0  0  0         999     4
    9.4796    0.2842   22.1894 C      0  0  0         999     5
    9.4561    1.6583   22.6168 C      0  0  0         999     6
   10.7190    2.1308   22.7480 N      0  0  0           1  1621
   11.5260    1.1231   22.4121 N      0  0  0         999     8
   12.8796    1.0901   22.3713 C      0  0  0         999     9
   13.5977   -0.0675   22.0074 C      0  0  0         999    10
   12.8986   -1.2372   21.6679 C      0  0  0         999    11
   11.4936   -1.1993   21.6997 C      0  0  0         999    12
   10.8528   -0.0025   22.0802 C      0  0  0         999    13
    5.1868    1.5406   21.9449 C      0  0  0         999    14
    4.2884    2.0713   22.8848 C      0  0  0         999    15
    3.2163    2.8463   22.4086 C      0  0  0         999    16
    3.0979    3.0658   21.0211 C      0  0  0         999    17
    3.9660    2.5590   20.1158 N      0  0  0         999    18
    4.9930    1.8034   20.5733 C      0  0  0         999    19
    5.9003    1.2603   19.6448 O      0  0  0         999    20
    5.4805    1.6711   18.3664 C      0  0  0         999    21
    4.5114    0.6506   17.7841 C      0  0  0         999    22
    5.1401   -0.6037   17.6775 O      0  0  0           1  1344
    7.0798    0.3686   20.5395 H      0  0  0         999    24
    8.5609   -1.3242   21.1634 H      0  0  0         999    25
    8.0343   -1.1253   22.8369 H      0  0  0         999    26
    8.5849    2.2149   22.8006 H      0  0  0         999    27
   13.4140    1.9589   22.6200 H      0  0  0         999    28
   14.6474   -0.0551   21.9906 H      0  0  0         999    29
   13.4099   -2.1138   21.3983 H      0  0  0         999    30
   10.9307   -2.0480   21.4444 H      0  0  0         999    31
    4.4134    1.8944   23.9122 H      0  0  0         999    32
    2.5156    3.2547   23.0753 H      0  0  0         999    33
    2.2979    3.6505   20.6739 H      0  0  0         999    34
    6.3400    1.7593   17.7185 H      0  0  0         999    35
    4.9887    2.6298   18.4417 H      0  0  0         999    36
    3.6500    0.5657   18.4299 H      0  0  0         999    37
    4.1940    0.9765   16.8046 H      0  0  0         999    38
    4.5000   -1.2166   17.3082 H      0  0  0         999    39
  1  2  2  0
  2 14  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 13  2  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 11 12  2  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 35  1  0
 21 36  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
M  END
>  <Name>  (415)
BAR-COM-4e090d3a-41
 
>  <G-TOT>  (415)
-36.611
 
>  <RESIDUE_1>  (415)
SER(144)A
 
>  <RESIDUE_2>  (415)
GLU(166)A
 
>  <RESIDUE_3>  (415)
GLN(189)A
 
>  <original SMILES>  (415)
O=C(NCc1cnn2ccccc12)c1cccnc1OCCO
 
>  <ref_mols>  (415)
x0434_0
 
>  <ref_pdb>  (415)
x1093_0
 
$$$$
AGN-NEW-891393a6-3
  THINK    52020    3D                        AGN-NEW-891393A6-3(1)
 
 30 31                        999 V2000
    9.1157    1.2478   21.5538 O      0  0  0           1  1621
    8.3038    0.0720   21.6083 S      0  0  0         999     2
    6.9988    0.4055   22.0888 O      0  0  0         999     3
    8.1698   -0.7210   19.7661 N      0  0  0         999     4
    7.0994   -0.3378   18.8989 C      0  0  0         999     5
    6.1389    0.5923   19.3287 C      0  0  0         999     6
    5.1041    0.9314   18.4395 C      0  0  0         999     7
    5.0824    0.3375   17.1610 C      0  0  0         999     8
    6.0103   -0.5548   16.7448 N      0  0  0           1  1344
    7.0015   -0.8897   17.6050 C      0  0  0         999    10
    9.0794   -1.1347   22.7204 C      0  0  0         999    11
    8.2551   -2.3831   22.7760 C      0  0  0         999    12
    7.4853   -2.7670   21.6639 C      0  0  0         999    13
    6.7090   -3.9394   21.7152 C      0  0  0         999    14
    5.9392   -4.3221   20.6013 O      0  0  0           1  1309
    6.7022   -4.7288   22.8788 C      0  0  0         999    16
    7.4725   -4.3451   23.9925 C      0  0  0         999    17
    7.4637   -5.3445   25.4693 Cl     0  0  0         999    18
    8.2495   -3.1733   23.9410 C      0  0  0         999    19
    8.8314   -1.3636   19.4654 H      0  0  0         999    20
    6.1921    1.0217   20.2856 H      0  0  0         999    21
    4.3597    1.6156   18.7229 H      0  0  0         999    22
    4.3097    0.6004   16.5006 H      0  0  0         999    23
    7.7242   -1.5866   17.2970 H      0  0  0         999    24
    9.1555   -0.7114   23.7111 H      0  0  0         999    25
   10.0676   -1.3738   22.3562 H      0  0  0         999    26
    7.4895   -2.1784   20.7943 H      0  0  0         999    27
    5.4904   -5.1376   20.8364 H      0  0  0         999    28
    6.1227   -5.6036   22.9167 H      0  0  0         999    29
    8.8252   -2.8881   24.7714 H      0  0  0         999    30
  1  2  2  0
  2 11  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  7 22  1  0
  8  9  2  0
  8 23  1  0
  9 10  1  0
 10 24  1  0
 11 12  1  0
 11 25  1  0
 11 26  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 27  1  0
 14 16  1  0
 14 15  1  0
 15 28  1  0
 16 17  2  0
 16 29  1  0
 17 19  1  0
 17 18  1  0
 19 30  1  0
M  END
>  <Name>  (416)
AGN-NEW-891393a6-3
 
>  <G-TOT>  (416)
-36.578
 
>  <RESIDUE_1>  (416)
ASN(142)A
 
>  <RESIDUE_2>  (416)
SER(144)A
 
>  <RESIDUE_3>  (416)
GLU(166)A
 
>  <original SMILES>  (416)
O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1
 
>  <ref_mols>  (416)
x0434_0
 
>  <ref_pdb>  (416)
x1093_0
 
$$$$
NIM-UNI-05f93fcc-16
  THINK    52020    3D                        NIM-UNI-05F93FCC-16(24)
 
 45 48                        999 V2000
    9.5279    1.9401   21.0291 O      0  0  0           1  1621
    9.4759    1.3899   22.1033 C      0  0  0         999     2
    8.4822    0.5066   22.3648 N      0  0  0         999     3
    7.4454    0.1831   21.3739 C      0  0  0         999     4
    7.2929   -1.3418   21.1858 C      0  0  0         999     5
    7.2154   -2.0236   22.4838 N      0  0  0         999     6
    7.1799   -3.6463   22.2291 S      0  0  0         999     7
    6.0339   -3.9703   21.4375 O      0  0  0           1  1335
    8.3687   -4.0539   21.5466 O      0  0  0         999  1823
    7.0629   -4.5072   23.8227 C      0  0  0         999    10
    5.6140   -4.9114   24.5686 S      0  0  0         999    11
    6.3685   -5.6240   25.8890 C      0  0  0         999    12
    7.7382   -5.5684   25.7884 C      0  0  0         999    13
    8.1503   -4.9066   24.5638 C      0  0  0         999    14
    5.6369   -6.2452   27.0378 C      0  0  0         999    15
    4.2318   -6.2929   27.0330 C      0  0  0         999    16
    3.5429   -6.8755   28.1127 C      0  0  0         999    17
    4.2587   -7.4109   29.1979 C      0  0  0         999    18
    5.6656   -7.3636   29.2036 C      0  0  0         999    19
    6.6517   -7.8186   30.1458 C      0  0  0         999    20
    7.9111   -7.5112   29.6325 C      0  0  0         999    21
    7.7154   -6.8761   28.4036 N      0  0  0           3   331
    6.3474   -6.7865   28.1321 C      0  0  0         999    23
    8.2925   -1.7163   23.4322 C      0  0  0         999    24
    8.3752   -0.1870   23.6573 C      0  0  0         999    25
   10.5092    1.6836   23.1459 C      0  0  0         999    26
   12.0569    2.0893   22.3590 Cl     0  0  0         999    27
    7.7051    0.6339   20.4274 H      0  0  0         999    28
    6.5027    0.5904   21.7084 H      0  0  0         999    29
    6.3938   -1.5436   20.6225 H      0  0  0         999    30
    8.1450   -1.7178   20.6390 H      0  0  0         999    31
    8.4011   -5.9550   26.5051 H      0  0  0         999    32
    9.1496   -4.7528   24.2805 H      0  0  0         999    33
    3.6961   -5.8933   26.2231 H      0  0  0         999    34
    2.4935   -6.9106   28.1079 H      0  0  0         999    35
    3.7443   -7.8457   30.0035 H      0  0  0         999    36
    6.4577   -8.2980   31.0597 H      0  0  0         999    37
    8.8353   -7.7186   30.0855 H      0  0  0         999    38
    8.4220   -6.5471   27.8263 H      0  0  0         999    39
    8.0918   -2.2067   24.3734 H      0  0  0         999    40
    9.2320   -2.0719   23.0356 H      0  0  0         999    41
    9.2432    0.0400   24.2585 H      0  0  0         999    42
    7.4862    0.1480   24.1710 H      0  0  0         999    43
   10.1835    2.5187   23.7484 H      0  0  0         999    44
   10.6421    0.8161   23.7752 H      0  0  0         999    45
  1  2  2  0
  2 26  1  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6 24  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 32  1  0
 14 33  1  0
 15 16  1  0
 15 23  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 23  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 24 25  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 27  1  0
 26 44  1  0
 26 45  1  0
M  END
>  <Name>  (417)
NIM-UNI-05f93fcc-16
 
>  <G-TOT>  (417)
-36.564
 
>  <RESIDUE_1>  (417)
CYS(44)A
 
>  <RESIDUE_2>  (417)
GLY(143)A
 
>  <RESIDUE_3>  (417)
GLU(166)A
 
>  <original SMILES>  (417)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccc4cc[nH]c34)s2)CC1
 
>  <ref_mols>  (417)
x0769_0
 
>  <ref_pdb>  (417)
x1093_0
 
$$$$
BAR-COM-4e090d3a-30
  THINK    52020    3D                        BAR-COM-4E090D3A-30(1)
 
 41 43                        999 V2000
   10.2079    1.7609   20.9433 O      0  0  0           1  1621
    9.0481    1.8194   21.2849 C      0  0  0         999     2
    8.2259    0.7593   21.0829 N      0  0  0         999     3
    8.7433   -0.4239   20.4648 C      0  1  0         999     4
    7.6284   -1.1181   19.6907 C      0  0  0         999     5
    7.1223   -0.2327   18.6866 N      0  0  0         999     6
    5.8625   -0.2570   18.2514 N      0  0  0           1  1344
    5.7686    0.7353   17.3283 C      0  0  0         999     8
    7.0413    1.3965   17.1757 C      0  0  0         999     9
    7.9002    0.7484   18.0622 C      0  0  0         999    10
    9.2836   -1.3412   21.5196 C      0  0  0         999    11
   10.6323   -1.2422   21.9137 C      0  0  0         999    12
   11.1421   -2.1049   22.9048 C      0  0  0         999    13
   10.3052   -3.0690   23.5004 C      0  0  0         999    14
    8.9558   -3.1702   23.1037 C      0  0  0         999    15
    8.4450   -2.3055   22.1155 C      0  0  0         999    16
    8.5192    3.0648   21.9312 C      0  0  0         999    17
    8.6945    2.9698   23.4443 C      0  0  0         999    18
    7.9450    1.7850   23.9685 C      0  0  0         999    19
    6.6145    1.8018   24.4008 N      0  0  0         999    20
    6.2927    0.5031   24.8033 N      0  0  0           1  1823
    7.4612   -0.3218   24.6158 N      0  0  0         999    22
    8.4706    0.4951   24.1012 C      0  0  0         999    23
    7.2947    0.8019   21.3556 H      0  0  0         999    24
    9.5384   -0.1533   19.7825 H      0  0  0         999    25
    6.8302   -1.3855   20.3703 H      0  0  0         999    26
    8.0172   -2.0135   19.2219 H      0  0  0         999    27
    4.8935    0.9829   16.8005 H      0  0  0         999    28
    7.2692    2.1970   16.5351 H      0  0  0         999    29
    8.9184    0.9539   18.2262 H      0  0  0         999    30
   11.2579   -0.5222   21.4719 H      0  0  0         999    31
   12.1495   -2.0289   23.2002 H      0  0  0         999    32
   10.6860   -3.7128   24.2387 H      0  0  0         999    33
    8.3305   -3.8906   23.5462 H      0  0  0         999    34
    7.4385   -2.3803   21.8208 H      0  0  0         999    35
    9.0648    3.9216   21.5612 H      0  0  0         999    36
    7.4694    3.1753   21.6952 H      0  0  0         999    37
    8.3142    3.8712   23.9071 H      0  0  0         999    38
    9.7456    2.8630   23.6772 H      0  0  0         999    39
    6.0225    2.5716   24.4171 H      0  0  0         999    40
    9.4493    0.1933   23.8574 H      0  0  0         999    41
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 11  1  0
  4 25  1  0
  5  6  1  0
  5 26  1  0
  5 27  1  0
  6 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 28  1  0
  9 10  2  0
  9 29  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 35  1  0
 17 18  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 18 39  1  0
 19 23  2  0
 19 20  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 22 23  1  0
 23 41  1  0
M  END
>  <Name>  (418)
BAR-COM-4e090d3a-30
 
>  <G-TOT>  (418)
-36.519
 
>  <RESIDUE_1>  (418)
SER(144)A
 
>  <RESIDUE_2>  (418)
GLU(166)A
 
>  <RESIDUE_3>  (418)
GLN(189)A
 
>  <original SMILES>  (418)
O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1
 
>  <ref_mols>  (418)
x0434_0
 
>  <ref_pdb>  (418)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-22
  THINK    52020    3D                        GAB-REV-70CC3CA5-22(1)
 
 36 38                        999 V2000
    4.0355    2.2702   20.6559 C      0  0  0         999     1
    4.9256    1.4894   19.7399 C      0  0  0         999     2
    4.4129    0.8686   18.5874 C      0  0  0         999     3
    5.2934    0.1548   17.7491 C      0  0  0         999     4
    6.6163    0.0293   18.0024 N      0  0  0           1  1344
    7.1089    0.6183   19.1184 C      0  0  0         999     6
    6.2980    1.3551   20.0059 C      0  0  0         999     7
    6.8694    1.9611   21.1683 N      0  0  0         999     8
    8.1942    1.8281   21.4198 C      0  0  0         999     9
    8.8925    1.1977   20.6622 O      0  0  0           1  1621
    8.7924    2.4624   22.6368 C      0  0  0         999    11
    7.7503    2.5275   23.7455 C      0  0  0         999    12
    7.2837    1.1477   24.0912 C      0  0  0         999    13
    7.2407    0.1358   23.2177 N      0  0  0         999    14
    6.7515   -0.9585   23.9409 C      0  0  0         999    15
    6.4893   -2.2893   23.5708 C      0  0  0         999    16
    5.9899   -3.1994   24.5206 C      0  0  0         999    17
    5.6581   -4.8866   24.0492 Cl     0  0  0         999    18
    5.7524   -2.7793   25.8412 C      0  0  0         999    19
    6.0146   -1.4470   26.2126 C      0  0  0         999    20
    6.5149   -0.5373   25.2631 C      0  0  0         999    21
    6.8541    0.7801   25.3335 O      0  0  0           1  1823
    4.6166    2.6644   21.4764 H      0  0  0         999    23
    3.2621    1.6229   21.0424 H      0  0  0         999    24
    3.5834    3.0854   20.1104 H      0  0  0         999    25
    3.3912    0.9355   18.3548 H      0  0  0         999    26
    4.9038   -0.3011   16.8872 H      0  0  0         999    27
    8.1328    0.5227   19.3304 H      0  0  0         999    28
    6.3086    2.4673   21.7768 H      0  0  0         999    29
    9.6347    1.8745   22.9703 H      0  0  0         999    30
    9.1240    3.4616   22.3955 H      0  0  0         999    31
    6.9090    3.1169   23.4121 H      0  0  0         999    32
    8.1860    2.9877   24.6200 H      0  0  0         999    33
    6.6663   -2.6043   22.5849 H      0  0  0         999    34
    5.3797   -3.4587   26.5497 H      0  0  0         999    35
    5.8368   -1.1322   27.1985 H      0  0  0         999    36
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 15 16  2  0
 15 21  1  0
 16 17  1  0
 16 34  1  0
 17 19  2  0
 17 18  1  0
 19 20  1  0
 19 35  1  0
 20 21  2  0
 20 36  1  0
 21 22  1  0
M  END
>  <Name>  (419)
GAB-REV-70cc3ca5-22
 
>  <G-TOT>  (419)
-36.517
 
>  <RESIDUE_1>  (419)
SER(144)A
 
>  <RESIDUE_2>  (419)
GLU(166)A
 
>  <RESIDUE_3>  (419)
GLN(189)A
 
>  <original SMILES>  (419)
Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1
 
>  <ref_mols>  (419)
x0107_0
 
>  <ref_pdb>  (419)
x1093_0
 
$$$$
PET-SGC-d0156db4-1
  THINK    52020    3D                        PET-SGC-D0156DB4-1(1)
 
 39 40                        999 V2000
    5.6424   -1.0579   24.7017 C      0  0  0         999     1
    6.1399    0.6778   24.8867 S      0  0  0         999     2
    6.8228    0.8381   26.1330 O      0  0  0           1  1823
    4.9824    1.5171   24.8592 O      0  0  0         999     4
    7.1538    1.0912   23.6617 N      0  0  0         999     5
    8.3354    0.2514   23.6914 C      0  0  0         999     6
    9.2754    0.6347   22.5558 C      0  1  0         999     7
    8.5795    0.4532   21.2430 C      0  0  0         999     8
    8.8705    1.1540   20.3030 O      0  0  0           1  1621
    7.6229   -0.4973   21.1089 N      0  0  0         999    10
    6.9581   -0.6707   19.8548 C      0  0  0         999    11
    5.9667   -1.6551   19.7121 C      0  0  0         999    12
    5.3495   -1.7932   18.4563 C      0  0  0         999    13
    5.7405   -0.9362   17.4074 C      0  0  0         999    14
    6.6919    0.0155   17.5457 N      0  0  0           1  1344
    7.2943    0.1417   18.7525 C      0  0  0         999    16
   10.4901   -0.2394   22.5994 C      0  0  0         999    17
   11.7252    0.2502   22.1395 C      0  0  0         999    18
   12.8673   -0.5705   22.1791 C      0  0  0         999    19
   12.7752   -1.8816   22.6786 C      0  0  0         999    20
   11.5391   -2.3727   23.1394 C      0  0  0         999    21
   10.3970   -1.5516   23.1008 C      0  0  0         999    22
    5.1246   -1.1958   23.7640 H      0  0  0         999    23
    4.9877   -1.3315   25.5159 H      0  0  0         999    24
    6.5206   -1.6862   24.7217 H      0  0  0         999    25
    7.4245    2.0485   23.7641 H      0  0  0         999    26
    8.8433    0.3810   24.6357 H      0  0  0         999    27
    8.0432   -0.7823   23.5808 H      0  0  0         999    28
    9.5712    1.6674   22.6667 H      0  0  0         999    29
    7.3892   -1.0599   21.8637 H      0  0  0         999    30
    5.6944   -2.2696   20.5188 H      0  0  0         999    31
    4.6099   -2.5224   18.3024 H      0  0  0         999    32
    5.2707   -1.0417   16.4741 H      0  0  0         999    33
    8.0395    0.8719   18.8715 H      0  0  0         999    34
   11.7954    1.2293   21.7662 H      0  0  0         999    35
   13.7892   -0.2037   21.8353 H      0  0  0         999    36
   13.6278   -2.4938   22.7080 H      0  0  0         999    37
   11.4691   -3.3519   23.5120 H      0  0  0         999    38
    9.4754   -1.9176   23.4458 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 17  1  0
  7 29  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 34  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 39  1  0
M  END
>  <Name>  (420)
PET-SGC-d0156db4-1
 
>  <G-TOT>  (420)
-36.48
 
>  <RESIDUE_1>  (420)
SER(144)A
 
>  <RESIDUE_2>  (420)
GLU(166)A
 
>  <RESIDUE_3>  (420)
GLN(189)A
 
>  <original SMILES>  (420)
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (420)
x0072_0,x0678_0
 
>  <ref_pdb>  (420)
x1093_0
 
$$$$
WAR-XCH-b72a1bbc-47
  THINK    52020    3D                        WAR-XCH-B72A1BBC-47(28)
 
 47 49                        999 V2000
    6.5625   -5.8058   22.9618 N      0  0  0           1  1309
    6.7994   -4.8950   21.6150 S      0  0  0         999     2
    8.0999   -5.1693   21.0873 O      0  0  0           1   312
    5.8036   -5.2069   20.6372 O      0  0  0         999   312
    6.6969   -3.1382   22.0592 C      0  0  0         999     5
    7.0672   -2.7158   23.3480 C      0  0  0         999     6
    6.9873   -1.3541   23.6931 C      0  0  0         999     7
    6.5373   -0.4139   22.7497 C      0  0  0         999     8
    6.4561    0.9699   23.1011 N      0  0  0         999     9
    6.8300    1.4590   24.4333 C      0  0  0         999    10
    7.8962    2.5693   24.3422 C      0  0  0         999    11
    7.5502    3.6788   23.3361 C      0  0  0         999    12
    8.7929    4.5190   23.0731 C      0  0  0         999    13
    9.8503    3.6888   22.5856 N      0  0  0           1  1624
   11.2087    4.0487   22.8506 C      0  0  0         999    15
   11.4979    5.2288   23.5580 C      0  0  0         999    16
   12.8340    5.5846   23.8185 C      0  0  0         999    17
   13.8818    4.7605   23.3719 C      0  0  0         999    18
   13.5932    3.5787   22.6635 C      0  0  0         999    19
   14.6210    2.7695   22.2238 F      0  0  0         999    20
   12.2571    3.2225   22.4039 C      0  0  0         999    21
    7.0211    3.1286   21.9989 C      0  0  0         999    22
    5.9935    1.9890   22.1493 C      0  0  0         999    23
    6.1663   -0.8359   21.4589 C      0  0  0         999    24
    6.2471   -2.1975   21.1135 C      0  0  0         999    25
    6.6164   -6.7774   22.7313 H      0  0  0         999    26
    7.2651   -5.5860   23.6385 H      0  0  0         999    27
    7.4035   -3.4169   24.0535 H      0  0  0         999    28
    7.2642   -1.0398   24.6560 H      0  0  0         999    29
    7.2193    0.6384   25.0177 H      0  0  0         999    30
    5.9517    1.8537   24.9224 H      0  0  0         999    31
    8.0306    3.0094   25.3193 H      0  0  0         999    32
    8.8305    2.1186   24.0419 H      0  0  0         999    33
    6.7919    4.3131   23.7711 H      0  0  0         999    34
    8.5642    5.2763   22.3378 H      0  0  0         999    35
    9.1050    4.9941   23.9915 H      0  0  0         999    36
    9.6475    2.8871   22.0787 H      0  0  0         999    37
   10.7161    5.8452   23.8920 H      0  0  0         999    38
   13.0487    6.4662   24.3468 H      0  0  0         999    39
   14.8788    5.0263   23.5664 H      0  0  0         999    40
   12.0420    2.3402   21.8768 H      0  0  0         999    41
    6.5715    3.9360   21.4398 H      0  0  0         999    42
    7.8608    2.7531   21.4328 H      0  0  0         999    43
    5.8294    1.5283   21.1864 H      0  0  0         999    44
    5.0608    2.4022   22.5040 H      0  0  0         999    45
    5.8293   -0.1346   20.7539 H      0  0  0         999    46
    5.9718   -2.5119   20.1503 H      0  0  0         999    47
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8 24  2  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 22  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 15 21  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 21  1  0
 19 20  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 25 47  1  0
M  END
>  <Name>  (421)
WAR-XCH-b72a1bbc-47
 
>  <G-TOT>  (421)
-36.448
 
>  <RESIDUE_1>  (421)
HIS(41)A
 
>  <RESIDUE_2>  (421)
ASN(142)A
 
>  <RESIDUE_3>  (421)
GLU(166)A
 
>  <original SMILES>  (421)
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1
 
>  <ref_mols>  (421)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (421)
x1093_0
 
$$$$
WAR-XCH-b6889685-46
  THINK    52020    3D                        WAR-XCH-B6889685-46(23)
 
 44 46                        999 V2000
    6.2809   -5.9134   22.7140 N      0  0  0           1  1309
    6.5858   -5.0164   21.3717 S      0  0  0         999     2
    7.8095   -5.4604   20.7799 O      0  0  0           1   312
    5.5138   -5.1630   20.4366 O      0  0  0         999     4
    6.7538   -3.2727   21.8468 C      0  0  0         999     5
    6.4099   -2.2589   20.9353 C      0  0  0         999     6
    6.5405   -0.9071   21.3030 C      0  0  0         999     7
    7.0152   -0.5681   22.5823 C      0  0  0         999     8
    7.1480    0.8060   22.9553 N      0  0  0         999     9
    7.6064    1.2105   24.2895 C      0  0  0         999    10
    8.8269    2.1487   24.2005 C      0  0  0         999    11
    8.6412    3.3144   23.2159 C      0  0  0         999    12
    9.9287    3.9309   22.9614 N      0  0  0           1  1624
   10.8427    2.9559   22.3988 C      0  0  0         999    14
   12.1788    3.5863   22.1574 C      0  0  0         999    15
   12.4009    5.2125   21.8035 S      0  0  0         999    16
   14.0707    5.0710   21.6934 C      0  0  0         999    17
   14.4925    3.7833   21.9238 C      0  0  0         999    18
   13.3715    2.9028   22.1989 C      0  0  0         999    19
    8.0201    2.8730   21.8780 C      0  0  0         999    20
    6.8339    1.8991   22.0255 C      0  0  0         999    21
    7.3598   -1.5824   23.4955 C      0  0  0         999    22
    7.2283   -2.9343   23.1282 C      0  0  0         999    23
    6.1858   -6.8776   22.4666 H      0  0  0         999    24
    7.0366   -5.8099   23.3606 H      0  0  0         999    25
    6.0554   -2.5109   19.9797 H      0  0  0         999    26
    6.2834   -0.1509   20.6214 H      0  0  0         999    27
    7.8738    0.3309   24.8561 H      0  0  0         999    28
    6.8034    1.7250   24.7964 H      0  0  0         999    29
    9.0373    2.5469   25.1822 H      0  0  0         999    30
    9.6790    1.5673   23.8807 H      0  0  0         999    31
    7.9924    4.0485   23.6706 H      0  0  0         999    32
   10.3043    4.2808   23.8195 H      0  0  0         999    33
   10.4451    2.5902   21.4636 H      0  0  0         999    34
   10.9549    2.1312   23.0871 H      0  0  0         999    35
   14.7152    5.8705   21.4748 H      0  0  0         999    36
   15.4964    3.4760   21.9036 H      0  0  0         999    37
   13.4599    1.8767   22.4032 H      0  0  0         999    38
    7.6914    3.7482   21.3372 H      0  0  0         999    39
    8.7870    2.3847   21.2950 H      0  0  0         999    40
    6.5913    1.4846   21.0580 H      0  0  0         999    41
    5.9783    2.4422   22.3988 H      0  0  0         999    42
    7.7151   -1.3302   24.4507 H      0  0  0         999    43
    7.4840   -3.6908   23.8100 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 11 31  1  0
 12 20  1  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 14 34  1  0
 14 35  1  0
 15 19  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 38  1  0
 20 21  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 23 44  1  0
M  END
>  <Name>  (422)
WAR-XCH-b6889685-46
 
>  <G-TOT>  (422)
-36.424
 
>  <RESIDUE_1>  (422)
HIS(41)A
 
>  <RESIDUE_2>  (422)
ASN(142)A
 
>  <RESIDUE_3>  (422)
GLU(166)A
 
>  <original SMILES>  (422)
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1
 
>  <ref_mols>  (422)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (422)
x1093_0
 
$$$$
TRY-UNI-9f475305-2
  THINK    52020    3D                        TRY-UNI-9F475305-2(1)
 
 48 50                        999 V2000
    5.6471    8.0070   20.6330 C      0  0  0         999     1
    6.5156    7.1941   21.5422 C      0  0  0         999     2
    7.7692    7.6711   21.9637 C      0  0  0         999     3
    8.5452    6.8742   22.8301 C      0  0  0         999     4
    8.1456    5.6607   23.2750 N      0  0  0         999     5
    6.9425    5.1959   22.8607 C      0  0  0         999     6
    6.1026    5.9320   21.9998 C      0  0  0         999     7
    4.8389    5.3978   21.5970 N      0  0  0           3  1628
    4.4455    4.1793   22.0414 C      0  0  0         999     9
    5.1626    3.5445   22.7780 O      0  0  0         999    10
    3.1223    3.6200   21.6198 C      0  0  0         999    11
    3.1972    2.0991   21.5804 C      0  1  0         999    12
    3.5456    1.5683   22.9364 C      0  0  0         999    13
    2.6230    1.2326   23.8987 C      0  0  0         999    14
    3.3566    0.6702   25.3015 S      0  0  0         999    15
    4.9100    0.8496   24.6889 C      0  0  0         999    16
    6.1552    0.5145   25.4500 C      0  0  0         999    17
    7.1950    0.2347   26.0854 N      0  0  0           1  1823
    4.9014    1.3412   23.4043 C      0  0  0         999    19
    4.2135    1.6924   20.6292 N      0  0  0         999    20
    3.8540    2.2081   19.3028 C      0  0  0         999    21
    4.8773    1.7688   18.2363 C      0  0  0         999    22
    5.1940    0.2646   18.2648 C      0  0  0         999    23
    6.3451    0.0213   17.4928 O      0  0  0           1  1344
    5.4208   -0.2713   19.6909 C      0  0  0         999    25
    4.3964    0.2375   20.7249 C      0  0  0         999    26
    4.7333    7.4686   20.4285 H      0  0  0         999    27
    6.1707    8.1904   19.7059 H      0  0  0         999    28
    5.4120    8.9492   21.1064 H      0  0  0         999    29
    8.1214    8.6057   21.6383 H      0  0  0         999    30
    9.4777    7.2403   23.1450 H      0  0  0         999    31
    6.6234    4.2520   23.1932 H      0  0  0         999    32
    4.2631    5.9076   21.0055 H      0  0  0         999    33
    2.3637    3.9236   22.3262 H      0  0  0         999    34
    2.8702    3.9938   20.6382 H      0  0  0         999    35
    2.2408    1.7011   21.2747 H      0  0  0         999    36
    1.5839    1.3179   23.7724 H      0  0  0         999    37
    5.7641    1.5283   22.8353 H      0  0  0         999    38
    3.8172    3.2872   19.3382 H      0  0  0         999    39
    2.8787    1.8315   19.0310 H      0  0  0         999    40
    4.5014    2.0310   17.2581 H      0  0  0         999    41
    5.7958    2.3120   18.4033 H      0  0  0         999    42
    4.3650   -0.2699   17.8243 H      0  0  0         999    43
    6.5211   -0.9218   17.5267 H      0  0  0         999    44
    5.3923   -1.3510   19.6694 H      0  0  0         999    45
    6.4056    0.0337   20.0133 H      0  0  0         999    46
    4.7387   -0.0138   21.7182 H      0  0  0         999    47
    3.4478   -0.2479   20.5473 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 30  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 20  1  0
 12 36  1  0
 13 14  2  0
 13 19  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 16 17  1  0
 16 19  2  0
 17 18  3  0
 19 38  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 22 42  1  0
 23 25  1  0
 23 24  1  0
 23 43  1  0
 24 44  1  0
 25 26  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END
>  <Name>  (423)
TRY-UNI-9f475305-2
 
>  <G-TOT>  (423)
-36.417
 
>  <RESIDUE_1>  (423)
SER(144)A
 
>  <RESIDUE_2>  (423)
GLU(166)A
 
>  <RESIDUE_3>  (423)
GLN(189)A
 
>  <original SMILES>  (423)
Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1
 
>  <ref_mols>  (423)
x0104_0,x0161_0
 
>  <ref_pdb>  (423)
x1093_0
 
$$$$
CHR-SOS-59746812-3
  THINK    52020    3D                        CHR-SOS-59746812-3(14)
 
 43 45                        999 V2000
    7.7510   -0.3636   28.8783 C      0  0  0         999     1
    7.7298   -0.2290   27.3875 C      0  0  0         999     2
    7.2731    0.8544   26.7782 N      0  0  0           1  1823
    7.3802    0.6886   25.3881 C      0  0  0         999     4
    7.9175   -0.5230   25.0110 C      0  0  0         999     5
    8.1411   -0.9546   23.5951 C      0  0  0         999     6
    9.5343   -0.5258   23.1539 C      0  0  0         999     7
    9.7813   -0.9458   21.7109 C      0  0  0         999     8
    8.7760   -0.2987   20.8101 C      0  0  0         999     9
    8.3126    0.7760   21.1094 O      0  0  0           1  1621
    8.3883   -0.9141   19.6669 N      0  0  0         999    11
    7.4277   -0.2915   18.8099 C      0  0  0         999    12
    6.9011    0.9694   19.1342 C      0  0  0         999    13
    5.9537    1.5332   18.2617 C      0  0  0         999    14
    5.5859    0.8201   17.1026 C      0  0  0         999    15
    6.0966   -0.3923   16.7872 N      0  0  0           1  1344
    7.0015   -0.9407   17.6330 C      0  0  0         999    17
   10.5899   -1.1620   24.0818 C      0  0  0         999    18
   11.5635   -0.0490   24.5240 C      0  0  0         999    19
   11.0455    1.2821   23.9384 C      0  0  0         999    20
    9.6737    1.0035   23.2943 C      0  0  0         999    21
    8.2856   -1.4455   26.3616 S      0  0  0         999    22
    8.1631   -1.3250   29.1471 H      0  0  0         999    23
    8.3627    0.4199   29.3007 H      0  0  0         999    24
    6.7448   -0.2823   29.2622 H      0  0  0         999    25
    7.0784    1.4209   24.6988 H      0  0  0         999    26
    8.0586   -2.0295   23.5299 H      0  0  0         999    27
    7.4017   -0.4955   22.9558 H      0  0  0         999    28
    9.6953   -2.0194   21.6308 H      0  0  0         999    29
   10.7748   -0.6431   21.4148 H      0  0  0         999    30
    8.7625   -1.7771   19.4297 H      0  0  0         999    31
    7.2059    1.4757   20.0021 H      0  0  0         999    32
    5.5272    2.4697   18.4701 H      0  0  0         999    33
    4.8820    1.2506   16.4530 H      0  0  0         999    34
    7.4005   -1.8844   17.4036 H      0  0  0         999    35
   11.1332   -1.9236   23.5422 H      0  0  0         999    36
   10.1081   -1.5951   24.9459 H      0  0  0         999    37
   11.5778    0.0115   25.6022 H      0  0  0         999    38
   12.5559   -0.2559   24.1517 H      0  0  0         999    39
   10.9323    2.0064   24.7315 H      0  0  0         999    40
   11.7354    1.6526   23.1945 H      0  0  0         999    41
    9.6327    1.4619   22.3173 H      0  0  0         999    42
    8.8840    1.3922   23.9201 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 18  1  0
  7 21  1  0
  8  9  1  0
  8 29  1  0
  8 30  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 15 16  2  0
 15 34  1  0
 16 17  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
M  END
>  <Name>  (424)
CHR-SOS-59746812-3
 
>  <G-TOT>  (424)
-36.38
 
>  <RESIDUE_1>  (424)
SER(144)A
 
>  <RESIDUE_2>  (424)
GLU(166)A
 
>  <RESIDUE_3>  (424)
GLN(189)A
 
>  <original SMILES>  (424)
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1
 
>  <ref_mols>  (424)
x0678_0,x0946_0
 
>  <ref_pdb>  (424)
x1093_0
 
$$$$
SID-ELM-8b394441-8
  THINK    52020    3D                        SID-ELM-8B394441-8(11)
 
 31 33                        999 V2000
    7.7206   -2.3623   23.0676 O      0  0  0         999     1
    7.0154   -2.9321   22.2693 C      0  0  0         999     2
    6.4867   -4.1418   22.5745 N      0  0  0           1  1309
    6.7518   -4.7374   23.8472 C      0  0  0         999     4
    6.1857   -5.9825   24.1729 C      0  0  0         999     5
    6.4455   -6.5685   25.4254 C      0  0  0         999     6
    7.2715   -5.9098   26.3531 C      0  0  0         999     7
    7.8387   -4.6632   26.0279 C      0  0  0         999     8
    7.5797   -4.0777   24.7750 C      0  0  0         999     9
    6.7530   -2.3614   21.0686 N      0  0  0         999    10
    7.2966   -1.0774   20.7514 C      0  0  0         999    11
    8.1217   -0.4017   21.6734 C      0  0  0         999    12
    8.4759   -1.1903   23.2328 Cl     0  0  0         999    13
    8.6576    0.8167   21.4311 N      0  0  0           1  1621
    8.3802    1.4090   20.2449 C      0  0  0         999    15
    7.5693    0.7991   19.2658 C      0  0  0         999    16
    7.3447    1.4546   18.1049 N      0  0  0         999  1621
    6.5612    0.8407   17.1819 C      0  0  0         999    18
    5.9937   -0.3819   17.3396 N      0  0  0           1  1344
    6.2172   -1.0365   18.5001 C      0  0  0         999    20
    7.0152   -0.4728   19.5166 C      0  0  0         999    21
    5.9284   -4.6037   21.9297 H      0  0  0         999    22
    5.5687   -6.4754   23.4809 H      0  0  0         999    23
    6.0222   -7.4984   25.6675 H      0  0  0         999    24
    7.4651   -6.3474   27.2877 H      0  0  0         999    25
    8.4551   -4.1702   26.7204 H      0  0  0         999    26
    8.0041   -3.1485   24.5320 H      0  0  0         999    27
    6.1959   -2.8240   20.4232 H      0  0  0         999    28
    8.7841    2.3578   20.0471 H      0  0  0         999    29
    6.3813    1.3486   16.2807 H      0  0  0         999    30
    5.7883   -1.9835   18.6480 H      0  0  0         999    31
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  6 24  1  0
  7  8  2  0
  7 25  1  0
  8  9  1  0
  8 26  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 21  2  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 29  1  0
 16 21  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 30  1  0
 19 20  2  0
 20 21  1  0
 20 31  1  0
M  END
>  <Name>  (425)
SID-ELM-8b394441-8
 
>  <G-TOT>  (425)
-36.372
 
>  <RESIDUE_1>  (425)
ASN(142)A
 
>  <RESIDUE_2>  (425)
SER(144)A
 
>  <RESIDUE_3>  (425)
GLU(166)A
 
>  <original SMILES>  (425)
O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12
 
>  <ref_mols>  (425)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (425)
x1093_0
 
$$$$
SID-ELM-8b394441-16
  THINK    52020    3D                        SID-ELM-8B394441-16(1)
 
 36 37                        999 V2000
    6.3318   -0.4929   17.6310 N      0  0  0           1  1344
    6.4698   -1.1090   18.9140 C      0  0  0         999     2
    5.8028   -2.3166   19.2045 C      0  0  0         999     3
    5.8907   -2.9401   20.4019 N      0  0  0           1  1335
    6.6558   -2.3679   21.3622 C      0  0  0         999     5
    6.7767   -3.1661   22.9520 Cl     0  0  0         999     6
    7.3602   -1.1648   21.1515 C      0  0  0         999     7
    8.1578   -0.6045   22.1979 N      0  0  0         999     8
    8.8316    0.5527   21.9906 C      0  0  0         999     9
    8.7584    1.1111   20.9220 O      0  0  0           1  1621
    9.6666    1.1391   23.0860 C      0  0  0         999    11
   11.0868    0.5971   22.9939 C      0  0  0         999    12
   11.9324    1.2000   24.1079 C      0  0  0         999    13
   13.3469    0.6386   24.0501 C      0  0  0         999    14
   13.3141   -0.8747   24.2184 C      0  0  0         999    15
   12.4865   -1.5046   23.1058 C      0  0  0         999    16
   11.0607   -0.9711   23.1514 C      0  0  0         999    17
    7.2728   -0.5206   19.9067 C      0  0  0         999    18
    6.7943    0.3380   17.4397 H      0  0  0         999    19
    5.7757   -0.9058   16.9519 H      0  0  0         999    20
    5.2097   -2.7528   18.4559 H      0  0  0         999    21
    8.2165   -1.0530   23.0560 H      0  0  0         999    22
    9.6858    2.2143   22.9858 H      0  0  0         999    23
    9.2419    0.8745   24.0431 H      0  0  0         999    24
   11.5119    0.8574   22.0358 H      0  0  0         999    25
   11.9679    2.2729   23.9900 H      0  0  0         999    26
   11.4903    0.9591   25.0634 H      0  0  0         999    27
   13.9378    1.0742   24.8423 H      0  0  0         999    28
   13.7906    0.8833   23.0963 H      0  0  0         999    29
   14.3216   -1.2615   24.1781 H      0  0  0         999    30
   12.8745   -1.1193   25.1740 H      0  0  0         999    31
   12.4719   -2.5769   23.2337 H      0  0  0         999    32
   12.9287   -1.2638   22.1504 H      0  0  0         999    33
   10.4894   -1.4038   22.3434 H      0  0  0         999    34
   10.6068   -1.2323   24.0959 H      0  0  0         999    35
    7.7915    0.3737   19.7229 H      0  0  0         999    36
  1  2  1  0
  1 19  1  0
  1 20  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  3 21  1  0
  4  5  1  0
  5  7  2  0
  5  6  1  0
  7 18  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 23  1  0
 11 24  1  0
 12 13  1  0
 12 17  1  0
 12 25  1  0
 13 14  1  0
 13 26  1  0
 13 27  1  0
 14 15  1  0
 14 28  1  0
 14 29  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
M  END
>  <Name>  (426)
SID-ELM-8b394441-16
 
>  <G-TOT>  (426)
-36.368
 
>  <RESIDUE_1>  (426)
GLY(143)A
 
>  <RESIDUE_2>  (426)
SER(144)A
 
>  <RESIDUE_3>  (426)
GLU(166)A
 
>  <original SMILES>  (426)
Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (426)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (426)
x1093_0
 
$$$$
DRE-WAB-ae4a693c-1
  THINK    52020    3D                        DRE-WAB-AE4A693C-1(2)
 
 39 40                        999 V2000
    5.6449   -1.0614   24.7054 C      0  0  0         999     1
    6.1392    0.6753   24.8901 S      0  0  0         999     2
    6.8221    0.8369   26.1362 O      0  0  0           1  1823
    4.9801    1.5126   24.8629 O      0  0  0         999     4
    7.1521    1.0905   23.6648 N      0  0  0         999     5
    8.3356    0.2531   23.6944 C      0  0  0         999     6
    9.2745    0.6380   22.5585 C      0  1  0         999     7
    8.5781    0.4551   21.2460 C      0  0  0         999     8
    8.8666    1.1572   20.3060 O      0  0  0           1  1621
    7.6241   -0.4978   21.1122 N      0  0  0         999    10
    6.9589   -0.6725   19.8584 C      0  0  0         999    11
    5.9690   -1.6581   19.7148 C      0  0  0         999    12
    5.3505   -1.7947   18.4595 C      0  0  0         999    13
    5.7388   -0.9350   17.4116 C      0  0  0         999    14
    6.6889    0.0180   17.5510 N      0  0  0           1  1344
    7.2925    0.1429   18.7574 C      0  0  0         999    16
   10.4908   -0.2336   22.6018 C      0  0  0         999    17
   10.3987   -1.5442   23.1024 C      0  0  0         999    18
   11.5415   -2.3643   23.1447 C      0  0  0         999    19
   12.7771   -1.8741   22.6863 C      0  0  0         999    20
   12.8702   -0.5620   22.1849 C      0  0  0         999    21
   11.7273    0.2577   22.1418 C      0  0  0         999    22
    5.1270   -1.2003   23.7678 H      0  0  0         999    23
    4.9908   -1.3361   25.5198 H      0  0  0         999    24
    6.5242   -1.6883   24.7251 H      0  0  0         999    25
    7.4209    2.0483   23.7666 H      0  0  0         999    26
    8.8433    0.3841   24.6386 H      0  0  0         999    27
    8.0454   -0.7814   23.5843 H      0  0  0         999    28
    9.5682    1.6715   22.6690 H      0  0  0         999    29
    7.3924   -1.0615   21.8669 H      0  0  0         999    30
    5.6987   -2.2748   20.5207 H      0  0  0         999    31
    4.6118   -2.5248   18.3050 H      0  0  0         999    32
    5.2682   -1.0393   16.4788 H      0  0  0         999    33
    8.0366    0.8740   18.8770 H      0  0  0         999    34
    9.4767   -1.9115   23.4450 H      0  0  0         999    35
   11.4715   -3.3429   23.5187 H      0  0  0         999    36
   13.6296   -2.4863   22.7180 H      0  0  0         999    37
   13.7927   -0.1948   21.8431 H      0  0  0         999    38
   11.7966    1.2359   21.7664 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 17  1  0
  7 29  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 34  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 39  1  0
M  END
>  <Name>  (427)
DRE-WAB-ae4a693c-1
 
>  <G-TOT>  (427)
-36.365
 
>  <RESIDUE_1>  (427)
SER(144)A
 
>  <RESIDUE_2>  (427)
GLU(166)A
 
>  <RESIDUE_3>  (427)
GLN(189)A
 
>  <original SMILES>  (427)
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (427)
x0072_0,x0434_0
 
>  <ref_pdb>  (427)
x1093_0
 
$$$$
PET-SGC-b0f8bd49-1
  THINK    52020    3D                        PET-SGC-B0F8BD49-1(2)
 
 39 40                        999 V2000
    5.6449   -1.0614   24.7054 C      0  0  0         999     1
    6.1392    0.6753   24.8901 S      0  0  0         999     2
    6.8221    0.8369   26.1362 O      0  0  0           1  1823
    4.9801    1.5126   24.8629 O      0  0  0         999     4
    7.1521    1.0905   23.6648 N      0  0  0         999     5
    8.3356    0.2531   23.6944 C      0  0  0         999     6
    9.2745    0.6380   22.5585 C      0  1  0         999     7
    8.5781    0.4551   21.2460 C      0  0  0         999     8
    8.8666    1.1572   20.3060 O      0  0  0           1  1621
    7.6241   -0.4978   21.1122 N      0  0  0         999    10
    6.9589   -0.6725   19.8584 C      0  0  0         999    11
    5.9690   -1.6581   19.7148 C      0  0  0         999    12
    5.3505   -1.7947   18.4595 C      0  0  0         999    13
    5.7388   -0.9350   17.4116 C      0  0  0         999    14
    6.6889    0.0180   17.5510 N      0  0  0           1  1344
    7.2925    0.1429   18.7574 C      0  0  0         999    16
   10.4908   -0.2336   22.6018 C      0  0  0         999    17
   10.3987   -1.5442   23.1024 C      0  0  0         999    18
   11.5415   -2.3643   23.1447 C      0  0  0         999    19
   12.7771   -1.8741   22.6863 C      0  0  0         999    20
   12.8702   -0.5620   22.1849 C      0  0  0         999    21
   11.7273    0.2577   22.1418 C      0  0  0         999    22
    5.1270   -1.2003   23.7678 H      0  0  0         999    23
    4.9908   -1.3361   25.5198 H      0  0  0         999    24
    6.5242   -1.6883   24.7251 H      0  0  0         999    25
    7.4209    2.0483   23.7666 H      0  0  0         999    26
    8.8433    0.3841   24.6386 H      0  0  0         999    27
    8.0454   -0.7814   23.5843 H      0  0  0         999    28
    9.5682    1.6715   22.6690 H      0  0  0         999    29
    7.3924   -1.0615   21.8669 H      0  0  0         999    30
    5.6987   -2.2748   20.5207 H      0  0  0         999    31
    4.6118   -2.5248   18.3050 H      0  0  0         999    32
    5.2682   -1.0393   16.4788 H      0  0  0         999    33
    8.0366    0.8740   18.8770 H      0  0  0         999    34
    9.4767   -1.9115   23.4450 H      0  0  0         999    35
   11.4715   -3.3429   23.5187 H      0  0  0         999    36
   13.6296   -2.4863   22.7180 H      0  0  0         999    37
   13.7927   -0.1948   21.8431 H      0  0  0         999    38
   11.7966    1.2359   21.7664 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 17  1  0
  7 29  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 34  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 39  1  0
M  END
>  <Name>  (428)
PET-SGC-b0f8bd49-1
 
>  <G-TOT>  (428)
-36.365
 
>  <RESIDUE_1>  (428)
SER(144)A
 
>  <RESIDUE_2>  (428)
GLU(166)A
 
>  <RESIDUE_3>  (428)
GLN(189)A
 
>  <original SMILES>  (428)
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (428)
x0072_0,x0434_0
 
>  <ref_pdb>  (428)
x1093_0
 
$$$$
ADA-UNI-f8e79267-12
  THINK    52020    3D                        ADA-UNI-F8E79267-12(40)
 
 40 42                        999 V2000
    5.9797    1.7180   25.5304 C      0  0  0         999     1
    7.2870    1.0915   25.5580 N      0  0  0           1  1823
    7.2131   -0.2360   24.9793 C      0  0  0         999     3
    6.7207   -0.1500   23.5407 C      0  1  0         999     4
    6.6167   -1.5308   22.8995 C      0  0  0         999     5
    7.7873   -0.6157   22.5534 C      0  2  0         999     6
    7.6102    0.0211   21.2103 C      0  0  0         999     7
    8.0846    1.1116   20.9982 O      0  0  0           1  1621
    6.9211   -0.6225   20.2372 N      0  0  0         999     9
    6.7540   -0.0109   18.9554 C      0  0  0         999    10
    7.3137    1.2506   18.6954 C      0  0  0         999    11
    7.1145    1.8110   17.4214 C      0  0  0         999    12
    6.3787    1.0831   16.4643 C      0  0  0         999    13
    5.8436   -0.1343   16.7128 N      0  0  0           1  1344
    6.0262   -0.6700   17.9436 C      0  0  0         999    15
    9.1620   -0.9476   23.0445 C      0  0  0         999    16
    9.5335   -2.2895   23.2400 C      0  0  0         999    17
   10.8249   -2.6027   23.7024 C      0  0  0         999    18
   11.7457   -1.5743   23.9697 C      0  0  0         999    19
   11.3746   -0.2306   23.7743 C      0  0  0         999    20
   12.5409    1.0747   24.1140 Cl     0  0  0         999    21
   10.0836    0.0826   23.3109 C      0  0  0         999    22
    6.0347    2.7068   25.9614 H      0  0  0         999    23
    5.2831    1.1184   26.0976 H      0  0  0         999    24
    5.6392    1.7915   24.5081 H      0  0  0         999    25
    7.9320    1.6467   25.0328 H      0  0  0         999    26
    6.5292   -0.8407   25.5564 H      0  0  0         999    27
    8.1933   -0.6890   24.9959 H      0  0  0         999    28
    6.0281    0.6281   23.2556 H      0  0  0         999    29
    5.8792   -1.5480   22.1107 H      0  0  0         999    30
    6.7843   -2.4145   23.4973 H      0  0  0         999    31
    6.5411   -1.4981   20.4100 H      0  0  0         999    32
    7.8642    1.7599   19.4302 H      0  0  0         999    33
    7.5074    2.7561   17.1868 H      0  0  0         999    34
    6.2393    1.5059   15.5133 H      0  0  0         999    35
    5.6101   -1.6114   18.1518 H      0  0  0         999    36
    8.8468   -3.0583   23.0407 H      0  0  0         999    37
   11.1012   -3.6052   23.8480 H      0  0  0         999    38
   12.7094   -1.8085   24.3148 H      0  0  0         999    39
    9.8075    1.0849   23.1637 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  4  6  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6  7  1  0
  6 16  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 15 36  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 17 37  1  0
 18 19  1  0
 18 38  1  0
 19 20  2  0
 19 39  1  0
 20 22  1  0
 20 21  1  0
 22 40  1  0
M  END
>  <Name>  (429)
ADA-UNI-f8e79267-12
 
>  <G-TOT>  (429)
-36.333
 
>  <RESIDUE_1>  (429)
SER(144)A
 
>  <RESIDUE_2>  (429)
GLU(166)A
 
>  <RESIDUE_3>  (429)
GLN(189)A
 
>  <original SMILES>  (429)
CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (429)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (429)
x1093_0
 
$$$$
AGN-NEW-891393a6-4
  THINK    52020    3D                        AGN-NEW-891393A6-4(43)
 
 33 34                        999 V2000
    7.5565   -6.5474   21.4783 C      0  0  0         999     1
    7.7493   -5.2311   21.0204 O      0  0  0           1   312
    7.5526   -4.3784   22.1221 C      0  0  0         999     3
    7.2313   -4.9172   23.3803 C      0  0  0         999     4
    7.0335   -4.0648   24.4820 C      0  0  0         999     5
    6.6261   -4.7501   26.0768 Cl     0  0  0         999     6
    7.1569   -2.6729   24.3263 C      0  0  0         999     7
    7.4786   -2.1325   23.0669 C      0  0  0         999     8
    7.6092   -0.6506   22.8996 C      0  0  0         999     9
    8.7946   -0.2879   21.5738 S      0  0  0         999    10
    8.9391    1.1280   21.4369 O      0  0  0           1  1621
   10.0625   -0.8566   21.9121 O      0  0  0         999    12
    8.1388   -1.0734   19.8438 N      0  0  0         999    13
    7.3045   -0.2904   18.9861 C      0  0  0         999    14
    6.9399    1.0151   19.3535 C      0  0  0         999    15
    6.1124    1.7403   18.4781 C      0  0  0         999    16
    5.6984    1.1353   17.2740 C      0  0  0         999    17
    6.0535   -0.1205   16.9174 N      0  0  0           1  1344
    6.8420   -0.8235   17.7654 C      0  0  0         999    19
    7.6773   -2.9850   21.9653 C      0  0  0         999    20
    7.6970   -7.2450   20.6658 H      0  0  0         999    21
    8.2683   -6.7620   22.2617 H      0  0  0         999    22
    6.5541   -6.6480   21.8676 H      0  0  0         999    23
    7.1389   -5.9565   23.4979 H      0  0  0         999    24
    7.0092   -2.0370   25.1487 H      0  0  0         999    25
    7.9600   -0.2149   23.8234 H      0  0  0         999    26
    6.6468   -0.2310   22.6463 H      0  0  0         999    27
    8.3864   -1.9769   19.5927 H      0  0  0         999    28
    7.2752    1.4369   20.2547 H      0  0  0         999    29
    5.8079    2.7163   18.7174 H      0  0  0         999    30
    5.0853    1.6856   16.6229 H      0  0  0         999    31
    7.1191   -1.8018   17.5038 H      0  0  0         999    32
    7.9186   -2.5819   21.0264 H      0  0  0         999    33
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  1  0
  3  4  1  0
  3 20  2  0
  4  5  2  0
  4 24  1  0
  5  7  1  0
  5  6  1  0
  7  8  2  0
  7 25  1  0
  8  9  1  0
  8 20  1  0
  9 10  1  0
  9 26  1  0
  9 27  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 19 32  1  0
 20 33  1  0
M  END
>  <Name>  (430)
AGN-NEW-891393a6-4
 
>  <G-TOT>  (430)
-36.292
 
>  <RESIDUE_1>  (430)
HIS(41)A
 
>  <RESIDUE_2>  (430)
SER(144)A
 
>  <RESIDUE_3>  (430)
GLU(166)A
 
>  <original SMILES>  (430)
COc1cc(Cl)cc(CS(=O)(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (430)
x0434_0
 
>  <ref_pdb>  (430)
x1093_0
 
$$$$
WAR-XCH-b72a1bbc-45
  THINK    52020    3D                        WAR-XCH-B72A1BBC-45(23)
 
 50 52                        999 V2000
    9.3475    8.8180   26.2710 C      0  0  0         999     1
   10.4388    8.0653   25.5758 C      0  0  0         999     2
   11.7576    8.5519   25.6039 C      0  0  0         999     3
   12.7833    7.8451   24.9498 C      0  0  0         999     4
   12.4912    6.6512   24.2672 C      0  0  0         999     5
   11.1711    6.1632   24.2385 C      0  0  0         999     6
   10.8725    4.9495   23.5438 N      0  0  0           3  1624
    9.5291    4.4606   23.5036 C      0  0  0         999     8
    9.2997    3.6987   22.2050 C      0  2  0         999     9
   10.2729    2.5072   22.1407 C      0  0  0         999    10
    9.9156    1.4596   21.0671 C      0  0  0         999    11
    8.4930    1.0976   21.1217 N      0  0  0         999    12
    8.0597   -0.2595   21.2477 C      0  0  0         999    13
    9.0073   -1.2936   21.3442 C      0  0  0         999    14
    8.5825   -2.6293   21.4673 C      0  0  0         999    15
    7.2096   -2.9317   21.4937 C      0  0  0         999    16
    6.6620   -4.6549   21.6525 S      0  0  0         999    17
    6.5018   -5.0243   23.2454 N      0  0  0           1  1309
    7.6452   -5.5140   21.0694 O      0  0  0           1   312
    5.4090   -4.8289   20.9859 O      0  0  0         999  1335
    6.2601   -1.8970   21.3972 C      0  0  0         999    21
    6.6850   -0.5612   21.2752 C      0  0  0         999    22
    7.5433    2.2135   21.0392 C      0  0  0         999    23
    7.8257    3.2694   22.1269 C      0  0  0         999    24
   10.1455    6.8694   24.8935 C      0  0  0         999    25
    8.4093    8.2986   26.1433 H      0  0  0         999    26
    9.2694    9.8086   25.8478 H      0  0  0         999    27
    9.5766    8.8935   27.3237 H      0  0  0         999    28
   11.9770    9.4433   26.1133 H      0  0  0         999    29
   13.7679    8.2095   24.9715 H      0  0  0         999    30
   13.2570    6.1240   23.7791 H      0  0  0         999    31
   11.5811    4.4578   23.0998 H      0  0  0         999    32
    8.8430    5.2929   23.5572 H      0  0  0         999    33
    9.3610    3.8012   24.3422 H      0  0  0         999    34
    9.5097    4.3594   21.3770 H      0  0  0         999    35
   11.2698    2.8775   21.9524 H      0  0  0         999    36
   10.2710    2.0178   23.1033 H      0  0  0         999    37
   10.5143    0.5740   21.2209 H      0  0  0         999    38
   10.1365    1.8675   20.0918 H      0  0  0         999    39
   10.0328   -1.0691   21.3246 H      0  0  0         999    40
    9.2910   -3.4007   21.5393 H      0  0  0         999    41
    6.2002   -5.9723   23.3480 H      0  0  0         999    42
    7.3825   -4.9052   23.7037 H      0  0  0         999    43
    5.2347   -2.1220   21.4162 H      0  0  0         999    44
    5.9766    0.2107   21.2047 H      0  0  0         999    45
    6.5387    1.8361   21.1614 H      0  0  0         999    46
    7.6292    2.6774   20.0677 H      0  0  0         999    47
    7.2148    4.1401   21.9395 H      0  0  0         999    48
    7.5419    2.8555   23.0832 H      0  0  0         999    49
    9.1611    6.5046   24.8733 H      0  0  0         999    50
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 25  2  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4 30  1  0
  5  6  2  0
  5 31  1  0
  6 25  1  0
  6  7  1  0
  7  8  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 24  1  0
  9 35  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 38  1  0
 11 39  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 16 21  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 18 42  1  0
 18 43  1  0
 21 22  1  0
 21 44  1  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
M  END
>  <Name>  (431)
WAR-XCH-b72a1bbc-45
 
>  <G-TOT>  (431)
-36.251
 
>  <RESIDUE_1>  (431)
HIS(41)A
 
>  <RESIDUE_2>  (431)
ASN(142)A
 
>  <RESIDUE_3>  (431)
GLU(166)A
 
>  <original SMILES>  (431)
Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
 
>  <ref_mols>  (431)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (431)
x1093_0
 
$$$$
LON-WEI-adc59df6-100
  THINK    52020    3D                        LON-WEI-ADC59DF6-100(5)
 
 56 58                        999 V2000
    5.3834   -1.0518   18.3018 C      0  0  0         999     1
    5.7994   -0.7270   19.5303 C      0  0  0         999     2
    6.0891   -1.8005   20.5325 C      0  0  0         999     3
    5.9434   -2.9618   20.2329 O      0  0  0           1  1335
    6.5147   -1.4699   21.7757 N      0  0  0         999     5
    6.8033   -2.4961   22.7290 C      0  0  0         999     6
    6.6242   -3.8472   22.3841 C      0  0  0         999     7
    6.9070   -4.8572   23.3220 C      0  0  0         999     8
    7.3690   -4.5165   24.6055 C      0  0  0         999     9
    7.5485   -3.1640   24.9518 C      0  0  0         999    10
    8.0392   -2.8000   26.3184 C      0  0  0         999    11
    8.2546   -1.4572   26.6896 C      0  0  0         999    12
    8.7011   -1.1243   27.9215 N      0  0  0         999    13
    8.9368   -2.1359   28.7953 C      0  0  0         999    14
    8.7518   -3.4525   28.5225 N      0  0  0         999    15
    8.3065   -3.7851   27.2910 C      0  0  0         999    16
    7.2666   -2.1541   24.0135 C      0  0  0         999    17
    6.6753   -0.0950   22.1344 C      0  1  0         999    18
    8.0745    0.3439   21.8338 C      0  0  0         999    19
    8.3366    0.7882   20.7416 O      0  0  0           1  1621
    9.0395    0.2435   22.7797 N      0  0  0         999    21
   10.3744    0.6644   22.4866 C      0  0  0         999    22
   11.2593    0.4487   23.7073 C      0  0  0         999    23
   10.9164   -0.1495   21.3189 C      0  0  0         999    24
   10.3710    2.1418   22.1170 C      0  0  0         999    25
    6.4054    0.0717   23.5975 C      0  0  0         999    26
    5.4893   -0.7706   24.2481 C      0  0  0         999    27
    5.2667   -0.5678   25.6215 C      0  0  0         999    28
    5.9761    0.4552   26.2830 C      0  0  0         999    29
    6.8623    1.2637   25.6575 N      0  0  0           1  1823
    7.0693    1.0757   24.3321 C      0  0  0         999    31
    5.1805   -0.2979   17.5997 H      0  0  0         999    32
    5.2595   -2.0609   18.0393 H      0  0  0         999    33
    5.9234    0.2820   19.7928 H      0  0  0         999    34
    6.2794   -4.1029   21.4259 H      0  0  0         999    35
    6.7729   -5.8660   23.0632 H      0  0  0         999    36
    7.5798   -5.2704   25.3053 H      0  0  0         999    37
    8.0632   -0.6963   25.9917 H      0  0  0         999    38
    9.2877   -1.8816   29.7517 H      0  0  0         999    39
    8.1565   -4.7970   27.0538 H      0  0  0         999    40
    7.4019   -1.1454   24.2714 H      0  0  0         999    41
    5.9798    0.5078   21.5694 H      0  0  0         999    42
    8.8249   -0.1138   23.6555 H      0  0  0         999    43
   10.8834    1.0221   24.5418 H      0  0  0         999    44
   12.2664    0.7654   23.4799 H      0  0  0         999    45
   11.2633   -0.5997   23.9659 H      0  0  0         999    46
   10.2956   -0.0037   20.4474 H      0  0  0         999    47
   11.9246    0.1687   21.0979 H      0  0  0         999    48
   10.9214   -1.1964   21.5841 H      0  0  0         999    49
    9.7457    2.3046   21.2517 H      0  0  0         999    50
   11.3796    2.4575   21.8945 H      0  0  0         999    51
    9.9904    2.7179   22.9474 H      0  0  0         999    52
    4.9859   -1.5289   23.7249 H      0  0  0         999    53
    4.5834   -1.1685   26.1458 H      0  0  0         999    54
    5.8086    0.5966   27.3098 H      0  0  0         999    55
    7.7494    1.7007   23.8331 H      0  0  0         999    56
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6 17  2  0
  7  8  2  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  9 10  2  0
  9 37  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 14 15  2  0
 14 39  1  0
 15 16  1  0
 16 40  1  0
 17 41  1  0
 18 19  1  0
 18 26  1  0
 18 42  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 53  1  0
 28 29  1  0
 28 54  1  0
 29 30  2  0
 29 55  1  0
 30 31  1  0
 31 56  1  0
M  END
>  <Name>  (432)
LON-WEI-adc59df6-100
 
>  <G-TOT>  (432)
-36.215
 
>  <RESIDUE_1>  (432)
GLY(143)A
 
>  <RESIDUE_2>  (432)
GLU(166)A
 
>  <RESIDUE_3>  (432)
GLN(189)A
 
>  <original SMILES>  (432)
C=CC(=O)N(c1cccc(-c2cncnc2)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (432)
x0072_0
 
>  <ref_pdb>  (432)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-9
  THINK    52020    3D                        GAB-REV-70CC3CA5-9(8)
 
 34 36                        999 V2000
    7.0661   -1.1240   20.8243 C      0  0  0         999     1
    6.7352   -0.5900   19.4655 C      0  0  0         999     2
    7.1312    0.7024   19.0791 C      0  0  0         999     3
    6.8067    1.1559   17.7844 C      0  0  0         999     4
    6.1218    0.4078   16.8891 N      0  0  0           1  1344
    5.7308   -0.8336   17.2646 C      0  0  0         999     6
    6.0197   -1.3650   18.5383 C      0  0  0         999     7
    5.5888   -2.6842   18.8833 N      0  0  0         999     8
    5.8746   -3.1921   20.1066 C      0  0  0         999     9
    6.4934   -2.5305   20.9057 O      0  0  0         999  1621
    5.4235   -4.5731   20.4677 C      0  0  0         999    11
    6.3709   -5.1685   21.4622 C      0  0  0         999    12
    6.2659   -5.0520   22.7949 N      0  0  0           1  1309
    7.3382   -5.7459   23.3507 C      0  0  0         999    14
    7.6922   -5.9354   24.6982 C      0  0  0         999    15
    8.8365   -6.6851   25.0272 C      0  0  0         999    16
    9.6276   -7.2457   24.0091 C      0  0  0         999    17
    9.2740   -7.0565   22.6598 C      0  0  0         999    18
    8.1291   -6.3077   22.3307 C      0  0  0         999    19
    7.4975   -5.9291   21.1435 N      0  0  0           1   312
    6.6766   -2.1264   20.9241 H      0  0  0         999    21
    6.6216   -0.4898   21.5770 H      0  0  0         999    22
    8.1382   -1.1397   20.9538 H      0  0  0         999    23
    7.6599    1.3197   19.7440 H      0  0  0         999    24
    7.1112    2.1202   17.5013 H      0  0  0         999    25
    5.1924   -1.4221   16.5817 H      0  0  0         999    26
    5.0919   -3.2154   18.2416 H      0  0  0         999    27
    4.4342   -4.5260   20.8985 H      0  0  0         999    28
    5.4005   -5.1878   19.5800 H      0  0  0         999    29
    5.5741   -4.5749   23.2794 H      0  0  0         999    30
    7.1022   -5.5172   25.4594 H      0  0  0         999    31
    9.0998   -6.8259   26.0339 H      0  0  0         999    32
   10.4814   -7.8052   24.2551 H      0  0  0         999    33
    9.8646   -7.4743   21.8988 H      0  0  0         999    34
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 25  1  0
  5  6  1  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  8  9  1  0
  8 27  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 13 30  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 16 32  1  0
 17 18  2  0
 17 33  1  0
 18 19  1  0
 18 34  1  0
 19 20  1  0
M  END
>  <Name>  (433)
GAB-REV-70cc3ca5-9
 
>  <G-TOT>  (433)
-36.185
 
>  <RESIDUE_1>  (433)
HIS(41)A
 
>  <RESIDUE_2>  (433)
ASN(142)A
 
>  <RESIDUE_3>  (433)
SER(144)A
 
>  <original SMILES>  (433)
Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1
 
>  <ref_mols>  (433)
x0107_0
 
>  <ref_pdb>  (433)
x1093_0
 
$$$$
BAR-COM-ebf5acce-12
  THINK    52020    3D                        BAR-COM-EBF5ACCE-12(1)
 
 42 44                        999 V2000
    4.8886    1.5103   21.2712 C      0  0  0         999     1
    5.3843    0.0979   21.2915 C      0  0  0         999     2
    5.2656   -0.7273   20.1594 C      0  0  0         999     3
    5.7586   -2.0465   20.2234 C      0  0  0         999     4
    6.3386   -2.5661   21.3298 N      0  0  0           1  1335
    6.4434   -1.7748   22.4242 C      0  0  0         999     6
    5.9814   -0.4428   22.4418 C      0  0  0         999     7
    6.1201    0.3520   23.6224 N      0  0  0         999     8
    5.6497    1.7025   23.6346 C      0  0  0         999     9
    6.6965    2.5804   23.2121 N      0  0  0         999    10
    7.6825    2.1085   22.2904 C      0  0  0         999    11
    7.7327    0.8695   21.7534 N      0  0  0         999    12
    8.7602    0.7912   20.9592 O      0  0  0           1  1621
    9.4409    1.9823   20.9347 C      0  0  0         999    14
    8.7958    2.8778   21.7745 C      0  0  0         999    15
    6.6971   -0.1744   24.7297 C      0  0  0         999    16
    6.8142    0.4970   25.7270 O      0  0  0           1  1823
    7.1894   -1.5880   24.7170 C      0  0  0         999    18
    8.6166   -1.6203   24.2661 C      0  0  0         999    19
    9.1119   -2.7437   23.5810 C      0  0  0         999    20
   10.4535   -2.7757   23.1577 C      0  0  0         999    21
   11.3004   -1.6844   23.4190 C      0  0  0         999    22
   10.8052   -0.5591   24.1048 C      0  0  0         999    23
   11.8785    0.8252   24.4380 Cl     0  0  0         999    24
    9.4635   -0.5267   24.5274 C      0  0  0         999    25
    5.0713    1.9718   22.2304 H      0  0  0         999    26
    3.8282    1.5157   21.0667 H      0  0  0         999    27
    5.4067    2.0627   20.5013 H      0  0  0         999    28
    4.8174   -0.3672   19.2809 H      0  0  0         999    29
    5.6715   -2.6548   19.3720 H      0  0  0         999    30
    6.8851   -2.1681   23.2919 H      0  0  0         999    31
    4.8100    1.7958   22.9620 H      0  0  0         999    32
    5.3403    1.9666   24.6351 H      0  0  0         999    33
    6.7371    3.4894   23.5485 H      0  0  0         999    34
   10.3056    2.1823   20.3738 H      0  0  0         999    35
    9.0528    3.8737   21.9856 H      0  0  0         999    36
    7.1183   -2.0016   25.7121 H      0  0  0         999    37
    6.5849   -2.1735   24.0400 H      0  0  0         999    38
    8.4804   -3.5595   23.3852 H      0  0  0         999    39
   10.8222   -3.6154   22.6461 H      0  0  0         999    40
   12.3014   -1.7086   23.1028 H      0  0  0         999    41
    9.0941    0.3133   25.0376 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  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 34  1  0
 11 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 35  1  0
 15 36  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 37  1  0
 18 38  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 22 23  2  0
 22 41  1  0
 23 25  1  0
 23 24  1  0
 25 42  1  0
M  END
>  <Name>  (434)
BAR-COM-ebf5acce-12
 
>  <G-TOT>  (434)
-36.161
 
>  <RESIDUE_1>  (434)
GLY(143)A
 
>  <RESIDUE_2>  (434)
GLU(166)A
 
>  <RESIDUE_3>  (434)
GLN(189)A
 
>  <original SMILES>  (434)
Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (434)
x0072_0
 
>  <ref_pdb>  (434)
x1093_0
 
$$$$
JAN-GHE-76def03c-2
  THINK    52020    3D                        JAN-GHE-76DEF03C-2(26)
 
 51 53                        999 V2000
    8.4770    1.1378   21.5363 O      0  0  0           1  1621
    9.0950    0.3478   22.2095 C      0  0  0         999     2
   10.4051    0.5657   22.4782 N      0  0  0         999     3
   11.0463    1.7336   21.9594 C      0  0  0         999     4
   12.1599    2.1765   22.9000 C      0  0  0         999     5
   12.8148    3.4092   22.3585 C      0  0  0         999     6
   13.3811    4.3481   23.2379 C      0  0  0         999     7
   13.9961    5.5072   22.7295 C      0  0  0         999     8
   14.0447    5.7275   21.3417 C      0  0  0         999     9
   13.4777    4.7872   20.4609 C      0  0  0         999    10
   12.8639    3.6279   20.9692 C      0  0  0         999    11
    8.4135   -0.8718   22.7470 C      0  1  0         999    12
    7.3293   -1.2986   21.8071 C      0  0  0         999    13
    6.6582   -0.3469   21.0221 C      0  0  0         999    14
    5.6427   -0.7984   20.1610 C      0  0  0         999    15
    5.3537   -2.1773   20.1131 C      0  0  0         999    16
    6.0035   -3.0953   20.8655 N      0  0  0           1  1335
    6.9743   -2.6592   21.7034 C      0  0  0         999    18
    7.8445   -0.5737   24.0244 N      0  0  0         999    19
    7.4163    0.6852   24.2863 C      0  0  0         999    20
    6.9458    0.9507   25.3669 O      0  0  0           1  1823
    7.5259    1.7465   23.2362 C      0  0  0         999    22
    9.0929    2.5819   23.3915 Cl     0  0  0         999    23
    7.7282   -1.5960   25.0175 C      0  0  0         999    24
    8.1784   -2.8996   24.7413 C      0  0  0         999    25
    8.0634   -3.9067   25.7168 C      0  0  0         999    26
    7.4974   -3.6116   26.9707 C      0  0  0         999    27
    7.0469   -2.3073   27.2480 C      0  0  0         999    28
    7.1627   -1.2999   26.2727 C      0  0  0         999    29
    6.5942    0.3523   26.6261 Cl     0  0  0         999    30
   10.9044   -0.0666   23.0183 H      0  0  0         999    31
   10.3210    2.5280   21.8638 H      0  0  0         999    32
   11.4643    1.5112   20.9885 H      0  0  0         999    33
   11.7442    2.3893   23.8734 H      0  0  0         999    34
   12.8930    1.3882   22.9858 H      0  0  0         999    35
   13.3455    4.1849   24.2740 H      0  0  0         999    36
   14.4190    6.2081   23.3875 H      0  0  0         999    37
   14.5038    6.5927   20.9631 H      0  0  0         999    38
   13.5129    4.9514   19.4247 H      0  0  0         999    39
   12.4420    2.9265   20.3117 H      0  0  0         999    40
    9.1339   -1.6698   22.8518 H      0  0  0         999    41
    6.9069    0.6717   21.0770 H      0  0  0         999    42
    5.1088   -0.1197   19.5635 H      0  0  0         999    43
    4.5980   -2.5071   19.4632 H      0  0  0         999    44
    7.4819   -3.3606   22.2975 H      0  0  0         999    45
    7.4564    1.2905   22.2604 H      0  0  0         999    46
    6.7238    2.4573   23.3617 H      0  0  0         999    47
    8.6005   -3.1207   23.8054 H      0  0  0         999    48
    8.3998   -4.8795   25.5093 H      0  0  0         999    49
    7.4125   -4.3631   27.6989 H      0  0  0         999    50
    6.6237   -2.0857   28.1838 H      0  0  0         999    51
  1  2  2  0
  2 12  1  0
  2  3  1  0
  3  4  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 11  2  0
  7  8  2  0
  7 36  1  0
  8  9  1  0
  8 37  1  0
  9 10  2  0
  9 38  1  0
 10 11  1  0
 10 39  1  0
 11 40  1  0
 12 13  1  0
 12 19  1  0
 12 41  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 42  1  0
 15 16  1  0
 15 43  1  0
 16 17  2  0
 16 44  1  0
 17 18  1  0
 18 45  1  0
 19 20  1  0
 19 24  1  0
 20 22  1  0
 20 21  2  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 28  2  0
 27 50  1  0
 28 29  1  0
 28 51  1  0
 29 30  1  0
M  END
>  <Name>  (435)
JAN-GHE-76def03c-2
 
>  <G-TOT>  (435)
-36.152
 
>  <RESIDUE_1>  (435)
GLY(143)A
 
>  <RESIDUE_2>  (435)
GLU(166)A
 
>  <RESIDUE_3>  (435)
GLN(189)A
 
>  <original SMILES>  (435)
O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl
 
>  <ref_mols>  (435)
x0072_0
 
>  <ref_pdb>  (435)
x1093_0
 
$$$$
JAR-IMP-ed466bb3-20
  THINK    52020    3D                        JAR-IMP-ED466BB3-20(1)
 
 73 76                        999 V2000
    6.7948    2.9958   26.5667 O      0  0  0           1  1823
    6.2505    2.7820   25.5100 C      0  0  0         999     2
    5.5885    3.7788   24.8743 N      0  0  0         999     3
    5.5055    5.1352   25.4290 C      0  0  0         999     4
    6.0214    6.1824   24.4225 C      0  0  0         999     5
    5.4203    6.0369   23.0158 C      0  0  0         999     6
    6.2195    6.8595   22.0531 C      0  0  0         999     7
    7.3957    7.0393   22.2591 O      0  0  0         999     8
    5.6273    7.3986   20.9600 N      0  0  0         999     9
    4.2015    7.2057   20.6726 C      0  0  0         999    10
    3.4768    8.5564   20.5017 C      0  0  0         999    11
    4.1899    9.5226   19.5423 C      0  0  0         999    12
    5.7097    9.5873   19.7794 C      0  0  0         999    13
    6.3730    8.2118   19.9906 C      0  0  0         999    14
    5.3899    4.5775   22.5265 C      0  0  0         999    15
    4.9110    3.5678   23.5888 C      0  0  0         999    16
    6.3062    1.4149   24.9017 C      0  0  0         999    17
    6.2556    1.5247   23.4102 C      0  0  0         999    18
    5.6639    2.4455   22.9011 O      0  0  0           3  1628
    6.8699    0.5971   22.6373 N      0  0  0         999    20
    7.5994   -0.5376   23.2149 C      0  0  0         999    21
    7.0712   -1.8785   22.6675 C      0  0  0         999    22
    6.9523   -1.9181   21.1352 C      0  0  0         999    23
    6.1295   -3.1038   20.7378 C      0  0  0         999    24
    5.4663   -3.0562   19.7292 O      0  0  0           1  1335
    6.1290   -4.2220   21.5026 N      0  0  0         999    26
    5.3375   -5.4060   21.1500 C      0  0  0         999    27
    6.2226   -6.6656   21.0663 C      0  0  0         999    28
    7.1405   -6.8593   22.2838 C      0  0  0         999    29
    7.8422   -5.5588   22.7160 C      0  0  0         999    30
    6.9209   -4.3229   22.7361 C      0  0  0         999    31
    6.3136   -0.6436   20.5531 C      0  0  0         999    32
    6.8462    0.6654   21.1700 C      0  0  0         999    33
    6.0962    5.1878   26.3317 H      0  0  0         999    34
    4.4756    5.3543   25.6688 H      0  0  0         999    35
    5.8015    7.1708   24.7990 H      0  0  0         999    36
    7.0939    6.0800   24.3451 H      0  0  0         999    37
    4.4084    6.4150   23.0331 H      0  0  0         999    38
    3.7454    6.6574   21.4843 H      0  0  0         999    39
    4.1003    6.6344   19.7616 H      0  0  0         999    40
    2.4764    8.3760   20.1403 H      0  0  0         999    41
    3.4084    9.0293   21.4705 H      0  0  0         999    42
    3.7707   10.5108   19.6607 H      0  0  0         999    43
    4.0137    9.1937   18.5294 H      0  0  0         999    44
    6.1759   10.0773   18.9377 H      0  0  0         999    45
    5.8883   10.1865   20.6601 H      0  0  0         999    46
    7.3816    8.3543   20.3477 H      0  0  0         999    47
    6.4055    7.6893   19.0460 H      0  0  0         999    48
    4.7466    4.5096   21.6616 H      0  0  0         999    49
    6.3899    4.3016   22.2258 H      0  0  0         999    50
    5.1099    2.5650   23.2412 H      0  0  0         999    51
    3.8466    3.6855   23.7298 H      0  0  0         999    52
    7.2262    0.9296   25.1941 H      0  0  0         999    53
    5.4667    0.8326   25.2492 H      0  0  0         999    54
    7.4885   -0.5228   24.2890 H      0  0  0         999    55
    8.6466   -0.4446   22.9683 H      0  0  0         999    56
    7.7272   -2.6737   22.9906 H      0  0  0         999    57
    6.0923   -2.0547   23.0880 H      0  0  0         999    58
    7.9415   -2.0298   20.7165 H      0  0  0         999    59
    4.8590   -5.2426   20.1955 H      0  0  0         999    60
    4.5782   -5.5585   21.9029 H      0  0  0         999    61
    5.5896   -7.5342   20.9608 H      0  0  0         999    62
    6.8415   -6.5870   20.1847 H      0  0  0         999    63
    7.8872   -7.6030   22.0495 H      0  0  0         999    64
    6.5447   -7.2189   23.1099 H      0  0  0         999    65
    8.2661   -5.6980   23.6987 H      0  0  0         999    66
    8.6500   -5.3662   22.0247 H      0  0  0         999    67
    7.5221   -3.4330   22.8472 H      0  0  0         999    68
    6.2495   -4.4001   23.5784 H      0  0  0         999    69
    6.4808   -0.6229   19.4865 H      0  0  0         999    70
    5.2487   -0.6903   20.7269 H      0  0  0         999    71
    6.2154    1.4855   20.8624 H      0  0  0         999    72
    7.8489    0.8399   20.8106 H      0  0  0         999    73
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 16  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 15  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 39  1  0
 10 40  1  0
 11 12  1  0
 11 41  1  0
 11 42  1  0
 12 13  1  0
 12 43  1  0
 12 44  1  0
 13 14  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 16  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 18  1  0
 17 53  1  0
 17 54  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 33  1  0
 21 22  1  0
 21 55  1  0
 21 56  1  0
 22 23  1  0
 22 57  1  0
 22 58  1  0
 23 24  1  0
 23 32  1  0
 23 59  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 60  1  0
 27 61  1  0
 28 29  1  0
 28 62  1  0
 28 63  1  0
 29 30  1  0
 29 64  1  0
 29 65  1  0
 30 31  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 33  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
M  END
>  <Name>  (436)
JAR-IMP-ed466bb3-20
 
>  <G-TOT>  (436)
-36.122
 
>  <RESIDUE_1>  (436)
GLY(143)A
 
>  <RESIDUE_2>  (436)
GLU(166)A
 
>  <RESIDUE_3>  (436)
GLN(189)A
 
>  <original SMILES>  (436)
O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1
 
>  <ref_mols>  (436)
x0072_0
 
>  <ref_pdb>  (436)
x1093_0
 
$$$$
CHA-MCP-85291e1d-5
  THINK    52020    3D                        CHA-MCP-85291E1D-5(59)
 
 36 37                        999 V2000
    6.2528   -5.6779   22.7704 N      0  0  0           1  1309
    6.9910   -4.4106   22.0298 S      0  0  0         999     2
    8.0318   -4.9057   21.1830 O      0  0  0         999  1335
    6.0373   -3.6857   21.2488 O      0  0  0           1  1335
    7.7162   -3.3155   23.2825 C      0  0  0         999     5
    8.4015   -2.1664   22.6109 C      0  0  0         999     6
    8.9640   -2.3322   21.3330 C      0  0  0         999     7
    9.6087   -1.2527   20.7015 C      0  0  0         999     8
    9.6914   -0.0067   21.3473 C      0  0  0         999     9
    9.1286    0.1604   22.6268 C      0  0  0         999    10
    9.2169    1.4864   23.3160 C      0  0  0         999    11
   10.4659    2.1934   22.8898 C      0  0  0         999    12
   11.4411    1.5481   22.5868 O      0  0  0         999    13
   10.5022    3.5472   22.8445 N      0  0  0           1  1624
   11.6979    4.2172   22.4368 C      0  0  0         999    15
   12.8368    3.4770   22.0801 C      0  0  0         999    16
   13.9890    4.1836   21.6933 C      0  0  0         999    17
   13.9476    5.5927   21.6682 C      0  0  0         999    18
   12.8492    6.3061   22.0070 N      0  0  0         999    19
   11.7421    5.6257   22.3900 C      0  0  0         999    20
    8.4831   -0.9188   23.2579 C      0  0  0         999    21
    5.8504   -6.2866   22.0865 H      0  0  0         999    22
    6.9254   -6.1843   23.3101 H      0  0  0         999    23
    8.4347   -3.8682   23.8695 H      0  0  0         999    24
    6.9357   -2.9412   23.9284 H      0  0  0         999    25
    8.9029   -3.2624   20.8496 H      0  0  0         999    26
   10.0284   -1.3779   19.7471 H      0  0  0         999    27
   10.1727    0.7986   20.8757 H      0  0  0         999    28
    9.2379    1.3342   24.3851 H      0  0  0         999    29
    8.3572    2.0857   23.0547 H      0  0  0         999    30
    9.7169    4.0619   23.0887 H      0  0  0         999    31
   12.8281    2.4272   22.1017 H      0  0  0         999    32
   14.8657    3.6707   21.4274 H      0  0  0         999    33
   14.8104    6.1132   21.3724 H      0  0  0         999    34
   10.8849    6.1677   22.6622 H      0  0  0         999    35
    8.0619   -0.7936   24.2118 H      0  0  0         999    36
  1  2  1  0
  1 22  1  0
  1 23  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6 21  2  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 27  1  0
  9 10  2  0
  9 28  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 31  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 18 19  2  0
 18 34  1  0
 19 20  1  0
 20 35  1  0
 21 36  1  0
M  END
>  <Name>  (437)
CHA-MCP-85291e1d-5
 
>  <G-TOT>  (437)
-36.094
 
>  <RESIDUE_1>  (437)
ASN(142)A
 
>  <RESIDUE_2>  (437)
GLY(143)A
 
>  <RESIDUE_3>  (437)
GLU(166)A
 
>  <original SMILES>  (437)
NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (437)
x0104_0,x0107_0
 
>  <ref_pdb>  (437)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-18
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-18(1)
 
 65 66                        999 V2000
    6.1864   -0.9027   19.5127 C      0  0  0         999     1
    5.1448   -0.3896   20.1756 C      0  0  0         999     2
    5.0467   -0.5562   21.6600 C      0  0  0         999     3
    4.1055   -0.0928   22.2589 O      0  0  0         999     4
    6.0137   -1.2266   22.3320 N      0  0  0         999     5
    5.9085   -1.3789   23.7499 C      0  2  0         999     6
    7.3221   -1.4510   24.3557 C      0  0  0         999     7
    7.3623   -1.2595   25.8851 C      0  0  0         999     8
    6.5660   -0.0978   26.3026 N      0  0  0           1  1823
    6.5926   -0.0081   27.7495 C      0  0  0         999    10
    5.7736    1.1897   28.2121 C      0  0  0         999    11
    6.0062   -1.2812   28.3452 C      0  0  0         999    12
    8.0324    0.1528   28.2193 C      0  0  0         999    13
    5.1692   -0.0824   25.8528 C      0  0  0         999    14
    5.0739   -0.2207   24.3200 C      0  0  0         999    15
    7.1305   -1.7774   21.6288 C      0  1  0         999    16
    7.6213   -2.9987   22.3417 C      0  0  0         999    17
    8.7914   -3.2932   22.2804 O      0  0  0         999    18
    6.7600   -3.7681   23.0504 N      0  0  0           1  1309
    7.2349   -4.9336   23.7294 C      0  0  0         999    20
    6.0773   -5.6166   24.4457 C      0  0  0         999    21
    7.8420   -5.8962   22.7174 C      0  0  0         999    22
    8.2947   -4.5318   24.7466 C      0  0  0         999    23
    8.2290   -0.7624   21.5674 C      0  0  0         999    24
    9.1986   -0.7074   22.5818 C      0  0  0         999    25
   10.2052    0.2689   22.4804 C      0  0  0         999    26
   10.2050    1.1347   21.3679 C      0  0  0         999    27
    9.2740    1.0788   20.3880 N      0  0  0           1  1621
    8.2978    0.1453   20.4907 C      0  0  0         999    29
    6.2553   -0.7859   18.4715 H      0  0  0         999    30
    6.9356   -1.4225   20.0333 H      0  0  0         999    31
    4.3957    0.1302   19.6550 H      0  0  0         999    32
    5.3969   -2.3068   23.9591 H      0  0  0         999    33
    7.7619   -2.4062   24.1093 H      0  0  0         999    34
    7.9230   -0.6763   23.9028 H      0  0  0         999    35
    8.3861   -1.1208   26.1996 H      0  0  0         999    36
    6.9665   -2.1451   26.3601 H      0  0  0         999    37
    6.1810    2.0989   27.7952 H      0  0  0         999    38
    5.8002    1.2469   29.2903 H      0  0  0         999    39
    4.7511    1.0724   27.8848 H      0  0  0         999    40
    6.5799   -2.1378   28.0235 H      0  0  0         999    41
    6.0322   -1.2172   29.4231 H      0  0  0         999    42
    4.9831   -1.3917   28.0176 H      0  0  0         999    43
    8.6228   -0.6919   27.8964 H      0  0  0         999    44
    8.0527    0.2128   29.2974 H      0  0  0         999    45
    8.4459    1.0591   27.8023 H      0  0  0         999    46
    4.7075    0.8456   26.1561 H      0  0  0         999    47
    4.6421   -0.9047   26.3136 H      0  0  0         999    48
    4.0397   -0.3620   24.0427 H      0  0  0         999    49
    5.4218    0.6994   23.8742 H      0  0  0         999    50
    6.8292   -2.0427   20.6262 H      0  0  0         999    51
    5.8213   -3.5283   23.0972 H      0  0  0         999    52
    5.6392   -4.9419   25.1663 H      0  0  0         999    53
    6.4406   -6.4973   24.9543 H      0  0  0         999    54
    5.3283   -5.9040   23.7226 H      0  0  0         999    55
    8.6646   -5.4213   22.2033 H      0  0  0         999    56
    8.2006   -6.7762   23.2306 H      0  0  0         999    57
    7.0883   -6.1829   21.9989 H      0  0  0         999    58
    9.1204   -4.0462   24.2476 H      0  0  0         999    59
    8.6534   -5.4132   25.2573 H      0  0  0         999    60
    7.8615   -3.8525   25.4658 H      0  0  0         999    61
    9.1727   -1.3753   23.3916 H      0  0  0         999    62
   10.9449    0.3517   23.2211 H      0  0  0         999    63
   10.9634    1.8573   21.2965 H      0  0  0         999    64
    7.5650    0.0958   19.7404 H      0  0  0         999    65
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  8 37  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 15  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 17  1  0
 16 24  1  0
 16 51  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 52  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 62  1  0
 26 27  1  0
 26 63  1  0
 27 28  2  0
 27 64  1  0
 28 29  1  0
 29 65  1  0
M  END
>  <Name>  (438)
ERI-UCB-fbdd3ea1-18
 
>  <G-TOT>  (438)
-36.055
 
>  <RESIDUE_1>  (438)
ASN(142)A
 
>  <RESIDUE_2>  (438)
GLU(166)A
 
>  <RESIDUE_3>  (438)
GLN(189)A
 
>  <original SMILES>  (438)
C=CC(=O)N(C1CCN(C(C)(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (438)
x0072_0
 
>  <ref_pdb>  (438)
x1093_0
 
$$$$
MAK-UNK-372b0df5-1
  THINK    52020    3D                        MAK-UNK-372B0DF5-1(28)
 
 36 37                        999 V2000
    7.8443    1.9058   20.2404 C      0  0  0         999     1
    7.2686    1.0970   19.1200 C      0  0  0         999     2
    6.5584    1.7115   18.0737 C      0  0  0         999     3
    6.0459    0.9086   17.0344 C      0  0  0         999     4
    6.1974   -0.4351   16.9951 N      0  0  0           1  1344
    6.8725   -1.0289   18.0084 C      0  0  0         999     6
    7.4217   -0.2985   19.0822 C      0  0  0         999     7
    8.1295   -0.9738   20.1252 N      0  0  0         999     8
    8.6577   -0.2668   21.1533 C      0  0  0         999     9
    8.5309    0.9341   21.1888 O      0  0  0           1  1621
    9.3987   -0.9737   22.2452 C      0  2  0         999    11
    9.2395   -0.1951   23.5667 C      0  0  0         999    12
    9.3308    1.0012   23.7081 O      0  0  0         999  1621
    8.9424   -1.2252   24.6735 N      0  0  0         999    14
    9.0148   -0.9958   26.0831 C      0  0  0         999    15
    7.4030   -0.4033   26.6710 S      0  0  0         999    16
    7.4726   -0.1822   28.0821 O      0  0  0         999    17
    7.0664    0.8178   26.0073 O      0  0  0           1  1823
    6.1352   -1.6562   26.3286 C      0  0  0         999    19
    8.5526   -2.5500   23.9835 C      0  0  0         999    20
    8.7833   -2.3708   22.4680 S      0  0  0         999    21
    8.3480    1.2521   20.9371 H      0  0  0         999    22
    7.0491    2.4292   20.7504 H      0  0  0         999    23
    8.5494    2.6209   19.8431 H      0  0  0         999    24
    6.4121    2.7514   18.0666 H      0  0  0         999    25
    5.5217    1.3759   16.2537 H      0  0  0         999    26
    6.9912   -2.0721   17.9936 H      0  0  0         999    27
    8.2314   -1.9380   20.0967 H      0  0  0         999    28
   10.4440   -1.0634   21.9890 H      0  0  0         999    29
    9.7685   -0.2498   26.2877 H      0  0  0         999    30
    9.2690   -1.9162   26.5879 H      0  0  0         999    31
    5.1722   -1.3117   26.6755 H      0  0  0         999    32
    6.3918   -2.5737   26.8374 H      0  0  0         999    33
    6.0889   -1.8374   25.2650 H      0  0  0         999    34
    9.1793   -3.3483   24.3528 H      0  0  0         999    35
    7.5140   -2.7758   24.1757 H      0  0  0         999    36
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 28  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 21  1  0
 11 29  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 19  1  0
 16 17  2  0
 16 18  2  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
M  END
>  <Name>  (439)
MAK-UNK-372b0df5-1
 
>  <G-TOT>  (439)
-36.049
 
>  <RESIDUE_1>  (439)
SER(144)A
 
>  <RESIDUE_2>  (439)
GLU(166)A
 
>  <RESIDUE_3>  (439)
GLN(189)A
 
>  <original SMILES>  (439)
Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O
 
>  <ref_mols>  (439)
x0072_0,x0107_0
 
>  <ref_pdb>  (439)
x1093_0
 
$$$$
LON-WEI-adc59df6-51
  THINK    52020    3D                        LON-WEI-ADC59DF6-51(10)
 
 62 63                        999 V2000
    9.3235   -0.4084   26.6550 C      0  0  0         999     1
    8.8355   -0.4357   25.4105 C      0  0  0         999     2
    7.4081   -0.0633   25.1561 C      0  0  0         999     3
    6.7000    0.2774   26.0735 O      0  0  0           1  1823
    6.9124   -0.1071   23.8957 N      0  0  0         999     5
    5.5464    0.2386   23.6523 C      0  0  0         999     6
    4.7203    0.6355   24.7184 C      0  0  0         999     7
    3.3759    0.9748   24.4795 C      0  0  0         999     8
    2.8565    0.9172   23.1743 C      0  0  0         999     9
    1.4260    1.2783   22.9205 C      0  0  0         999    10
    1.1167    1.1341   21.4363 C      0  0  0         999    11
    0.5208    0.3490   23.7184 C      0  0  0         999    12
    1.1819    2.7183   23.3523 C      0  0  0         999    13
    3.6828    0.5199   22.1061 C      0  0  0         999    14
    5.0276    0.1817   22.3449 C      0  0  0         999    15
    7.7554   -0.4990   22.8091 C      0  1  0         999    16
    8.4005    0.7118   22.2101 C      0  0  0         999    17
    8.6857    0.7142   21.0362 O      0  0  0           1  1621
    8.6625    1.7966   22.9785 N      0  0  0         999  1309
    9.2789    2.9502   22.4006 C      0  0  0         999    20
    9.4630    4.0214   23.4675 C      0  0  0         999    21
   10.6377    2.5654   21.8305 C      0  0  0         999    22
    8.3954    3.4921   21.2846 C      0  0  0         999    23
    6.9333   -1.1912   21.7669 C      0  0  0         999    24
    6.7453   -2.5876   21.8134 C      0  0  0         999    25
    6.0194   -3.2667   20.8957 N      0  0  0           1  1335
    5.4525   -2.5634   19.8862 C      0  0  0         999    27
    5.5867   -1.1647   19.7698 C      0  0  0         999    28
    6.3360   -0.4595   20.7255 C      0  0  0         999    29
    6.4870    0.9600   20.6420 N      0  0  0         999    30
   10.3249   -0.6698   26.8322 H      0  0  0         999    31
    8.7053   -0.1256   27.4552 H      0  0  0         999    32
    9.4537   -0.7186   24.6103 H      0  0  0         999    33
    5.1069    0.6789   25.6937 H      0  0  0         999    34
    2.7600    1.2711   25.2766 H      0  0  0         999    35
    0.0855    1.3934   21.2470 H      0  0  0         999    36
    1.2909    0.1127   21.1317 H      0  0  0         999    37
    1.7608    1.7912   20.8708 H      0  0  0         999    38
   -0.5145    0.6011   23.5424 H      0  0  0         999    39
    0.6976   -0.6719   23.4135 H      0  0  0         999    40
    0.7405    0.4516   24.7708 H      0  0  0         999    41
    0.1517    2.9880   23.1729 H      0  0  0         999    42
    1.8275    3.3754   22.7886 H      0  0  0         999    43
    1.4002    2.8184   24.4052 H      0  0  0         999    44
    3.2956    0.4759   21.1311 H      0  0  0         999    45
    5.6442   -0.1133   21.5478 H      0  0  0         999    46
    8.5189   -1.1719   23.1706 H      0  0  0         999    47
    8.4319    1.7906   23.9207 H      0  0  0         999    48
    8.5045    4.3017   23.8787 H      0  0  0         999    49
    9.9311    4.8891   23.0267 H      0  0  0         999    50
   10.0924    3.6368   24.2563 H      0  0  0         999    51
   10.5184    1.8056   21.0724 H      0  0  0         999    52
   11.1027    3.4370   21.3941 H      0  0  0         999    53
   11.2641    2.1847   22.6237 H      0  0  0         999    54
    8.2591    2.7389   20.5228 H      0  0  0         999    55
    8.8631    4.3623   20.8482 H      0  0  0         999    56
    7.4338    3.7684   21.6912 H      0  0  0         999    57
    7.1898   -3.1262   22.5975 H      0  0  0         999    58
    4.8923   -3.0793   19.1633 H      0  0  0         999    59
    5.1296   -0.6540   18.9744 H      0  0  0         999    60
    7.0078    1.4325   21.3102 H      0  0  0         999    61
    6.0685    1.4505   19.9173 H      0  0  0         999    62
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 15 46  1  0
 16 17  1  0
 16 24  1  0
 16 47  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 29 30  1  0
 30 61  1  0
 30 62  1  0
M  END
>  <Name>  (440)
LON-WEI-adc59df6-51
 
>  <G-TOT>  (440)
-36.022
 
>  <RESIDUE_1>  (440)
GLY(143)A
 
>  <RESIDUE_2>  (440)
GLU(166)A
 
>  <RESIDUE_3>  (440)
GLN(189)A
 
>  <original SMILES>  (440)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1N
 
>  <ref_mols>  (440)
x0072_0
 
>  <ref_pdb>  (440)
x1093_0
 
$$$$
NIC-BIO-a68395b7-3
  THINK    52020    3D                        NIC-BIO-A68395B7-3(71)
 
 43 44                        999 V2000
   10.8792   -3.0508   22.9902 C      0  0  0         999     1
    9.6169   -2.7055   22.2648 C      0  0  0         999     2
    9.6393   -2.5072   21.0730 O      0  0  0         999  1823
    8.4489   -2.6153   22.9454 N      0  0  0         999  1309
    7.2495   -2.2847   22.2420 C      0  2  0         999     5
    7.5911   -1.4027   21.0484 C      0  0  0         999     6
    8.2631   -0.1522   21.5230 C      0  0  0         999     7
    8.1218    1.0417   20.7941 C      0  0  0         999     8
    8.7535    2.2178   21.2391 C      0  0  0         999     9
    9.5275    2.1988   22.4137 C      0  0  0         999    10
   10.1589    3.3750   22.8585 O      0  0  0           1  1624
    9.6693    1.0043   23.1439 C      0  0  0         999    12
    9.0371   -0.1718   22.6990 C      0  0  0         999    13
    6.5851   -3.5428   21.7753 C      0  0  0         999    14
    5.9182   -3.5259   20.7678 O      0  0  0           1  1335
    6.7303   -4.6920   22.4776 N      0  0  0           1  1309
    6.0942   -5.8905   22.0275 C      0  0  0         999    17
    4.7317   -5.9967   22.6372 C      0  0  0         999    18
    3.7007   -6.6530   21.9430 C      0  0  0         999    19
    2.4190   -6.7524   22.5149 C      0  0  0         999    20
    2.1675   -6.1959   23.7808 C      0  0  0         999    21
    0.5426   -6.3223   24.5051 Cl     0  0  0         999    22
    3.1989   -5.5382   24.4772 C      0  0  0         999    23
    4.4810   -5.4395   23.9052 C      0  0  0         999    24
   10.6685   -3.1912   24.0400 H      0  0  0         999    25
   11.5920   -2.2473   22.8719 H      0  0  0         999    26
   11.2917   -3.9604   22.5802 H      0  0  0         999    27
    8.4264   -2.7738   23.9026 H      0  0  0         999    28
    6.5823   -1.7510   22.9029 H      0  0  0         999    29
    8.2557   -1.9376   20.3856 H      0  0  0         999    30
    6.6856   -1.1457   20.5192 H      0  0  0         999    31
    7.5442    1.0569   19.9173 H      0  0  0         999    32
    8.6471    3.1088   20.6942 H      0  0  0         999    33
   10.6306    3.1527   23.6645 H      0  0  0         999    34
   10.2481    0.9891   24.0206 H      0  0  0         999    35
    9.1418   -1.0628   23.2444 H      0  0  0         999    36
    7.2665   -4.7014   23.2864 H      0  0  0         999    37
    6.0054   -5.8680   20.9522 H      0  0  0         999    38
    6.6869   -6.7443   22.3213 H      0  0  0         999    39
    3.8868   -7.0692   20.9981 H      0  0  0         999    40
    1.6489   -7.2435   21.9957 H      0  0  0         999    41
    3.0125   -5.1210   25.4223 H      0  0  0         999    42
    5.2509   -4.9506   24.4251 H      0  0  0         999    43
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 14  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 12  2  0
 10 11  1  0
 11 34  1  0
 12 13  1  0
 12 35  1  0
 13 36  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 37  1  0
 17 18  1  0
 17 38  1  0
 17 39  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 23  2  0
 21 22  1  0
 23 24  1  0
 23 42  1  0
 24 43  1  0
M  END
>  <Name>  (441)
NIC-BIO-a68395b7-3
 
>  <G-TOT>  (441)
-36.006
 
>  <RESIDUE_1>  (441)
ASN(142)A
 
>  <RESIDUE_2>  (441)
GLY(143)A
 
>  <RESIDUE_3>  (441)
GLU(166)A
 
>  <original SMILES>  (441)
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1
 
>  <ref_mols>  (441)
x0967_0
 
>  <ref_pdb>  (441)
x1093_0
 
$$$$
LON-WEI-b8d98729-10
  THINK    52020    3D                        LON-WEI-B8D98729-10(3)
 
 58 59                        999 V2000
    5.6221   -1.2038   18.7265 C      0  0  0         999     1
    6.0164   -0.8990   19.9670 C      0  0  0         999     2
    6.2770   -1.9882   20.9606 C      0  0  0         999     3
    6.1286   -3.1436   20.6424 O      0  0  0           1  1335
    6.6792   -1.6771   22.2158 N      0  0  0         999     5
    6.9311   -2.7176   23.1640 C      0  0  0         999     6
    6.7620   -4.0627   22.7940 C      0  0  0         999     7
    7.0090   -5.0869   23.7269 C      0  0  0         999     8
    7.4254   -4.7659   25.0305 C      0  0  0         999     9
    7.6878   -5.8551   26.0230 C      0  2  0         999    10
    9.1453   -6.2871   25.9367 C      0  0  0         999    11
    7.4176   -5.3803   27.3199 O      0  0  0         999    12
    8.2733   -6.0597   28.2056 C      0  0  0         999    13
    7.5946   -3.4188   25.4029 C      0  0  0         999    14
    7.3486   -2.3950   24.4694 C      0  0  0         999    15
    6.8511   -0.3091   22.5940 C      0  1  0         999    16
    8.2577    0.1182   22.3120 C      0  0  0         999    17
    8.5319    0.5871   21.2335 O      0  0  0           1  1621
    9.2163   -0.0208   23.2597 N      0  0  0         999    19
   10.5578    0.3893   22.9842 C      0  0  0         999    20
   11.4336    0.1297   24.2027 C      0  0  0         999    21
   11.0948   -0.4008   21.7989 C      0  0  0         999    22
   10.5771    1.8754   22.6535 C      0  0  0         999    23
    6.5695   -0.1580   24.0563 C      0  0  0         999    24
    5.6546   -1.0125   24.6922 C      0  0  0         999    25
    5.4208   -0.8240   26.0654 C      0  0  0         999    26
    6.1178    0.1973   26.7415 C      0  0  0         999    27
    7.0026    1.0176   26.1300 N      0  0  0           1  1823
    7.2207    0.8437   24.8044 C      0  0  0         999    29
    5.4392   -0.4389   18.0309 H      0  0  0         999    30
    5.4950   -2.2084   18.4480 H      0  0  0         999    31
    6.1432    0.1052   20.2453 H      0  0  0         999    32
    6.4513   -4.3044   21.8209 H      0  0  0         999    33
    6.8824   -6.0914   23.4495 H      0  0  0         999    34
    7.0488   -6.6992   25.8088 H      0  0  0         999    35
    9.3410   -7.0735   26.6509 H      0  0  0         999    36
    9.7828   -5.4422   26.1506 H      0  0  0         999    37
    9.3529   -6.6490   24.9405 H      0  0  0         999    38
    8.0987   -5.7245   29.2173 H      0  0  0         999    39
    9.2998   -5.8618   27.9350 H      0  0  0         999    40
    8.0851   -7.1218   28.1430 H      0  0  0         999    41
    7.9047   -3.1777   26.3763 H      0  0  0         999    42
    7.4766   -1.3904   24.7456 H      0  0  0         999    43
    6.1678    0.3077   22.0300 H      0  0  0         999    44
    8.9918   -0.3975   24.1244 H      0  0  0         999    45
   11.0606    0.6859   25.0500 H      0  0  0         999    46
   12.4454    0.4381   23.9892 H      0  0  0         999    47
   11.4213   -0.9249   24.4337 H      0  0  0         999    48
   10.4810   -0.2241   20.9282 H      0  0  0         999    49
   12.1085   -0.0915   21.5909 H      0  0  0         999    50
   11.0839   -1.4542   22.0362 H      0  0  0         999    51
    9.9585    2.0696   21.7902 H      0  0  0         999    52
   11.5905    2.1832   22.4443 H      0  0  0         999    53
   10.2000    2.4351   23.4971 H      0  0  0         999    54
    5.1603   -1.7691   24.1582 H      0  0  0         999    55
    4.7379   -1.4335   26.5791 H      0  0  0         999    56
    5.9421    0.3282   27.7684 H      0  0  0         999    57
    7.9002    1.4780   24.3165 H      0  0  0         999    58
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 42  1  0
 15 43  1  0
 16 17  1  0
 16 24  1  0
 16 44  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 45  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 55  1  0
 26 27  1  0
 26 56  1  0
 27 28  2  0
 27 57  1  0
 28 29  1  0
 29 58  1  0
M  END
>  <Name>  (442)
LON-WEI-b8d98729-10
 
>  <G-TOT>  (442)
-35.994
 
>  <RESIDUE_1>  (442)
GLY(143)A
 
>  <RESIDUE_2>  (442)
GLU(166)A
 
>  <RESIDUE_3>  (442)
GLN(189)A
 
>  <original SMILES>  (442)
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (442)
x0072_0
 
>  <ref_pdb>  (442)
x1093_0
 
$$$$
LON-WEI-b8d98729-10
  THINK    52020    3D                        LON-WEI-B8D98729-10(3)
 
 58 59                        999 V2000
    5.6221   -1.2038   18.7265 C      0  0  0         999     1
    6.0164   -0.8990   19.9670 C      0  0  0         999     2
    6.2770   -1.9882   20.9606 C      0  0  0         999     3
    6.1286   -3.1436   20.6424 O      0  0  0           1  1335
    6.6792   -1.6771   22.2158 N      0  0  0         999     5
    6.9311   -2.7176   23.1640 C      0  0  0         999     6
    6.7620   -4.0627   22.7940 C      0  0  0         999     7
    7.0090   -5.0869   23.7269 C      0  0  0         999     8
    7.4254   -4.7659   25.0305 C      0  0  0         999     9
    7.6878   -5.8551   26.0230 C      0  2  0         999    10
    9.1453   -6.2871   25.9367 C      0  0  0         999    11
    7.4176   -5.3803   27.3199 O      0  0  0         999    12
    8.2733   -6.0597   28.2056 C      0  0  0         999    13
    7.5946   -3.4188   25.4029 C      0  0  0         999    14
    7.3486   -2.3950   24.4694 C      0  0  0         999    15
    6.8511   -0.3091   22.5940 C      0  1  0         999    16
    8.2577    0.1182   22.3120 C      0  0  0         999    17
    8.5319    0.5871   21.2335 O      0  0  0           1  1621
    9.2163   -0.0208   23.2597 N      0  0  0         999    19
   10.5578    0.3893   22.9842 C      0  0  0         999    20
   11.4336    0.1297   24.2027 C      0  0  0         999    21
   11.0948   -0.4008   21.7989 C      0  0  0         999    22
   10.5771    1.8754   22.6535 C      0  0  0         999    23
    6.5695   -0.1580   24.0563 C      0  0  0         999    24
    5.6546   -1.0125   24.6922 C      0  0  0         999    25
    5.4208   -0.8240   26.0654 C      0  0  0         999    26
    6.1178    0.1973   26.7415 C      0  0  0         999    27
    7.0026    1.0176   26.1300 N      0  0  0           1  1823
    7.2207    0.8437   24.8044 C      0  0  0         999    29
    5.4392   -0.4389   18.0309 H      0  0  0         999    30
    5.4950   -2.2084   18.4480 H      0  0  0         999    31
    6.1432    0.1052   20.2453 H      0  0  0         999    32
    6.4513   -4.3044   21.8209 H      0  0  0         999    33
    6.8824   -6.0914   23.4495 H      0  0  0         999    34
    7.0488   -6.6992   25.8088 H      0  0  0         999    35
    9.3410   -7.0735   26.6509 H      0  0  0         999    36
    9.7828   -5.4422   26.1506 H      0  0  0         999    37
    9.3529   -6.6490   24.9405 H      0  0  0         999    38
    8.0987   -5.7245   29.2173 H      0  0  0         999    39
    9.2998   -5.8618   27.9350 H      0  0  0         999    40
    8.0851   -7.1218   28.1430 H      0  0  0         999    41
    7.9047   -3.1777   26.3763 H      0  0  0         999    42
    7.4766   -1.3904   24.7456 H      0  0  0         999    43
    6.1678    0.3077   22.0300 H      0  0  0         999    44
    8.9918   -0.3975   24.1244 H      0  0  0         999    45
   11.0606    0.6859   25.0500 H      0  0  0         999    46
   12.4454    0.4381   23.9892 H      0  0  0         999    47
   11.4213   -0.9249   24.4337 H      0  0  0         999    48
   10.4810   -0.2241   20.9282 H      0  0  0         999    49
   12.1085   -0.0915   21.5909 H      0  0  0         999    50
   11.0839   -1.4542   22.0362 H      0  0  0         999    51
    9.9585    2.0696   21.7902 H      0  0  0         999    52
   11.5905    2.1832   22.4443 H      0  0  0         999    53
   10.2000    2.4351   23.4971 H      0  0  0         999    54
    5.1603   -1.7691   24.1582 H      0  0  0         999    55
    4.7379   -1.4335   26.5791 H      0  0  0         999    56
    5.9421    0.3282   27.7684 H      0  0  0         999    57
    7.9002    1.4780   24.3165 H      0  0  0         999    58
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 42  1  0
 15 43  1  0
 16 17  1  0
 16 24  1  0
 16 44  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 45  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 55  1  0
 26 27  1  0
 26 56  1  0
 27 28  2  0
 27 57  1  0
 28 29  1  0
 29 58  1  0
M  END
>  <Name>  (443)
LON-WEI-b8d98729-10
 
>  <G-TOT>  (443)
-35.994
 
>  <RESIDUE_1>  (443)
GLY(143)A
 
>  <RESIDUE_2>  (443)
GLU(166)A
 
>  <RESIDUE_3>  (443)
GLN(189)A
 
>  <original SMILES>  (443)
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (443)
x0072_0
 
>  <ref_pdb>  (443)
x1093_0
 
$$$$
LON-WEI-8f408cad-9
  THINK    52020    3D                        LON-WEI-8F408CAD-9(10)
 
 59 60                        999 V2000
    5.6583   -0.9696   18.7855 C      0  0  0         999     1
    6.0725   -0.6146   20.0062 C      0  0  0         999     2
    6.3966   -1.6641   21.0232 C      0  0  0         999     3
    6.2908   -2.8335   20.7391 O      0  0  0           1  1335
    6.8085   -1.3025   22.2623 N      0  0  0         999     5
    7.1067   -2.3050   23.2376 C      0  0  0         999     6
    7.5308   -1.9304   24.5246 C      0  0  0         999     7
    7.8253   -2.9165   25.4841 C      0  0  0         999     8
    7.6959   -4.2778   25.1573 C      0  0  0         999     9
    7.9952   -5.2796   26.1329 N      0  0  0         999    10
    7.8634   -6.6639   25.7998 C      0  0  0         999    11
    8.4265   -4.8969   27.4415 C      0  0  0         999    12
    7.2713   -4.6538   23.8689 C      0  0  0         999    13
    7.1341   -6.1029   23.5193 C      0  0  0         999    14
    6.9759   -3.6678   22.9097 C      0  0  0         999    15
    6.9451    0.0815   22.5949 C      0  1  0         999    16
    8.3335    0.5415   22.2760 C      0  0  0         999    17
    8.5766    0.9817   21.1777 O      0  0  0           1  1621
    9.3101    0.4647   23.2122 N      0  0  0         999  1309
   10.6345    0.9057   22.9018 C      0  0  0         999    20
   11.5357    0.7144   24.1145 C      0  0  0         999    21
   11.1778    0.0920   21.7346 C      0  0  0         999    22
   10.6022    2.3799   22.5210 C      0  0  0         999    23
    6.6824    0.2698   24.0566 C      0  0  0         999    24
    5.8157   -0.6005   24.7373 C      0  0  0         999    25
    5.5975   -0.3761   26.1079 C      0  0  0         999    26
    6.2623    0.6961   26.7370 C      0  0  0         999    27
    7.1012    1.5318   26.0827 N      0  0  0           1  1823
    7.3035    1.3224   24.7598 C      0  0  0         999    29
    5.4313   -0.2324   18.0730 H      0  0  0         999    30
    5.5601   -1.9856   18.5393 H      0  0  0         999    31
    6.1707    0.4014   20.2524 H      0  0  0         999    32
    7.6279   -0.9141   24.7699 H      0  0  0         999    33
    8.1419   -2.6355   26.4450 H      0  0  0         999    34
    8.1299   -7.2699   26.6531 H      0  0  0         999    35
    6.8409   -6.8695   25.5193 H      0  0  0         999    36
    8.5174   -6.8990   24.9732 H      0  0  0         999    37
    8.6049   -5.7795   28.0378 H      0  0  0         999    38
    9.3395   -4.3251   27.3653 H      0  0  0         999    39
    7.6626   -4.2943   27.9102 H      0  0  0         999    40
    6.8004   -6.2000   22.4967 H      0  0  0         999    41
    6.4123   -6.5638   24.1774 H      0  0  0         999    42
    8.0898   -6.5927   23.6340 H      0  0  0         999    43
    6.6578   -3.9484   21.9492 H      0  0  0         999    44
    6.2343    0.6606   22.0240 H      0  0  0         999    45
    9.1108    0.1106   24.0930 H      0  0  0         999    46
   11.1590    1.2878   24.9486 H      0  0  0         999    47
   12.5349    1.0463   23.8740 H      0  0  0         999    48
   11.5603   -0.3319   24.3810 H      0  0  0         999    49
   10.5455    0.2206   20.8686 H      0  0  0         999    50
   12.1780    0.4255   21.5004 H      0  0  0         999    51
   11.2033   -0.9527   22.0074 H      0  0  0         999    52
    9.9651    2.5255   21.6613 H      0  0  0         999    53
   11.6029    2.7109   22.2853 H      0  0  0         999    54
   10.2207    2.9559   23.3512 H      0  0  0         999    55
    5.3448   -1.3949   24.2376 H      0  0  0         999    56
    4.9501   -0.9968   26.6539 H      0  0  0         999    57
    6.0986    0.8536   27.7622 H      0  0  0         999    58
    7.9468    1.9681   24.2385 H      0  0  0         999    59
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 15  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 17  1  0
 16 24  1  0
 16 45  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 46  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 56  1  0
 26 27  1  0
 26 57  1  0
 27 28  2  0
 27 58  1  0
 28 29  1  0
 29 59  1  0
M  END
>  <Name>  (444)
LON-WEI-8f408cad-9
 
>  <G-TOT>  (444)
-35.99
 
>  <RESIDUE_1>  (444)
GLY(143)A
 
>  <RESIDUE_2>  (444)
GLU(166)A
 
>  <RESIDUE_3>  (444)
GLN(189)A
 
>  <original SMILES>  (444)
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (444)
x0072_0
 
>  <ref_pdb>  (444)
x1093_0
 
$$$$
LON-WEI-adc59df6-75
  THINK    52020    3D                        LON-WEI-ADC59DF6-75(76)
 
 55 56                        999 V2000
    7.0576    2.4305   20.8031 C      0  0  0         999     1
    6.9597    1.1814   21.2696 C      0  0  0         999     2
    8.1629    0.2908   21.2828 C      0  0  0         999     3
    9.2177    0.6944   20.8545 O      0  0  0           1  1621
    8.0685   -0.9681   21.7749 N      0  0  0         999     5
    9.2252   -1.8090   21.7899 C      0  2  0         999     6
   10.5171   -0.9590   21.9104 C      0  0  0         999     7
   10.7584   -1.5306   23.3298 C      0  0  0         999     8
   10.5906   -0.4424   24.3820 C      0  0  0         999     9
   11.7734    0.9008   24.0799 S      0  0  0         999    10
   13.3936    0.0932   24.2083 C      0  0  0         999    11
    9.4688   -2.3767   23.2104 C      0  0  0         999    12
    6.8201   -1.4531   22.2761 C      0  2  0         999    13
    6.7435   -2.9360   22.0866 C      0  0  0         999    14
    6.2787   -3.3816   21.0645 O      0  0  0           1  1335
    7.1921   -3.7720   23.0541 N      0  0  0         999  1309
    7.1162   -5.1876   22.8671 C      0  0  0         999    17
    7.6813   -5.8969   24.0908 C      0  0  0         999    18
    5.6617   -5.5949   22.6732 C      0  0  0         999    19
    7.9217   -5.5808   21.6359 C      0  0  0         999    20
    6.7114   -1.1318   23.7343 C      0  0  0         999    21
    5.9779   -1.9694   24.5902 C      0  0  0         999    22
    5.9011   -1.6193   25.9496 C      0  0  0         999    23
    6.5682   -0.4594   26.3933 C      0  0  0         999    24
    7.2790    0.3451   25.5699 N      0  0  0           1  1823
    7.3445    0.0140   24.2579 C      0  0  0         999    26
    6.2139    3.0552   20.7940 H      0  0  0         999    27
    7.9785    2.7867   20.4458 H      0  0  0         999    28
    6.0390    0.8252   21.6269 H      0  0  0         999    29
    9.2495   -2.5485   21.0035 H      0  0  0         999    30
   11.2714   -1.3139   21.2239 H      0  0  0         999    31
   10.3535    0.1081   21.8811 H      0  0  0         999    32
   11.6643   -2.1103   23.4287 H      0  0  0         999    33
   10.7671   -0.8614   25.3618 H      0  0  0         999    34
    9.5849   -0.0513   24.3358 H      0  0  0         999    35
   14.1786    0.8161   24.0424 H      0  0  0         999    36
   13.4640   -0.6887   23.4668 H      0  0  0         999    37
   13.5036   -0.3358   25.1934 H      0  0  0         999    38
    9.7072   -3.4291   23.1636 H      0  0  0         999    39
    8.7024   -2.1249   23.9285 H      0  0  0         999    40
    6.0095   -0.9797   21.7419 H      0  0  0         999    41
    7.5646   -3.4101   23.8733 H      0  0  0         999    42
    8.7133   -5.6148   24.2375 H      0  0  0         999    43
    7.6192   -6.9652   23.9458 H      0  0  0         999    44
    7.1069   -5.6199   24.9624 H      0  0  0         999    45
    5.2510   -5.0971   21.8072 H      0  0  0         999    46
    5.6049   -6.6641   22.5319 H      0  0  0         999    47
    5.0925   -5.3187   23.5485 H      0  0  0         999    48
    7.5282   -5.0823   20.7624 H      0  0  0         999    49
    7.8621   -6.6499   21.4952 H      0  0  0         999    50
    8.9537   -5.2951   21.7767 H      0  0  0         999    51
    5.5014   -2.8313   24.2258 H      0  0  0         999    52
    5.3556   -2.2119   26.6234 H      0  0  0         999    53
    6.5108   -0.2079   27.4111 H      0  0  0         999    54
    7.8872    0.6338   23.6068 H      0  0  0         999    55
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 12  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 12  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 21  1  0
 13 41  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 42  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 52  1  0
 23 24  1  0
 23 53  1  0
 24 25  2  0
 24 54  1  0
 25 26  1  0
 26 55  1  0
M  END
>  <Name>  (445)
LON-WEI-adc59df6-75
 
>  <G-TOT>  (445)
-35.962
 
>  <RESIDUE_1>  (445)
GLY(143)A
 
>  <RESIDUE_2>  (445)
GLU(166)A
 
>  <RESIDUE_3>  (445)
GLN(189)A
 
>  <original SMILES>  (445)
C=CC(=O)N(C1CC(CSC)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (445)
x0072_0
 
>  <ref_pdb>  (445)
x1093_0
 
$$$$
BAR-COM-4e090d3a-47
  THINK    52020    3D                        BAR-COM-4E090D3A-47(54)
 
 48 50                        999 V2000
    8.2510   -5.7813   22.4248 C      0  0  0         999     1
    7.6470   -4.5687   21.9634 N      0  0  0         999     2
    6.3477   -4.4574   21.4591 N      0  0  0         999     3
    6.1443   -3.1172   21.1297 N      0  0  0           1  1335
    7.3500   -2.3967   21.4365 C      0  0  0         999     5
    8.2677   -3.3167   21.9476 C      0  0  0         999     6
    7.5789   -0.9323   21.2400 C      0  0  0         999     7
    8.4794   -0.4633   22.2472 N      0  0  0         999     8
    9.3180    0.5630   21.9667 C      0  0  0         999     9
    9.3075    1.0692   20.8700 O      0  0  0           1  1621
   10.1691    1.0207   22.9187 N      0  0  0         999    11
   11.0626    2.0976   22.6217 C      0  0  0         999    12
   12.3291    1.9579   23.4570 C      0  0  0         999    13
   12.9923    0.6453   23.1668 C      0  0  0         999    14
   13.7521    0.0046   24.1653 C      0  0  0         999    15
   14.3761   -1.2276   23.8912 C      0  0  0         999    16
   14.2408   -1.8198   22.6207 C      0  0  0         999    17
   13.4812   -1.1785   21.6214 C      0  0  0         999    18
   12.8554    0.0530   21.8944 C      0  0  0         999    19
   10.1727    0.4263   24.2193 C      0  0  0         999    20
    8.8074   -0.0981   24.5354 C      0  0  0         999    21
    8.4618   -1.4196   24.2009 C      0  0  0         999    22
    7.1651   -1.8625   24.5114 C      0  0  0         999    23
    6.2781   -0.9738   25.1522 C      0  0  0         999    24
    6.6097    0.2978   25.4790 N      0  0  0           1  1823
    7.8583    0.7281   25.1685 C      0  0  0         999    26
    7.5448   -6.5918   22.3220 H      0  0  0         999    27
    8.5243   -5.6726   23.4656 H      0  0  0         999    28
    9.1338   -5.9932   21.8377 H      0  0  0         999    29
    9.2453   -3.1050   22.2631 H      0  0  0         999    30
    8.0115   -0.7634   20.2652 H      0  0  0         999    31
    6.6399   -0.4032   21.3177 H      0  0  0         999    32
    8.4931   -0.8782   23.1257 H      0  0  0         999    33
   11.3192    2.0722   21.5720 H      0  0  0         999    34
   10.5816    3.0372   22.8502 H      0  0  0         999    35
   12.0725    2.0051   24.5055 H      0  0  0         999    36
   13.0078    2.7629   23.2171 H      0  0  0         999    37
   13.8538    0.4452   25.1141 H      0  0  0         999    38
   14.9439   -1.7059   24.6376 H      0  0  0         999    39
   14.7071   -2.7379   22.4172 H      0  0  0         999    40
   13.3801   -1.6196   20.6712 H      0  0  0         999    41
   12.2859    0.5314   21.1496 H      0  0  0         999    42
   10.8840   -0.3875   24.2401 H      0  0  0         999    43
   10.4531    1.1680   24.9543 H      0  0  0         999    44
    9.1532   -2.0561   23.7323 H      0  0  0         999    45
    6.8619   -2.8396   24.2718 H      0  0  0         999    46
    5.3109   -1.3133   25.3874 H      0  0  0         999    47
    8.1281    1.7141   25.4114 H      0  0  0         999    48
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  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
 18 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 26 48  1  0
M  END
>  <Name>  (446)
BAR-COM-4e090d3a-47
 
>  <G-TOT>  (446)
-35.838
 
>  <RESIDUE_1>  (446)
GLY(143)A
 
>  <RESIDUE_2>  (446)
GLU(166)A
 
>  <RESIDUE_3>  (446)
GLN(189)A
 
>  <original SMILES>  (446)
Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1
 
>  <ref_mols>  (446)
x0434_0
 
>  <ref_pdb>  (446)
x1093_0
 
$$$$
EMI-TUK-b780fc43-1
  THINK    52020    3D                        EMI-TUK-B780FC43-1(18)
 
 41 43                        999 V2000
    5.0252    1.9280   26.9948 C      0  0  0         999     1
    6.2102    1.5344   26.1690 C      0  0  0         999     2
    6.9273    0.6304   26.5265 O      0  0  0           1  1823
    6.5004    2.2688   24.8972 C      0  0  0         999     4
    7.1867    1.3400   23.9044 C      0  2  0         999     5
    6.2723    0.1610   23.5982 C      0  0  0         999     6
    6.9313   -0.7580   22.5782 C      0  0  0         999     7
    7.2026    0.0051   21.2883 N      0  0  0         999     8
    6.6664   -0.3336   20.0067 C      0  0  0         999     9
    5.8326   -1.4544   19.8626 C      0  0  0         999    10
    5.3372   -1.7479   18.5800 C      0  0  0         999    11
    5.6857   -0.9044   17.5055 C      0  0  0         999    12
    6.4850    0.1782   17.6448 N      0  0  0           1  1344
    6.9712    0.4553   18.8784 C      0  0  0         999    14
    8.1290    1.1819   21.5644 C      0  0  0         999    15
    9.2144    1.3427   21.0590 O      0  0  0           1  1621
    7.4856    2.1262   22.5713 N      0  0  0         999    17
    7.1980    3.5083   22.3433 C      0  0  0         999    18
    6.5795    4.2763   23.3432 C      0  0  0         999    19
    6.3123    5.6285   23.0662 C      0  0  0         999    20
    6.6851    6.1537   21.8121 C      0  0  0         999    21
    7.2854    5.4154   20.8505 N      0  0  0         999  1335
    7.5334    4.1098   21.1130 C      0  0  0         999    23
    4.9668    1.2987   27.8706 H      0  0  0         999    24
    4.1253    1.8116   26.4090 H      0  0  0         999    25
    5.1254    2.9594   27.2990 H      0  0  0         999    26
    5.5747    2.6271   24.4715 H      0  0  0         999    27
    7.1464    3.1082   25.1078 H      0  0  0         999    28
    8.1128    0.9793   24.3271 H      0  0  0         999    29
    6.0826   -0.3905   24.5072 H      0  0  0         999    30
    5.3376    0.5268   23.1995 H      0  0  0         999    31
    6.2758   -1.5908   22.3704 H      0  0  0         999    32
    7.8638   -1.1273   22.9787 H      0  0  0         999    33
    5.5865   -2.0550   20.6879 H      0  0  0         999    34
    4.7179   -2.5815   18.4249 H      0  0  0         999    35
    5.3070   -1.1270   16.5518 H      0  0  0         999    36
    7.5984    1.2887   18.9990 H      0  0  0         999    37
    6.3243    3.8533   24.2697 H      0  0  0         999    38
    5.8429    6.2372   23.7815 H      0  0  0         999    39
    6.4874    7.1659   21.6151 H      0  0  0         999    40
    7.9926    3.5238   20.3725 H      0  0  0         999    41
  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  1  0
  4 27  1  0
  4 28  1  0
  5  6  1  0
  5 17  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 12 13  2  0
 12 36  1  0
 13 14  1  0
 14 37  1  0
 15 16  2  0
 15 17  1  0
 17 18  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
M  END
>  <Name>  (447)
EMI-TUK-b780fc43-1
 
>  <G-TOT>  (447)
-35.836
 
>  <RESIDUE_1>  (447)
SER(144)A
 
>  <RESIDUE_2>  (447)
GLU(166)A
 
>  <RESIDUE_3>  (447)
GLN(189)A
 
>  <original SMILES>  (447)
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1
 
>  <ref_mols>  (447)
x0434_0
 
>  <ref_pdb>  (447)
x1093_0
 
$$$$
EMI-TUK-6c6b371f-1
  THINK    52020    3D                        EMI-TUK-6C6B371F-1(18)
 
 41 43                        999 V2000
    5.0252    1.9280   26.9948 C      0  0  0         999     1
    6.2102    1.5344   26.1690 C      0  0  0         999     2
    6.9273    0.6304   26.5265 O      0  0  0           1  1823
    6.5004    2.2688   24.8972 C      0  0  0         999     4
    7.1867    1.3400   23.9044 C      0  2  0         999     5
    6.2723    0.1610   23.5982 C      0  0  0         999     6
    6.9313   -0.7580   22.5782 C      0  0  0         999     7
    7.2026    0.0051   21.2883 N      0  0  0         999     8
    6.6664   -0.3336   20.0067 C      0  0  0         999     9
    5.8326   -1.4544   19.8626 C      0  0  0         999    10
    5.3372   -1.7479   18.5800 C      0  0  0         999    11
    5.6857   -0.9044   17.5055 C      0  0  0         999    12
    6.4850    0.1782   17.6448 N      0  0  0           1  1344
    6.9712    0.4553   18.8784 C      0  0  0         999    14
    8.1290    1.1819   21.5644 C      0  0  0         999    15
    9.2144    1.3427   21.0590 O      0  0  0           1  1621
    7.4856    2.1262   22.5713 N      0  0  0         999    17
    7.1980    3.5083   22.3433 C      0  0  0         999    18
    6.5795    4.2763   23.3432 C      0  0  0         999    19
    6.3123    5.6285   23.0662 C      0  0  0         999    20
    6.6851    6.1537   21.8121 C      0  0  0         999    21
    7.2854    5.4154   20.8505 N      0  0  0         999  1335
    7.5334    4.1098   21.1130 C      0  0  0         999    23
    4.9668    1.2987   27.8706 H      0  0  0         999    24
    4.1253    1.8116   26.4090 H      0  0  0         999    25
    5.1254    2.9594   27.2990 H      0  0  0         999    26
    5.5747    2.6271   24.4715 H      0  0  0         999    27
    7.1464    3.1082   25.1078 H      0  0  0         999    28
    8.1128    0.9793   24.3271 H      0  0  0         999    29
    6.0826   -0.3905   24.5072 H      0  0  0         999    30
    5.3376    0.5268   23.1995 H      0  0  0         999    31
    6.2758   -1.5908   22.3704 H      0  0  0         999    32
    7.8638   -1.1273   22.9787 H      0  0  0         999    33
    5.5865   -2.0550   20.6879 H      0  0  0         999    34
    4.7179   -2.5815   18.4249 H      0  0  0         999    35
    5.3070   -1.1270   16.5518 H      0  0  0         999    36
    7.5984    1.2887   18.9990 H      0  0  0         999    37
    6.3243    3.8533   24.2697 H      0  0  0         999    38
    5.8429    6.2372   23.7815 H      0  0  0         999    39
    6.4874    7.1659   21.6151 H      0  0  0         999    40
    7.9926    3.5238   20.3725 H      0  0  0         999    41
  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  1  0
  4 27  1  0
  4 28  1  0
  5  6  1  0
  5 17  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 12 13  2  0
 12 36  1  0
 13 14  1  0
 14 37  1  0
 15 16  2  0
 15 17  1  0
 17 18  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
M  END
>  <Name>  (448)
EMI-TUK-6c6b371f-1
 
>  <G-TOT>  (448)
-35.836
 
>  <RESIDUE_1>  (448)
SER(144)A
 
>  <RESIDUE_2>  (448)
GLU(166)A
 
>  <RESIDUE_3>  (448)
GLN(189)A
 
>  <original SMILES>  (448)
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1
 
>  <ref_mols>  (448)
x0434_0
 
>  <ref_pdb>  (448)
x1093_0
 
$$$$
JOR-UNI-61e7b1d5-5
  THINK    52020    3D                        JOR-UNI-61E7B1D5-5(1)
 
 47 49                        999 V2000
    5.7189    4.5061   24.4524 N      0  0  0         999     1
    5.7568    3.2736   24.2471 C      0  0  0         999     2
    5.8023    1.7976   24.0013 C      0  0  0         999     3
    4.8173    0.9612   24.5557 C      0  0  0         999     4
    4.8602   -0.4261   24.3258 C      0  0  0         999     5
    5.8882   -0.9784   23.5413 C      0  0  0         999     6
    6.8748   -0.1419   22.9860 C      0  0  0         999     7
    7.9214   -0.7024   22.1889 N      0  0  0         999     8
    8.9237    0.1473   21.6246 C      0  0  0         999     9
    8.4994    0.5981   20.3133 N      0  0  0           1  1621
    7.2412    1.3408   20.4521 C      0  0  0         999    11
    6.7144    1.8094   19.0807 C      0  0  0         999    12
    6.6783    0.6982   18.0190 C      0  0  0         999    13
    6.4954    1.2788   16.7505 O      0  0  0           1  1344
    7.9600   -0.1547   18.0033 C      0  0  0         999    15
    8.4675   -0.5548   19.4032 C      0  0  0         999    16
    7.9633   -2.0387   21.9681 C      0  0  0         999    17
    8.8466   -2.5141   21.2950 O      0  0  0         999    18
    7.0126   -2.8420   22.5038 N      0  0  0         999    19
    7.0547   -4.2524   22.2723 C      0  0  0         999    20
    6.0724   -5.0906   22.8242 C      0  0  0         999    21
    6.1645   -6.4706   22.5716 C      0  0  0         999    22
    7.2226   -6.9477   21.7713 C      0  0  0         999    23
    8.1662   -6.1398   21.2352 N      0  0  0           1   312
    8.0840   -4.8114   21.4871 C      0  0  0         999    25
    6.8313    1.2457   23.2151 C      0  0  0         999    26
    4.0490    1.3725   25.1417 H      0  0  0         999    27
    4.1241   -1.0496   24.7404 H      0  0  0         999    28
    5.9199   -2.0138   23.3700 H      0  0  0         999    29
    9.0718    1.0028   22.2671 H      0  0  0         999    30
    9.8504   -0.3999   21.5346 H      0  0  0         999    31
    7.4035    2.2014   21.0843 H      0  0  0         999    32
    6.5034    0.7002   20.9124 H      0  0  0         999    33
    5.7194    2.2110   19.2042 H      0  0  0         999    34
    7.3573    2.5999   18.7225 H      0  0  0         999    35
    5.8378    0.0522   18.2258 H      0  0  0         999    36
    6.4763    0.5666   16.1071 H      0  0  0         999    37
    7.7800   -1.0493   17.4257 H      0  0  0         999    38
    8.7369    0.4130   17.5125 H      0  0  0         999    39
    9.4617   -0.9676   19.3170 H      0  0  0         999    40
    7.8096   -1.3069   19.8130 H      0  0  0         999    41
    6.3033   -2.4601   23.0443 H      0  0  0         999    42
    5.2928   -4.6986   23.4082 H      0  0  0         999    43
    5.4568   -7.1349   22.9722 H      0  0  0         999    44
    7.2810   -7.9788   21.5822 H      0  0  0         999    45
    8.8140   -4.1742   21.0829 H      0  0  0         999    46
    7.5666    1.8696   22.7995 H      0  0  0         999    47
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 26  2  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  6  7  2  0
  6 29  1  0
  7 26  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 10 16  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 15  1  0
 13 14  1  0
 13 36  1  0
 14 37  1  0
 15 16  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 25 46  1  0
 26 47  1  0
M  END
>  <Name>  (449)
JOR-UNI-61e7b1d5-5
 
>  <G-TOT>  (449)
-35.728
 
>  <RESIDUE_1>  (449)
HIS(41)A
 
>  <RESIDUE_2>  (449)
SER(144)A
 
>  <RESIDUE_3>  (449)
GLU(166)A
 
>  <original SMILES>  (449)
N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (449)
x0305_0,x0434_0
 
>  <ref_pdb>  (449)
x1093_0
 
$$$$
DAR-DIA-03336633-12
  THINK    52020    3D                        DAR-DIA-03336633-12(22)
 
 59 62                        999 V2000
    6.2061   -4.8888   21.1589 C      0  0  0         999     1
    5.5470   -3.7180   20.6132 N      0  0  0           1  1335
    5.5917   -3.7893   19.1454 C      0  0  0         999     3
    5.0421   -2.5012   18.4953 C      0  0  0         999     4
    5.6209   -1.3086   19.1264 N      0  0  0         999     5
    6.2149   -0.3284   18.4039 C      0  0  0         999     6
    6.2805   -0.4196   17.2010 O      0  0  0           1  1344
    6.7902    0.8678   19.0964 C      0  0  0         999     8
    6.0168    1.1459   20.3477 C      0  0  0         999     9
    4.6686    0.8602   20.5590 C      0  0  0         999    10
    4.3513    1.2848   21.8516 N      0  0  0         999    11
    5.4858    1.8277   22.4611 C      0  0  0         999    12
    5.6237    2.3522   23.7005 N      0  0  0         999    13
    6.8400    2.8297   24.0574 C      0  0  0         999    14
    7.9524    2.7888   23.1922 C      0  0  0         999    15
    7.8103    2.2397   21.9074 C      0  0  0         999    16
    8.9190    2.1761   21.0067 N      0  0  0         999    17
   10.1289    2.6531   21.3869 C      0  0  0         999    18
   11.0661    2.5972   20.6265 O      0  0  0         999  1335
   10.2877    3.1923   22.6198 N      0  0  0           1  1624
   11.5627    3.7034   23.0178 C      0  0  0         999    21
   12.6637    2.9298   22.3042 C      0  0  0         999    22
   14.0268    3.4879   22.6910 C      0  0  0         999    23
   14.1194    4.9562   22.2973 C      0  0  0         999    24
   13.0375    5.7560   23.0108 C      0  0  0         999    25
   11.6614    5.2276   22.6282 C      0  0  0         999    26
    6.5447    1.7544   21.5335 C      0  0  0         999    27
    5.5160   -1.2451   20.5889 C      0  0  0         999    28
    6.1397   -2.5150   21.2172 C      0  0  0         999    29
    6.1840   -4.8556   22.2381 H      0  0  0         999    30
    5.6973   -5.7779   20.8174 H      0  0  0         999    31
    7.2322   -4.9114   20.8222 H      0  0  0         999    32
    5.0064   -4.6336   18.8125 H      0  0  0         999    33
    6.6163   -3.9289   18.8331 H      0  0  0         999    34
    5.2845   -2.5012   17.4429 H      0  0  0         999    35
    3.9685   -2.4769   18.6111 H      0  0  0         999    36
    6.7316    1.7242   18.4409 H      0  0  0         999    37
    7.8232    0.6764   19.3468 H      0  0  0         999    38
    4.0134    0.4094   19.8735 H      0  0  0         999    39
    3.4761    1.2135   22.2636 H      0  0  0         999    40
    6.9588    3.2458   25.0142 H      0  0  0         999    41
    8.8806    3.1665   23.5060 H      0  0  0         999    42
    8.8049    1.7915   20.1234 H      0  0  0         999    43
    9.5367    3.2314   23.2325 H      0  0  0         999    44
   11.6784    3.5949   24.0861 H      0  0  0         999    45
   12.6098    1.8885   22.5855 H      0  0  0         999    46
   12.5299    3.0195   21.2362 H      0  0  0         999    47
   14.7994    2.9310   22.1816 H      0  0  0         999    48
   14.1625    3.3939   23.7582 H      0  0  0         999    49
   15.0901    5.3406   22.5742 H      0  0  0         999    50
   13.9884    5.0495   21.2294 H      0  0  0         999    51
   13.1140    6.7951   22.7263 H      0  0  0         999    52
   13.1712    5.6664   24.0788 H      0  0  0         999    53
   10.9027    5.7838   23.1586 H      0  0  0         999    54
   11.5142    5.3390   21.5641 H      0  0  0         999    55
    6.0415   -0.3725   20.9483 H      0  0  0         999    56
    4.4756   -1.1791   20.8715 H      0  0  0         999    57
    5.9512   -2.5181   22.2806 H      0  0  0         999    58
    7.2054   -2.5146   21.0424 H      0  0  0         999    59
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  3 33  1  0
  3 34  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 28  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 37  1  0
  8 38  1  0
  9 10  2  0
  9 27  1  0
 10 11  1  0
 10 39  1  0
 11 12  1  0
 11 40  1  0
 12 27  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 41  1  0
 15 16  2  0
 15 42  1  0
 16 27  1  0
 16 17  1  0
 17 18  1  0
 17 43  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 44  1  0
 21 22  1  0
 21 26  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 29  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END
>  <Name>  (450)
DAR-DIA-03336633-12
 
>  <G-TOT>  (450)
-35.67
 
>  <RESIDUE_1>  (450)
GLY(143)A
 
>  <RESIDUE_2>  (450)
SER(144)A
 
>  <RESIDUE_3>  (450)
GLU(166)A
 
>  <original SMILES>  (450)
CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1
 
>  <ref_mols>  (450)
x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (450)
x1093_0
 
$$$$
NIC-BIO-2722da07-1
  THINK    52020    3D                        NIC-BIO-2722DA07-1(6)
 
 46 48                        999 V2000
   10.2124    1.5728   22.7975 C      0  0  0         999     1
    9.0806    2.0330   21.9327 C      0  0  0         999     2
    8.5144    3.0730   22.1707 O      0  0  0         999     3
    8.6832    1.2410   20.8396 O      0  0  0           1  1621
    9.5155    0.1068   20.8146 C      0  0  0         999     5
    8.9002   -1.0094   21.6478 C      0  1  0         999     6
    7.5604   -1.3751   21.0888 C      0  0  0         999     7
    6.6964   -1.7994   21.8188 O      0  0  0         999  1335
    7.3172   -1.2300   19.7638 N      0  0  0         999     9
    6.0167   -1.5694   19.1679 C      0  0  0         999    10
    5.4689   -0.4152   18.3010 C      0  0  0         999    11
    6.5062    0.0985   17.3980 N      0  0  0           1  1344
    5.9802    1.2471   16.6867 C      0  0  0         999    13
    7.7758    0.4740   18.0313 C      0  0  0         999    14
    8.3383   -0.7239   18.8341 C      0  0  0         999    15
    8.7388   -0.5435   23.0612 C      0  0  0         999    16
    9.6800   -0.6768   24.0810 C      0  0  0         999    17
    9.1263   -0.1151   25.2339 N      0  0  0         999    18
    7.8496    0.3785   24.9514 C      0  0  0         999    19
    6.9695    0.9964   25.7720 N      0  0  0           1  1823
    5.7764    1.3760   25.2549 C      0  0  0         999    21
    5.4332    1.1582   23.9050 C      0  0  0         999    22
    6.3490    0.5216   23.0521 C      0  0  0         999    23
    7.5828    0.1177   23.5921 C      0  0  0         999    24
   10.5892    0.6293   22.4311 H      0  0  0         999    25
   11.0035    2.3081   22.7744 H      0  0  0         999    26
    9.8636    1.4512   23.8125 H      0  0  0         999    27
    9.6316   -0.2295   19.7947 H      0  0  0         999    28
   10.4833    0.3638   21.2193 H      0  0  0         999    29
    9.5475   -1.8739   21.6257 H      0  0  0         999    30
    5.3109   -1.7884   19.9556 H      0  0  0         999    31
    6.1336   -2.4468   18.5492 H      0  0  0         999    32
    4.6331   -0.7727   17.7178 H      0  0  0         999    33
    5.1341    0.3837   18.9461 H      0  0  0         999    34
    6.7294    1.6406   16.0154 H      0  0  0         999    35
    5.6989    2.0105   17.3969 H      0  0  0         999    36
    5.1114    0.9494   16.1181 H      0  0  0         999    37
    8.4855    0.7597   17.2692 H      0  0  0         999    38
    7.6111    1.3072   18.6984 H      0  0  0         999    39
    9.2052   -0.4048   19.3933 H      0  0  0         999    40
    8.6221   -1.5109   18.1509 H      0  0  0         999    41
   10.6292   -1.1179   23.9978 H      0  0  0         999    42
    9.5621   -0.0737   26.0994 H      0  0  0         999    43
    5.0815    1.8503   25.8831 H      0  0  0         999    44
    4.4992    1.4700   23.5400 H      0  0  0         999    45
    6.1195    0.3523   22.0415 H      0  0  0         999    46
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 16  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 15  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
 12 14  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 42  1  0
 18 19  1  0
 18 43  1  0
 19 24  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
M  END
>  <Name>  (451)
NIC-BIO-2722da07-1
 
>  <G-TOT>  (451)
-35.632
 
>  <RESIDUE_1>  (451)
SER(144)A
 
>  <RESIDUE_2>  (451)
GLU(166)A
 
>  <RESIDUE_3>  (451)
GLN(189)A
 
>  <original SMILES>  (451)
CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12
 
>  <ref_mols>  (451)
x1093_0
 
>  <ref_pdb>  (451)
x1093_0
 
$$$$
LON-WEI-adc59df6-96
  THINK    52020    3D                        LON-WEI-ADC59DF6-96(42)
 
 48 49                        999 V2000
    4.7871   -0.2077   20.2943 C      0  0  0         999     1
    6.0405   -0.6050   20.5359 C      0  0  0         999     2
    6.4187   -1.1033   21.8960 C      0  0  0         999     3
    5.5907   -1.1491   22.7742 O      0  0  0         999     4
    7.6899   -1.5029   22.1418 N      0  0  0         999     5
    8.6604   -1.4505   21.0931 C      0  1  0         999     6
    9.7133   -2.5542   21.3017 C      0  0  0         999     7
   11.0789   -1.8176   21.3169 C      0  0  0         999     8
   10.8329   -0.4373   21.1897 O      0  0  0         999     9
    9.4620   -0.1225   21.1843 C      0  0  0         999    10
    8.9897    0.9881   21.2406 O      0  0  0           1  1621
    8.0579   -1.9740   23.4408 C      0  1  0         999    12
    7.8469   -3.4539   23.5181 C      0  0  0         999    13
    8.5516   -4.1179   24.2402 O      0  0  0         999    14
    6.8731   -4.0438   22.7839 N      0  0  0           1  1309
    6.6760   -5.4581   22.8620 C      0  0  0         999    16
    5.5292   -5.8672   21.9473 C      0  0  0         999    17
    7.9497   -6.1708   22.4261 C      0  0  0         999    18
    6.3437   -5.8457   24.2969 C      0  0  0         999    19
    7.2115   -1.2968   24.4733 C      0  0  0         999    20
    5.9920   -1.8671   24.8736 C      0  0  0         999    21
    5.2318   -1.1875   25.8413 C      0  0  0         999    22
    5.7280    0.0200   26.3730 C      0  0  0         999    23
    6.9049    0.5674   25.9913 N      0  0  0           1  1823
    7.6329   -0.0816   25.0511 C      0  0  0         999    25
    4.5217    0.1417   19.3403 H      0  0  0         999    26
    4.0681   -0.2449   21.0585 H      0  0  0         999    27
    6.7597   -0.5675   19.7717 H      0  0  0         999    28
    8.1878   -1.5483   20.1269 H      0  0  0         999    29
    9.6828   -3.2485   20.4750 H      0  0  0         999    30
    9.5468   -3.0679   22.2369 H      0  0  0         999    31
   11.5821   -2.0095   22.2531 H      0  0  0         999    32
   11.6900   -2.1591   20.4947 H      0  0  0         999    33
    9.0981   -1.7486   23.6242 H      0  0  0         999    34
    6.3093   -3.5071   22.2051 H      0  0  0         999    35
    4.6206   -5.3670   22.2479 H      0  0  0         999    36
    5.3866   -6.9359   22.0078 H      0  0  0         999    37
    5.7681   -5.5948   20.9298 H      0  0  0         999    38
    8.7699   -5.8874   23.0689 H      0  0  0         999    39
    7.8005   -7.2388   22.4853 H      0  0  0         999    40
    8.1819   -5.8975   21.4074 H      0  0  0         999    41
    7.1517   -5.5593   24.9534 H      0  0  0         999    42
    6.1969   -6.9141   24.3542 H      0  0  0         999    43
    5.4381   -5.3427   24.6030 H      0  0  0         999    44
    5.6582   -2.7736   24.4624 H      0  0  0         999    45
    4.3098   -1.5731   26.1630 H      0  0  0         999    46
    5.1572    0.5186   27.0997 H      0  0  0         999    47
    8.5450    0.3362   24.7408 H      0  0  0         999    48
  1  2  2  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6 10  1  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 12 20  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 35  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 23 24  2  0
 23 47  1  0
 24 25  1  0
 25 48  1  0
M  END
>  <Name>  (452)
LON-WEI-adc59df6-96
 
>  <G-TOT>  (452)
-35.613
 
>  <RESIDUE_1>  (452)
ASN(142)A
 
>  <RESIDUE_2>  (452)
GLU(166)A
 
>  <RESIDUE_3>  (452)
GLN(189)A
 
>  <original SMILES>  (452)
C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (452)
x0072_0
 
>  <ref_pdb>  (452)
x1093_0
 
$$$$
RUT-UNI-630c5802-15
  THINK    52020    3D                        RUT-UNI-630C5802-15(75)
 
 55 58                        999 V2000
    5.8827   -5.7889   24.9602 C      0  0  0         999     1
    6.5094   -5.6079   23.6124 C      0  0  0         999     2
    6.8624   -6.7170   22.8225 C      0  0  0         999     3
    7.4383   -6.4949   21.5549 C      0  0  0         999     4
    7.6784   -5.2592   21.0581 N      0  0  0           1   312
    7.3481   -4.1909   21.8224 C      0  0  0         999     6
    6.7629   -4.3253   23.0984 C      0  0  0         999     7
    6.4134   -3.1098   23.8997 C      0  0  0         999     8
    7.3545   -1.9961   23.5605 C      0  0  0         999     9
    8.4782   -2.2561   23.2002 O      0  0  0         999  1335
    6.9487   -0.7065   23.6557 N      0  0  0         999    11
    5.6112   -0.4067   24.0653 C      0  0  0         999    12
    5.5622   -0.2540   25.5534 C      0  0  0         999    13
    6.5950    0.1969   26.3269 O      0  0  0           1  1823
    6.1754    0.2012   27.6254 C      0  0  0         999    15
    4.8613   -0.2490   27.7058 C      0  0  0         999    16
    4.0959   -0.3832   28.8471 F      0  0  0         999    17
    4.4620   -0.5474   26.3503 C      0  0  0         999    18
    7.8576    0.3535   23.3473 C      0  0  0         999    19
    9.1702    0.0576   22.9387 C      0  0  0         999    20
   10.0653    1.0999   22.6361 C      0  0  0         999    21
    9.6495    2.4388   22.7421 C      0  0  0         999    22
   10.5605    3.4977   22.4348 N      0  0  0           1  1624
   11.8194    3.2095   22.0282 C      0  0  0         999    24
   12.1741    2.0596   21.9252 O      0  0  0         999  1823
   12.7715    4.3167   21.7083 C      0  0  0         999    26
   12.3576    5.6543   21.8272 C      0  0  0         999    27
   13.2522    6.6983   21.5248 C      0  0  0         999    28
   14.5613    6.4035   21.1029 C      0  0  0         999    29
   14.9764    5.0635   20.9840 C      0  0  0         999    30
   14.0814    4.0201   21.2874 C      0  0  0         999    31
    8.3352    2.7363   23.1511 C      0  0  0         999    32
    7.4394    1.6938   23.4527 C      0  0  0         999    33
    5.6898   -4.8228   25.4022 H      0  0  0         999    34
    6.5553   -6.3469   25.5961 H      0  0  0         999    35
    4.9538   -6.3301   24.8558 H      0  0  0         999    36
    6.6997   -7.6937   23.1716 H      0  0  0         999    37
    7.6938   -7.3274   20.9695 H      0  0  0         999    38
    7.5353   -3.2265   21.4514 H      0  0  0         999    39
    5.4021   -2.8075   23.6716 H      0  0  0         999    40
    6.4914   -3.3387   24.9532 H      0  0  0         999    41
    5.2922    0.5141   23.5992 H      0  0  0         999    42
    4.9541   -1.2091   23.7637 H      0  0  0         999    43
    6.7592    0.5003   28.4455 H      0  0  0         999    44
    3.5295   -0.9116   26.0318 H      0  0  0         999    45
    9.4822   -0.9418   22.8590 H      0  0  0         999    46
   11.0452    0.8774   22.3312 H      0  0  0         999    47
   10.2756    4.4207   22.5181 H      0  0  0         999    48
   11.3814    5.8765   22.1406 H      0  0  0         999    49
   12.9430    7.6969   21.6136 H      0  0  0         999    50
   15.2278    7.1818   20.8774 H      0  0  0         999    51
   15.9527    4.8419   20.6690 H      0  0  0         999    52
   14.3914    3.0213   21.2000 H      0  0  0         999    53
    8.0242    3.7356   23.2317 H      0  0  0         999    54
    6.4586    1.9158   23.7572 H      0  0  0         999    55
  1  2  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 37  1  0
  4  5  2  0
  4 38  1  0
  5  6  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  8 40  1  0
  8 41  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 42  1  0
 12 43  1  0
 13 18  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 44  1  0
 16 18  1  0
 16 17  1  0
 18 45  1  0
 19 20  1  0
 19 33  2  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 22 32  2  0
 22 23  1  0
 23 24  1  0
 23 48  1  0
 24 26  1  0
 24 25  2  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 49  1  0
 28 29  1  0
 28 50  1  0
 29 30  2  0
 29 51  1  0
 30 31  1  0
 30 52  1  0
 31 53  1  0
 32 33  1  0
 32 54  1  0
 33 55  1  0
M  END
>  <Name>  (453)
RUT-UNI-630c5802-15
 
>  <G-TOT>  (453)
-35.61
 
>  <RESIDUE_1>  (453)
HIS(41)A
 
>  <RESIDUE_2>  (453)
GLU(166)A
 
>  <RESIDUE_3>  (453)
GLN(189)A
 
>  <original SMILES>  (453)
Cc1ccncc1CC(=O)N(Cc1cc(F)co1)c1ccc(NC(=O)c2ccccc2)cc1
 
>  <ref_mols>  (453)
x0434_0,x0678_0
 
>  <ref_pdb>  (453)
x1093_0
 
$$$$
ANT-OPE-81f9835f-1
  THINK    52020    3D                        ANT-OPE-81F9835F-1(1)
 
 29 30                        999 V2000
    5.5454   -6.8876   21.4026 C      0  0  0         999     1
    6.6681   -5.8975   21.3845 C      0  0  0         999     2
    7.5130   -5.9580   20.5233 O      0  0  0           1   312
    6.7366   -4.9335   22.3342 N      0  0  0           1  1309
    7.8133   -3.9928   22.3078 C      0  0  0         999     5
    7.4251   -2.7802   21.4720 C      0  0  0         999     6
    8.5572   -1.8011   21.4490 C      0  0  0         999     7
    9.8835   -2.2567   21.5502 C      0  0  0         999     8
   10.9479   -1.3368   21.5292 C      0  0  0         999     9
   10.6869    0.0393   21.4070 C      0  0  0         999    10
    9.3594    0.4964   21.3056 C      0  0  0         999    11
    9.1443    1.8275   21.1903 N      0  0  0           1  1621
    7.8595    2.2342   21.0970 C      0  0  0         999    13
    6.7860    1.3093   21.1099 C      0  0  0         999    14
    6.9997   -0.0201   21.2281 N      0  0  0         999    15
    8.2863   -0.4273   21.3255 C      0  0  0         999    16
    4.8919   -6.6807   22.2371 H      0  0  0         999    17
    5.9482   -7.8848   21.5011 H      0  0  0         999    18
    4.9866   -6.8147   20.4813 H      0  0  0         999    19
    6.0600   -4.8818   23.0273 H      0  0  0         999    20
    8.6865   -4.4600   21.8769 H      0  0  0         999    21
    8.0372   -3.6762   23.3157 H      0  0  0         999    22
    7.2036   -3.0961   20.4632 H      0  0  0         999    23
    6.5525   -2.3113   21.9020 H      0  0  0         999    24
   10.0797   -3.2841   21.6415 H      0  0  0         999    25
   11.9380   -1.6783   21.6049 H      0  0  0         999    26
   11.4815    0.7255   21.3914 H      0  0  0         999    27
    7.6513    3.2599   21.0130 H      0  0  0         999    28
    5.8017    1.6650   21.0258 H      0  0  0         999    29
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 21  1  0
  5 22  1  0
  6  7  1  0
  6 23  1  0
  6 24  1  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  8 25  1  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 10 27  1  0
 11 16  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 28  1  0
 14 15  1  0
 14 29  1  0
 15 16  2  0
M  END
>  <Name>  (454)
ANT-OPE-81f9835f-1
 
>  <G-TOT>  (454)
-35.577
 
>  <RESIDUE_1>  (454)
HIS(41)A
 
>  <RESIDUE_2>  (454)
ASN(142)A
 
>  <RESIDUE_3>  (454)
GLU(166)A
 
>  <original SMILES>  (454)
CC(=O)NCCc1cccc2nccnc12
 
>  <ref_mols>  (454)
x0104_0
 
>  <ref_pdb>  (454)
x1093_0
 
$$$$
GAB-REV-df64cf17-3
  THINK    52020    3D                        GAB-REV-DF64CF17-3(53)
 
 37 39                        999 V2000
   10.8411    2.3526   21.8703 C      0  0  0         999     1
   10.2325    2.0985   23.2431 C      0  0  0         999     2
    9.4266    0.9177   23.2012 N      0  0  0         999     3
    8.7654    0.5463   21.9887 C      0  0  0         999     4
    8.9167    1.3330   20.8962 N      0  0  0           1  1621
    8.2915    0.9619   19.7552 C      0  0  0         999     6
    7.4936   -0.1960   19.6554 C      0  0  0         999     7
    6.8342   -0.5565   18.3607 C      0  0  0         999     8
    6.2837   -0.8574   17.2794 N      0  0  0           1  1344
    7.3272   -1.0068   20.7921 C      0  0  0         999    10
    7.9803   -0.6251   21.9751 C      0  0  0         999    11
    7.8518   -1.4058   23.1389 O      0  0  0         999    12
    7.0230   -2.4958   22.8142 C      0  0  0         999    13
    7.3816   -3.6797   23.6579 C      0  0  0         999    14
    6.7491   -3.8762   24.8981 C      0  0  0         999    15
    7.0856   -4.9877   25.6923 C      0  0  0         999    16
    8.0548   -5.9039   25.2466 C      0  0  0         999    17
    8.5245   -7.0272   25.8414 N      0  0  0           1   331
    9.4403   -7.5280   25.0104 N      0  0  0         999    19
    9.5906   -6.7710   23.8458 C      0  0  0         999    20
    8.7029   -5.7035   23.9769 C      0  0  0         999    21
    8.3512   -4.5967   23.2102 C      0  0  0         999    22
   11.4510    3.2435   21.8959 H      0  0  0         999    23
   10.0500    2.4806   21.1460 H      0  0  0         999    24
   11.4523    1.5081   21.5877 H      0  0  0         999    25
    9.6189    2.9415   23.5251 H      0  0  0         999    26
   11.0224    1.9695   23.9685 H      0  0  0         999    27
    9.3284    0.3687   23.9949 H      0  0  0         999    28
    8.4060    1.5656   18.9035 H      0  0  0         999    29
    6.7326   -1.8718   20.7571 H      0  0  0         999    30
    5.9920   -2.2275   22.9929 H      0  0  0         999    31
    7.1526   -2.7465   21.7716 H      0  0  0         999    32
    6.0250   -3.1927   25.2322 H      0  0  0         999    33
    6.6126   -5.1334   26.6184 H      0  0  0         999    34
    8.2506   -7.3927   26.6971 H      0  0  0         999    35
   10.2365   -6.9647   23.0407 H      0  0  0         999    36
    8.8174   -4.4431   22.2820 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 31  1  0
 13 32  1  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 33  1  0
 16 17  2  0
 16 34  1  0
 17 21  1  0
 17 18  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 20 21  1  0
 20 36  1  0
 21 22  2  0
 22 37  1  0
M  END
>  <Name>  (455)
GAB-REV-df64cf17-3
 
>  <G-TOT>  (455)
-35.52
 
>  <RESIDUE_1>  (455)
CYS(44)A
 
>  <RESIDUE_2>  (455)
SER(144)A
 
>  <RESIDUE_3>  (455)
GLU(166)A
 
>  <original SMILES>  (455)
CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1
 
>  <ref_mols>  (455)
x0305_0
 
>  <ref_pdb>  (455)
x1093_0
 
$$$$
LON-WEI-120e5cf5-4
  THINK    52020    3D                        LON-WEI-120E5CF5-4(29)
 
 46 48                        999 V2000
    8.0358    3.1092   21.6788 O      0  0  0         999  1823
    9.0251    3.4196   22.2986 C      0  0  0         999     2
    9.7395    2.4722   22.9533 N      0  0  0           1  1624
    9.3223    1.1051   22.9103 C      0  0  0         999     4
    8.1743    0.7425   22.1838 C      0  0  0         999     5
    7.7628   -0.6024   22.1420 C      0  0  0         999     6
    8.4990   -1.5854   22.8265 C      0  0  0         999     7
    8.0793   -2.9518   22.7824 N      0  0  0         999     8
    8.7719   -4.1480   23.4681 C      0  0  0         999     9
    7.8039   -5.3490   23.4155 C      0  0  0         999    10
    6.5589   -4.9087   22.6158 N      0  0  0           1  1309
    6.8484   -3.5091   22.0392 C      0  0  0         999    12
    6.2261   -2.9516   21.1666 O      0  0  0           1  1335
    9.6485   -1.2233   23.5541 C      0  0  0         999    14
   10.0606    0.1215   23.5951 C      0  0  0         999    15
    9.4626    4.8505   22.3431 C      0  2  0         999    16
    8.2251    5.7603   22.2326 C      0  0  0         999    17
    8.4877    7.2299   22.6184 C      0  0  0         999    18
    9.2213    7.3301   23.8873 N      0  0  0         999    19
    8.7625    8.0686   24.9266 C      0  0  0         999    20
    7.7245    8.6782   24.8232 O      0  0  0         999  1628
    9.5421    8.1291   26.2033 C      0  0  0         999    22
   10.4495    6.6101   26.4246 Cl     0  0  0         999    23
   10.4817    6.5814   23.9605 C      0  0  0         999    24
   10.2660    5.0904   23.6317 C      0  0  0         999    25
   10.5340    2.7216   23.4509 H      0  0  0         999    26
    7.6238    1.4758   21.6721 H      0  0  0         999    27
    6.9054   -0.8721   21.5991 H      0  0  0         999    28
    8.9848   -3.9005   24.4978 H      0  0  0         999    29
    9.6883   -4.3899   22.9501 H      0  0  0         999    30
    8.2822   -6.1771   22.9133 H      0  0  0         999    31
    7.5179   -5.6382   24.4162 H      0  0  0         999    32
    5.7430   -5.4198   22.4975 H      0  0  0         999    33
   10.1985   -1.9568   24.0662 H      0  0  0         999    34
   10.9188    0.3911   24.1367 H      0  0  0         999    35
   10.1057    5.0404   21.4964 H      0  0  0         999    36
    7.8512    5.7240   21.2200 H      0  0  0         999    37
    7.4605    5.3709   22.8887 H      0  0  0         999    38
    7.5443    7.7477   22.7109 H      0  0  0         999    39
    9.0699    7.6986   21.8385 H      0  0  0         999    40
   10.2340    8.9574   26.1622 H      0  0  0         999    41
    8.8643    8.2673   27.0327 H      0  0  0         999    42
   10.8920    6.6710   24.9557 H      0  0  0         999    43
   11.1815    7.0002   23.2523 H      0  0  0         999    44
   11.2276    4.6067   23.5423 H      0  0  0         999    45
    9.7326    4.6356   24.4534 H      0  0  0         999    46
  1  2  2  0
  2 16  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 15  2  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  6 28  1  0
  7 14  2  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
  9 29  1  0
  9 30  1  0
 10 11  1  0
 10 31  1  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 12 13  2  0
 14 15  1  0
 14 34  1  0
 15 35  1  0
 16 17  1  0
 16 25  1  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 18 40  1  0
 19 20  1  0
 19 24  1  0
 20 22  1  0
 20 21  2  0
 22 23  1  0
 22 41  1  0
 22 42  1  0
 24 25  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
M  END
>  <Name>  (456)
LON-WEI-120e5cf5-4
 
>  <G-TOT>  (456)
-35.504
 
>  <RESIDUE_1>  (456)
ASN(142)A
 
>  <RESIDUE_2>  (456)
GLY(143)A
 
>  <RESIDUE_3>  (456)
GLU(166)A
 
>  <original SMILES>  (456)
O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1
 
>  <ref_mols>  (456)
x0072_0
 
>  <ref_pdb>  (456)
x1093_0
 
$$$$
LON-WEI-adc59df6-58
  THINK    52020    3D                        LON-WEI-ADC59DF6-58(2)
 
 64 65                        999 V2000
    5.6892   -1.0922   18.6041 C      0  0  0         999     1
    6.0631   -0.7802   19.8493 C      0  0  0         999     2
    6.3177   -1.8642   20.8500 C      0  0  0         999     3
    6.1870   -3.0223   20.5323 O      0  0  0           1  1335
    6.6949   -1.5462   22.1120 N      0  0  0         999     5
    6.9364   -2.5815   23.0683 C      0  0  0         999     6
    6.7815   -3.9296   22.7002 C      0  0  0         999     7
    7.0182   -4.9486   23.6411 C      0  0  0         999     8
    7.4101   -4.6202   24.9507 C      0  0  0         999     9
    7.6618   -5.7047   25.9515 C      0  0  0         999    10
    8.0702   -5.0885   27.2830 C      0  0  0         999    11
    6.3912   -6.5226   26.1414 C      0  0  0         999    12
    8.7778   -6.6105   25.4481 C      0  0  0         999    13
    7.5654   -3.2709   25.3202 C      0  0  0         999    14
    7.3297   -2.2519   24.3791 C      0  0  0         999    15
    6.8513   -0.1753   22.4875 C      0  1  0         999    16
    8.2588    0.2615   22.2247 C      0  0  0         999    17
    8.5434    0.7361   21.1510 O      0  0  0           1  1621
    9.2062    0.1254   23.1838 N      0  0  0         999  1309
   10.5491    0.5445   22.9269 C      0  0  0         999    20
   11.4105    0.2858   24.1559 C      0  0  0         999    21
   11.1058   -0.2383   21.7451 C      0  0  0         999    22
   10.5628    2.0323   22.6019 C      0  0  0         999    23
    6.5469   -0.0214   23.9452 C      0  0  0         999    24
    7.1778    0.9834   24.7066 C      0  0  0         999    25
    6.9472    1.1644   26.0274 N      0  0  0           1  1823
    6.0693    0.3339   26.6393 C      0  0  0         999    27
    5.3916   -0.6923   25.9496 C      0  0  0         999    28
    4.4858   -1.5257   26.6311 O      0  0  0         999  1621
    4.4576   -1.0953   27.9703 C      0  0  0         999    30
    5.6273   -0.8765   24.5775 C      0  0  0         999    31
    5.5109   -0.3311   17.9032 H      0  0  0         999    32
    5.5740   -2.0985   18.3272 H      0  0  0         999    33
    6.1783    0.2260   20.1262 H      0  0  0         999    34
    6.4890   -4.1760   21.7224 H      0  0  0         999    35
    6.9021   -5.9549   23.3649 H      0  0  0         999    36
    8.2533   -5.8665   28.0094 H      0  0  0         999    37
    7.2781   -4.4461   27.6383 H      0  0  0         999    38
    8.9698   -4.5063   27.1474 H      0  0  0         999    39
    6.5620   -7.3085   26.8621 H      0  0  0         999    40
    5.5999   -5.8782   26.4950 H      0  0  0         999    41
    6.1020   -6.9595   25.1970 H      0  0  0         999    42
    8.9666   -7.3967   26.1641 H      0  0  0         999    43
    9.6769   -6.0283   25.3101 H      0  0  0         999    44
    8.4860   -7.0479   24.5047 H      0  0  0         999    45
    7.8573   -3.0246   26.2984 H      0  0  0         999    46
    7.4471   -1.2455   24.6545 H      0  0  0         999    47
    6.1716    0.4353   21.9116 H      0  0  0         999    48
    8.9735   -0.2562   24.0448 H      0  0  0         999    49
   11.0241    0.8367   25.0005 H      0  0  0         999    50
   12.4239    0.6014   23.9557 H      0  0  0         999    51
   11.4026   -0.7701   24.3830 H      0  0  0         999    52
   10.5016   -0.0616   20.8674 H      0  0  0         999    53
   12.1198    0.0787   21.5513 H      0  0  0         999    54
   11.0986   -1.2927   21.9785 H      0  0  0         999    55
    9.9541    2.2257   21.7309 H      0  0  0         999    56
   11.5774    2.3469   22.4064 H      0  0  0         999    57
   10.1717    2.5862   23.4424 H      0  0  0         999    58
    7.8589    1.6218   24.2259 H      0  0  0         999    59
    5.8865    0.4591   27.6658 H      0  0  0         999    60
    3.7729   -1.7063   28.5398 H      0  0  0         999    61
    5.4477   -1.1771   28.3938 H      0  0  0         999    62
    4.1355   -0.0651   28.0089 H      0  0  0         999    63
    5.1318   -1.6301   24.0400 H      0  0  0         999    64
  1  2  2  0
  1 32  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
  9 14  2  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 43  1  0
 13 44  1  0
 13 45  1  0
 14 15  1  0
 14 46  1  0
 15 47  1  0
 16 17  1  0
 16 24  1  0
 16 48  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 49  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 25  1  0
 24 31  2  0
 25 26  2  0
 25 59  1  0
 26 27  1  0
 27 28  2  0
 27 60  1  0
 28 31  1  0
 28 29  1  0
 29 30  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
M  END
>  <Name>  (457)
LON-WEI-adc59df6-58
 
>  <G-TOT>  (457)
-35.484
 
>  <RESIDUE_1>  (457)
GLY(143)A
 
>  <RESIDUE_2>  (457)
GLU(166)A
 
>  <RESIDUE_3>  (457)
GLN(189)A
 
>  <original SMILES>  (457)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1
 
>  <ref_mols>  (457)
x0072_0
 
>  <ref_pdb>  (457)
x1093_0
 
$$$$
WAR-XCH-b6889685-33
  THINK    52020    3D                        WAR-XCH-B6889685-33(3)
 
 41 43                        999 V2000
    6.2712   -5.9197   22.6807 N      0  0  0           1  1309
    6.5753   -5.0450   21.3235 S      0  0  0         999     2
    7.7516   -5.5560   20.6910 O      0  0  0           1   312
    5.4642   -5.1372   20.4280 O      0  0  0         999     4
    6.8533   -3.3112   21.7830 C      0  0  0         999     5
    6.5180   -2.2830   20.8847 C      0  0  0         999     6
    6.7337   -0.9388   21.2401 C      0  0  0         999     7
    7.2850   -0.6220   22.4940 C      0  0  0         999     8
    7.5043    0.7443   22.8547 N      0  0  0         999     9
    8.0688    1.1263   24.1544 C      0  0  0         999    10
    9.3217    2.0086   23.9821 C      0  0  0         999    11
    9.1232    3.1825   23.0099 C      0  0  0         999    12
   10.3995    3.7328   22.6733 N      0  0  0           1  1624
   11.5527    2.8873   22.6754 C      0  0  0         999    14
   13.1028    3.4105   22.2977 S      0  0  0         999    15
   13.7872    1.8948   22.5314 C      0  0  0         999    16
   12.8497    0.9603   22.9015 C      0  0  0         999    17
   11.5250    1.5480   22.9870 C      0  0  0         999    18
    8.3947    2.7711   21.7174 C      0  0  0         999    19
    7.1783    1.8515   21.9458 C      0  0  0         999    20
    7.6211   -1.6508   23.3941 C      0  0  0         999    21
    7.4044   -2.9949   23.0391 C      0  0  0         999    22
    6.1159   -6.8783   22.4420 H      0  0  0         999    23
    7.0540   -5.8546   23.2994 H      0  0  0         999    24
    6.1062   -2.5183   19.9479 H      0  0  0         999    25
    6.4829   -0.1718   20.5683 H      0  0  0         999    26
    8.3336    0.2349   24.7036 H      0  0  0         999    27
    7.3256    1.6759   24.7129 H      0  0  0         999    28
    9.6151    2.3958   24.9467 H      0  0  0         999    29
   10.1234    1.3896   23.6071 H      0  0  0         999    30
    8.5401    3.9446   23.5056 H      0  0  0         999    31
   10.4822    4.6720   22.4453 H      0  0  0         999    32
   14.8090    1.6860   22.4094 H      0  0  0         999    33
   13.0640   -0.0488   23.0973 H      0  0  0         999    34
   10.6578    1.0190   23.2525 H      0  0  0         999    35
    8.0702    3.6608   21.1982 H      0  0  0         999    36
    9.0979    2.2493   21.0854 H      0  0  0         999    37
    6.8530    1.4495   20.9977 H      0  0  0         999    38
    6.3751    2.4323   22.3746 H      0  0  0         999    39
    8.0336   -1.4151   24.3305 H      0  0  0         999    40
    7.6538   -3.7621   23.7111 H      0  0  0         999    41
  1  2  1  0
  1 23  1  0
  1 24  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 22  2  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  7 26  1  0
  8 21  2  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 27  1  0
 10 28  1  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 19  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 18  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 33  1  0
 17 18  1  0
 17 34  1  0
 18 35  1  0
 19 20  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 22 41  1  0
M  END
>  <Name>  (458)
WAR-XCH-b6889685-33
 
>  <G-TOT>  (458)
-35.437
 
>  <RESIDUE_1>  (458)
HIS(41)A
 
>  <RESIDUE_2>  (458)
ASN(142)A
 
>  <RESIDUE_3>  (458)
GLU(166)A
 
>  <original SMILES>  (458)
NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1
 
>  <ref_mols>  (458)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (458)
x1093_0
 
$$$$
MED-COV-4280ac29-22
  THINK    52020    3D                        MED-COV-4280AC29-22(7)
 
 49 50                        999 V2000
    8.1298   -5.9536   24.1899 C      0  0  0         999     1
    8.0391   -6.4468   22.9501 C      0  0  0         999     2
    7.4179   -5.6276   21.8613 C      0  0  0         999     3
    7.3389   -6.0718   20.7408 O      0  0  0           1   312
    6.9442   -4.3875   22.1335 N      0  0  0           1  1309
    6.3527   -3.6138   21.0856 C      0  0  0         999     6
    6.5753   -2.1572   21.3485 C      0  0  0         999     7
    5.7734   -1.3430   20.9561 O      0  0  0         999  1335
    7.6770   -1.7525   22.0271 N      0  0  0         999     9
    7.8834   -0.3582   22.2669 C      0  0  0         999    10
    8.6798    0.2549   21.1222 C      0  0  0         999    11
    8.8757    1.6724   21.3583 N      0  0  0           1  1621
    7.5202    2.3623   21.4483 C      0  0  0         999    13
    7.7099    3.8463   21.7325 C      0  0  0         999    14
    8.4500    4.0340   23.0513 O      0  0  0         999  1628
    9.8169    3.3651   22.9816 C      0  0  0         999    16
    9.6550    1.8748   22.7137 C      0  0  0         999    17
    8.6268   -2.7130   22.4994 C      0  0  0         999    18
    9.9887   -2.0922   22.5452 C      0  0  0         999    19
   10.8345   -2.1681   21.4235 C      0  0  0         999    20
   12.1152   -1.5861   21.4661 C      0  0  0         999    21
   12.5515   -0.9273   22.6297 C      0  0  0         999    22
   11.7055   -0.8509   23.7533 C      0  0  0         999    23
   10.4244   -1.4322   23.7105 C      0  0  0         999    24
    9.3523   -1.3330   25.1327 Cl     0  0  0         999    25
    8.5652   -6.5283   24.9540 H      0  0  0         999    26
    7.7649   -4.9912   24.3997 H      0  0  0         999    27
    8.4038   -7.4095   22.7407 H      0  0  0         999    28
    7.0061   -4.0272   23.0324 H      0  0  0         999    29
    6.8063   -3.8812   20.1420 H      0  0  0         999    30
    5.2918   -3.8138   21.0445 H      0  0  0         999    31
    6.9261    0.1375   22.3441 H      0  0  0         999    32
    8.4280   -0.2311   23.1915 H      0  0  0         999    33
    8.1401    0.1176   20.1962 H      0  0  0         999    34
    9.6416   -0.2332   21.0524 H      0  0  0         999    35
    6.9930    2.2415   20.5130 H      0  0  0         999    36
    6.9431    1.9163   22.2461 H      0  0  0         999    37
    6.7437    4.3259   21.7924 H      0  0  0         999    38
    8.2832    4.2936   20.9329 H      0  0  0         999    39
   10.3337    3.5062   23.9204 H      0  0  0         999    40
   10.3942    3.8113   22.1847 H      0  0  0         999    41
   10.6300    1.4146   22.6408 H      0  0  0         999    42
    9.0998    1.4204   23.5225 H      0  0  0         999    43
    8.3470   -3.0373   23.4911 H      0  0  0         999    44
    8.6409   -3.5630   21.8329 H      0  0  0         999    45
   10.5101   -2.6599   20.5536 H      0  0  0         999    46
   12.7460   -1.6430   20.6274 H      0  0  0         999    47
   13.5071   -0.4929   22.6614 H      0  0  0         999    48
   12.0308   -0.3598   24.6236 H      0  0  0         999    49
  1  2  2  0
  1 26  1  0
  1 27  1  0
  2  3  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 30  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 16 17  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 18 45  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 22 23  2  0
 22 48  1  0
 23 24  1  0
 23 49  1  0
 24 25  1  0
M  END
>  <Name>  (459)
MED-COV-4280ac29-22
 
>  <G-TOT>  (459)
-35.399
 
>  <RESIDUE_1>  (459)
HIS(41)A
 
>  <RESIDUE_2>  (459)
ASN(142)A
 
>  <RESIDUE_3>  (459)
GLU(166)A
 
>  <original SMILES>  (459)
C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl
 
>  <ref_mols>  (459)
x0072_0
 
>  <ref_pdb>  (459)
x1093_0
 
$$$$
SIM-DEM-5935bd74-8
  THINK    52020    3D                        SIM-DEM-5935BD74-8(12)
 
 36 37                        999 V2000
    8.0601   -7.1335   22.4169 C      0  0  0         999     1
    7.4294   -6.0818   21.5583 C      0  0  0         999     2
    7.3857   -6.2268   20.3598 O      0  0  0           1   312
    6.9078   -4.9672   22.1254 N      0  0  0           1  1309
    6.3077   -3.9688   21.2960 C      0  0  0         999     5
    6.4645   -2.5961   21.9370 C      0  0  0         999     6
    7.8565   -2.3127   22.1008 N      0  0  0         999     7
    8.8938   -3.2755   22.3254 C      0  0  0         999     8
   10.0678   -2.6832   22.6518 C      0  0  0         999     9
    9.9519   -1.1818   22.5418 C      0  2  0         999    10
   10.8185    0.0484   22.5099 C      0  0  0         999    11
   10.3343    1.2961   22.3191 C      0  0  0         999    12
   11.4612    2.7174   22.3842 S      0  0  0         999    13
   10.6369    4.0350   22.9174 N      0  0  0           1  1624
   12.5247    2.4301   23.2961 O      0  0  0         999    15
   11.9946    2.9732   21.0823 O      0  0  0         999    16
    8.9111    1.5113   22.0606 C      0  0  0         999    17
    8.0575    0.4667   21.9546 C      0  0  0         999    18
    8.4928   -0.9699   22.0710 C      0  1  0         999    19
    8.0085   -6.8353   23.4536 H      0  0  0         999    20
    9.0941   -7.2578   22.1306 H      0  0  0         999    21
    7.5354   -8.0682   22.2847 H      0  0  0         999    22
    6.9412   -4.8474   23.0875 H      0  0  0         999    23
    6.7890   -3.9697   20.3291 H      0  0  0         999    24
    5.2575   -4.1889   21.1734 H      0  0  0         999    25
    5.9810   -2.5931   22.9028 H      0  0  0         999    26
    6.0139   -1.8465   21.3035 H      0  0  0         999    27
    8.7603   -4.3141   22.2466 H      0  0  0         999    28
   10.9370   -3.1966   22.9409 H      0  0  0         999    29
    9.7023   -1.0588   23.5855 H      0  0  0         999    30
   11.8534   -0.0687   22.6428 H      0  0  0         999    31
   11.2468    4.8265   22.9581 H      0  0  0         999    32
   10.2714    3.8506   23.8297 H      0  0  0         999    33
    8.5465    2.4904   21.9557 H      0  0  0         999    34
    7.0414    0.6680   21.7826 H      0  0  0         999    35
    8.7512   -1.0441   21.0250 H      0  0  0         999    36
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 19  1  0
  8  9  2  0
  8 28  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 19  1  0
 10 30  1  0
 11 12  2  0
 11 31  1  0
 12 17  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 14 32  1  0
 14 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 36  1  0
M  END
>  <Name>  (460)
SIM-DEM-5935bd74-8
 
>  <G-TOT>  (460)
-35.389
 
>  <RESIDUE_1>  (460)
HIS(41)A
 
>  <RESIDUE_2>  (460)
ASN(142)A
 
>  <RESIDUE_3>  (460)
GLU(166)A
 
>  <original SMILES>  (460)
CC(=O)NCCN1C=CC2C=C(S(N)(=O)=O)C=CC21
 
>  <ref_mols>  (460)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (460)
x1093_0
 
$$$$
MUS-SCH-c2f96c06-13
  THINK    52020    3D                        MUS-SCH-C2F96C06-13(1)
 
 32 34                        999 V2000
    5.4970   -3.9522   20.4413 O      0  0  0           1  1335
    5.7151   -2.6580   20.9485 C      0  0  0         999     2
    6.0827   -1.7354   19.8285 C      0  0  0         999     3
    5.5982   -1.9486   18.5260 C      0  0  0         999     4
    5.9624   -1.0449   17.5072 C      0  0  0         999     5
    6.7668    0.0222   17.7184 N      0  0  0           1  1344
    7.2424    0.2220   18.9709 C      0  0  0         999     7
    6.9218   -0.6308   20.0470 C      0  0  0         999     8
    7.4720   -0.3606   21.4130 C      0  0  0         999     9
    7.2532   -1.1032   22.5801 N      0  0  0         999    10
    7.9584   -0.4928   23.6193 C      0  0  0         999    11
    8.6019    0.5890   23.1549 N      0  0  0         999    12
    8.3120    0.6842   21.7958 C      0  0  0         999    13
    8.8267    1.7514   20.8807 C      0  0  0         999    14
    9.0379    3.0108   21.6620 C      0  0  0         999    15
   10.2022    3.4131   22.3283 N      0  0  0           1  1624
    9.9536    4.6514   22.9235 C      0  0  0         999    17
    8.6954    5.0358   22.6596 N      0  0  0         999    18
    8.1175    4.0345   21.8823 C      0  0  0         999    19
    5.2643   -4.5170   21.1818 H      0  0  0         999    20
    4.8130   -2.3028   21.4247 H      0  0  0         999    21
    6.5171   -2.6849   21.6712 H      0  0  0         999    22
    4.9753   -2.7673   18.3155 H      0  0  0         999    23
    5.5917   -1.2077   16.5383 H      0  0  0         999    24
    7.8734    1.0426   19.1470 H      0  0  0         999    25
    6.7076   -1.9018   22.6536 H      0  0  0         999    26
    7.9814   -0.8296   24.6136 H      0  0  0         999    27
    9.7652    1.4338   20.4504 H      0  0  0         999    28
    8.1096    1.9298   20.0931 H      0  0  0         999    29
   11.0354    2.9180   22.3692 H      0  0  0         999    30
   10.6465    5.1991   23.4915 H      0  0  0         999    31
    7.1335    4.0486   21.5165 H      0  0  0         999    32
  1  2  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  2 22  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 23  1  0
  5  6  2  0
  5 24  1  0
  6  7  1  0
  7  8  2  0
  7 25  1  0
  8  9  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 10 26  1  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 28  1  0
 14 29  1  0
 15 19  2  0
 15 16  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 19 32  1  0
M  END
>  <Name>  (461)
MUS-SCH-c2f96c06-13
 
>  <G-TOT>  (461)
-35.358
 
>  <RESIDUE_1>  (461)
GLY(143)A
 
>  <RESIDUE_2>  (461)
SER(144)A
 
>  <RESIDUE_3>  (461)
GLU(166)A
 
>  <original SMILES>  (461)
OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1
 
>  <ref_mols>  (461)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (461)
x1093_0
 
$$$$
WAR-XCH-b72a1bbc-46
  THINK    52020    3D                        WAR-XCH-B72A1BBC-46(24)
 
 47 49                        999 V2000
    6.6002   -5.2488   23.1540 N      0  0  0           1  1309
    7.0592   -4.4234   21.8097 S      0  0  0         999     2
    7.4719   -5.3550   20.8063 O      0  0  0         999   312
    5.9654   -3.6406   21.3242 O      0  0  0           1  1335
    8.4550   -3.3399   22.2246 C      0  0  0         999     5
    9.4089   -3.0149   21.2441 C      0  0  0         999     6
   10.4913   -2.1754   21.5654 C      0  0  0         999     7
   10.6208   -1.6605   22.8671 C      0  0  0         999     8
   11.7214   -0.8075   23.1932 N      0  0  0         999     9
   12.7336   -0.4277   22.2009 C      0  0  0         999    10
   12.8655    1.1051   22.0954 C      0  0  0         999    11
   13.0173    1.8083   23.4538 C      0  0  0         999    12
   12.7940    3.3034   23.2692 C      0  0  0         999    13
   11.4834    3.5418   22.7490 N      0  0  0           1  1822
   10.8035    4.7555   23.0794 C      0  0  0         999    15
   11.4334    5.7157   23.8906 C      0  0  0         999    16
   10.7651    6.9099   24.2172 C      0  0  0         999    17
    9.4663    7.1449   23.7327 C      0  0  0         999    18
    8.8348    6.1842   22.9204 C      0  0  0         999    19
    7.1872    6.4803   22.3064 Cl     0  0  0         999    20
    9.5035    4.9904   22.5930 C      0  0  0         999    21
   12.0340    1.2787   24.5137 C      0  0  0         999    22
   11.9070   -0.2578   24.5428 C      0  0  0         999    23
    9.6663   -1.9854   23.8495 C      0  0  0         999    24
    8.5832   -2.8240   23.5280 C      0  0  0         999    25
    5.8308   -5.8507   22.9396 H      0  0  0         999    26
    7.3682   -5.7975   23.4846 H      0  0  0         999    27
    9.3132   -3.3988   20.2716 H      0  0  0         999    28
   11.2030   -1.9334   20.8322 H      0  0  0         999    29
   12.4559   -0.8285   21.2373 H      0  0  0         999    30
   13.6865   -0.8434   22.4935 H      0  0  0         999    31
   13.7191    1.3435   21.4781 H      0  0  0         999    32
   11.9795    1.4891   21.6119 H      0  0  0         999    33
   14.0247    1.6526   23.8110 H      0  0  0         999    34
   12.8971    3.8013   24.2221 H      0  0  0         999    35
   13.5289    3.6930   22.5803 H      0  0  0         999    36
   11.0585    2.8844   22.1760 H      0  0  0         999    37
   12.4034    5.5413   24.2530 H      0  0  0         999    38
   11.2366    7.6262   24.8229 H      0  0  0         999    39
    8.9678    8.0363   23.9766 H      0  0  0         999    40
    9.0328    4.2746   21.9859 H      0  0  0         999    41
   12.3475    1.6241   25.4878 H      0  0  0         999    42
   11.0588    1.6939   24.3065 H      0  0  0         999    43
   11.0636   -0.5334   25.1585 H      0  0  0         999    44
   12.8058   -0.6759   24.9713 H      0  0  0         999    45
    9.7627   -1.6018   24.8222 H      0  0  0         999    46
    7.8706   -3.0650   24.2604 H      0  0  0         999    47
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8 24  2  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 22  1  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 15 21  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 21  1  0
 19 20  1  0
 21 41  1  0
 22 23  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 25 47  1  0
M  END
>  <Name>  (462)
WAR-XCH-b72a1bbc-46
 
>  <G-TOT>  (462)
-35.307
 
>  <RESIDUE_1>  (462)
ASN(142)A
 
>  <RESIDUE_2>  (462)
GLY(143)A
 
>  <RESIDUE_3>  (462)
GLN(189)A
 
>  <original SMILES>  (462)
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1
 
>  <ref_mols>  (462)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (462)
x1093_0
 
$$$$
CHR-SOS-54d5cf3e-7
  THINK    52020    3D                        CHR-SOS-54D5CF3E-7(1)
 
 43 45                        999 V2000
    6.5851    0.6434   25.0355 O      0  0  0           1  1823
    5.9391    0.8867   24.0441 C      0  0  0         999     2
    6.5673    1.2278   22.8930 N      0  0  0         999     3
    7.9949    1.2999   22.8518 C      0  0  0         999     4
    8.7507    1.0182   24.0014 C      0  0  0         999     5
   10.1507    1.1102   23.9097 C      0  0  0         999     6
   10.7307    1.4659   22.6750 C      0  0  0         999     7
   10.0031    1.7326   21.5660 N      0  0  0           1  1621
    8.6538    1.6544   21.6567 C      0  0  0         999     9
    4.4446    0.8112   24.0873 C      0  0  0         999    10
    3.8526    1.8015   23.0931 C      0  0  0         999    11
    4.3258    1.4693   21.7123 C      0  0  0         999    12
    4.7089    1.2003   20.5943 C      0  0  0         999    13
    5.1821    0.8681   19.2134 C      0  0  0         999    14
    5.3106   -0.4025   18.6466 N      0  0  0         999    15
    5.7749   -0.3690   17.3965 N      0  0  0           1  1344
    5.9497    0.9407   17.0974 C      0  0  0         999    17
    5.5872    1.7617   18.2226 C      0  0  0         999    18
    2.3325    1.7229   23.1442 C      0  0  0         999    19
    1.7261    2.7344   22.1805 C      0  0  0         999    20
    2.1613    4.1431   22.5620 C      0  0  0         999    21
    3.6791    4.2532   22.5035 C      0  0  0         999    22
    4.3109    3.2614   23.4713 C      0  0  0         999    23
    6.0486    1.4231   22.0970 H      0  0  0         999    24
    8.2844    0.7470   24.9022 H      0  0  0         999    25
   10.7542    0.9171   24.7469 H      0  0  0         999    26
   11.7771    1.5268   22.6131 H      0  0  0         999    27
    8.0769    1.8658   20.8051 H      0  0  0         999    28
    4.1285   -0.1887   23.8290 H      0  0  0         999    29
    4.1008    1.0514   25.0825 H      0  0  0         999    30
    5.0859   -1.2228   19.1131 H      0  0  0         999    31
    6.2995    1.3047   16.1767 H      0  0  0         999    32
    5.6206    2.8094   18.2841 H      0  0  0         999    33
    2.0157    0.7287   22.8658 H      0  0  0         999    34
    1.9962    1.9382   24.1477 H      0  0  0         999    35
    0.6489    2.6685   22.2232 H      0  0  0         999    36
    2.0587    2.5164   21.1764 H      0  0  0         999    37
    1.7241    4.8517   21.8742 H      0  0  0         999    38
    1.8247    4.3628   23.5645 H      0  0  0         999    39
    3.9761    5.2558   22.7734 H      0  0  0         999    40
    4.0153    4.0380   21.4999 H      0  0  0         999    41
    5.3867    3.3291   23.4035 H      0  0  0         999    42
    3.9969    3.4895   24.4792 H      0  0  0         999    43
  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  1  0
 10 29  1  0
 10 30  1  0
 11 12  1  0
 11 19  1  0
 11 23  1  0
 12 13  3  0
 13 14  1  0
 14 18  2  0
 14 15  1  0
 15 16  1  0
 15 31  1  0
 16 17  2  0
 17 18  1  0
 17 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END
>  <Name>  (463)
CHR-SOS-54d5cf3e-7
 
>  <G-TOT>  (463)
-35.267
 
>  <RESIDUE_1>  (463)
SER(144)A
 
>  <RESIDUE_2>  (463)
GLU(166)A
 
>  <RESIDUE_3>  (463)
GLN(189)A
 
>  <original SMILES>  (463)
O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (463)
x0678_0,x0946_0
 
>  <ref_pdb>  (463)
x1093_0
 
$$$$
JOH-MSK-a63bdd1d-5
  THINK    52020    3D                        JOH-MSK-A63BDD1D-5(42)
 
 34 35                        999 V2000
    5.3742    2.2904   16.5286 C      0  0  0         999     1
    5.7138    1.1879   17.4827 C      0  0  0         999     2
    5.4466    1.3002   18.6554 O      0  0  0         999  1621
    6.3203    0.0637   17.0308 N      0  0  0           1  1344
    6.6401   -0.9835   17.9505 C      0  0  0         999     5
    5.6396   -0.9916   19.0990 C      0  0  0         999     6
    5.9878   -2.0990   20.0441 C      0  0  0         999     7
    5.5196   -3.4107   19.9782 C      0  0  0         999     8
    6.0852   -4.1081   21.0486 N      0  0  0           1  1309
    6.9110   -3.2536   21.7840 C      0  0  0         999    10
    7.7025   -3.4509   22.9291 C      0  0  0         999    11
    8.4451   -2.3826   23.4652 C      0  0  0         999    12
    8.3964   -1.1163   22.8564 C      0  0  0         999    13
    9.1389   -0.0482   23.3925 O      0  0  0         999    14
    8.8565    1.2286   22.4705 S      0  0  0         999    15
    7.7255    1.9418   22.9769 O      0  0  0         999  1823
    8.5750    0.7903   21.1386 O      0  0  0           1  1621
   10.1394    2.1847   22.4644 O      0  0  0         999  1621
    7.6039   -0.9178   21.7097 C      0  0  0         999    19
    6.8623   -1.9864   21.1733 C      0  0  0         999    20
    5.6846    2.0163   15.5312 H      0  0  0         999    21
    4.3074    2.4578   16.5391 H      0  0  0         999    22
    5.8833    3.1946   16.8282 H      0  0  0         999    23
    6.5365   -0.0301   16.0897 H      0  0  0         999    24
    6.6045   -1.9336   17.4381 H      0  0  0         999    25
    7.6341   -0.8252   18.3423 H      0  0  0         999    26
    4.6455   -1.1515   18.7084 H      0  0  0         999    27
    5.6771   -0.0458   19.6190 H      0  0  0         999    28
    4.8635   -3.8018   19.2578 H      0  0  0         999    29
    5.9284   -5.0436   21.2505 H      0  0  0         999    30
    7.7397   -4.3960   23.3847 H      0  0  0         999    31
    9.0358   -2.5311   24.3202 H      0  0  0         999    32
    9.9359    2.9371   21.9040 H      0  0  0         999    33
    7.5664    0.0278   21.2549 H      0  0  0         999    34
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  2  0
  7 20  1  0
  8  9  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 10 20  2  0
 11 12  2  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 19  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
M  END
>  <Name>  (464)
JOH-MSK-a63bdd1d-5
 
>  <G-TOT>  (464)
-35.264
 
>  <RESIDUE_1>  (464)
ASN(142)A
 
>  <RESIDUE_2>  (464)
SER(144)A
 
>  <RESIDUE_3>  (464)
GLU(166)A
 
>  <original SMILES>  (464)
CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12
 
>  <ref_mols>  (464)
x0104_0
 
>  <ref_pdb>  (464)
x1093_0
 
$$$$
LON-WEI-adc59df6-95
  THINK    52020    3D                        LON-WEI-ADC59DF6-95(32)
 
 57 59                        999 V2000
    5.6906   -0.9105   18.8096 C      0  0  0         999     1
    6.0807   -0.5206   20.0275 C      0  0  0         999     2
    6.4051   -1.5407   21.0739 C      0  0  0         999     3
    6.2994   -2.7177   20.8232 O      0  0  0           1  1335
    6.8172   -1.1440   22.3022 N      0  0  0         999     5
    7.1170   -2.1184   23.3051 C      0  0  0         999     6
    6.9751   -3.4877   23.0202 C      0  0  0         999     7
    7.2691   -4.4467   24.0069 C      0  0  0         999     8
    7.7051   -4.0370   25.2792 C      0  0  0         999     9
    8.0038   -5.0119   26.2817 N      0  0  0         999    10
    7.9719   -6.5003   26.3243 C      0  0  0         999    11
    8.3374   -6.4765   27.8315 C      0  0  0         999    12
    8.4681   -4.9372   27.6911 C      0  0  0         999    13
    7.8474   -2.6660   25.5654 C      0  0  0         999    14
    7.5544   -1.7071   24.5783 C      0  0  0         999    15
    6.9523    0.2491   22.5957 C      0  1  0         999    16
    8.3452    0.6976   22.2797 C      0  0  0         999    17
    8.5965    1.1255   21.1784 O      0  0  0           1  1621
    9.3163    0.6240   23.2217 N      0  0  0         999  1309
   10.6450    1.0539   22.9139 C      0  0  0         999    20
   11.5387    0.8692   24.1331 C      0  0  0         999    21
   11.1894    0.2256   21.7576 C      0  0  0         999    22
   10.6236    2.5246   22.5186 C      0  0  0         999    23
    6.6730    0.4804   24.0481 C      0  0  0         999    24
    5.8081   -0.3771   24.7472 C      0  0  0         999    25
    5.5738   -0.1123   26.1080 C      0  0  0         999    26
    6.2216    0.9857   26.7097 C      0  0  0         999    27
    7.0588    1.8091   26.0378 N      0  0  0           1  1823
    7.2765    1.5605   24.7241 C      0  0  0         999    29
    5.4634   -0.1939   18.0765 H      0  0  0         999    30
    5.6116   -1.9334   18.5862 H      0  0  0         999    31
    6.1596    0.5024   20.2509 H      0  0  0         999    32
    6.6496   -3.7951   22.0704 H      0  0  0         999    33
    7.1627   -5.4692   23.7930 H      0  0  0         999    34
    6.9646   -6.8632   26.1832 H      0  0  0         999    35
    8.7086   -6.9787   25.6960 H      0  0  0         999    36
    9.3037   -6.9291   27.9983 H      0  0  0         999    37
    7.5551   -6.8101   28.4970 H      0  0  0         999    38
    7.7356   -4.4359   28.3064 H      0  0  0         999    39
    9.4751   -4.5648   27.8074 H      0  0  0         999    40
    8.1722   -2.3591   26.5155 H      0  0  0         999    41
    7.6620   -0.6846   24.7915 H      0  0  0         999    42
    6.2491    0.8121   21.9999 H      0  0  0         999    43
    9.1103    0.2798   24.1048 H      0  0  0         999    44
   11.1612    1.4530   24.9596 H      0  0  0         999    45
   12.5412    1.1927   23.8947 H      0  0  0         999    46
   11.5555   -0.1745   24.4101 H      0  0  0         999    47
   10.5623    0.3495   20.8871 H      0  0  0         999    48
   12.1927    0.5507   21.5255 H      0  0  0         999    49
   11.2072   -0.8165   22.0408 H      0  0  0         999    50
    9.9919    2.6655   21.6540 H      0  0  0         999    51
   11.6275    2.8471   22.2849 H      0  0  0         999    52
   10.2413    3.1110   23.3410 H      0  0  0         999    53
    5.3501   -1.1915   24.2681 H      0  0  0         999    54
    4.9270   -0.7222   26.6667 H      0  0  0         999    55
    6.0460    1.1735   27.7278 H      0  0  0         999    56
    7.9188    2.1961   24.1891 H      0  0  0         999    57
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 14  2  0
  9 10  1  0
 10 11  1  0
 10 13  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 39  1  0
 13 40  1  0
 14 15  1  0
 14 41  1  0
 15 42  1  0
 16 17  1  0
 16 24  1  0
 16 43  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 54  1  0
 26 27  1  0
 26 55  1  0
 27 28  2  0
 27 56  1  0
 28 29  1  0
 29 57  1  0
M  END
>  <Name>  (465)
LON-WEI-adc59df6-95
 
>  <G-TOT>  (465)
-35.202
 
>  <RESIDUE_1>  (465)
GLY(143)A
 
>  <RESIDUE_2>  (465)
GLU(166)A
 
>  <RESIDUE_3>  (465)
GLN(189)A
 
>  <original SMILES>  (465)
C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (465)
x0072_0
 
>  <ref_pdb>  (465)
x1093_0
 
$$$$
JOH-MEM-5e386bbd-8
  THINK    52020    3D                        JOH-MEM-5E386BBD-8(1)
 
 35 36                        999 V2000
    8.0734    3.4971   22.9382 C      0  0  0         999     1
    7.5392    2.2037   23.0838 O      0  0  0         999     2
    8.6267    1.3132   23.1473 C      0  0  0         999     3
    9.9422    1.8022   23.0631 C      0  0  0         999     4
   10.1711    3.1827   22.9164 O      0  0  0           1  1624
   11.0301    0.9120   23.1256 C      0  0  0         999     6
   10.8031   -0.4677   23.2722 C      0  0  0         999     7
   11.6623   -1.5660   23.3587 N      0  0  0         999     8
   10.9153   -2.7382   23.5039 C      0  0  0         999     9
    9.5664   -2.3823   23.5016 C      0  0  0         999    10
    8.4033   -3.3162   23.6278 C      0  0  0         999    11
    7.9812   -3.7757   22.2385 C      0  0  0         999    12
    6.8685   -4.6686   22.3358 N      0  0  0           1  1309
    6.7072   -5.6392   21.4042 C      0  0  0         999    14
    7.5005   -5.7457   20.4994 O      0  0  0           1   312
    5.5460   -6.5795   21.4962 C      0  0  0         999    16
    9.4989   -0.9535   23.3557 C      0  0  0         999    17
    8.3986   -0.0680   23.2951 C      0  0  0         999    18
    7.0847   -0.5636   23.3818 O      0  0  0         999    19
    7.2748    4.2222   22.8844 H      0  0  0         999    20
    8.7043    3.7215   23.7856 H      0  0  0         999    21
    8.6602    3.5426   22.0327 H      0  0  0         999    22
   11.1222    3.3078   22.8789 H      0  0  0         999    23
   12.0120    1.2784   23.0626 H      0  0  0         999    24
   12.6306   -1.5217   23.3233 H      0  0  0         999    25
   11.2997   -3.7108   23.5978 H      0  0  0         999    26
    8.6928   -4.1735   24.2174 H      0  0  0         999    27
    7.5800   -2.8075   24.1073 H      0  0  0         999    28
    8.8072   -4.2835   21.7629 H      0  0  0         999    29
    7.7004   -2.9167   21.6471 H      0  0  0         999    30
    6.2335   -4.5801   23.0637 H      0  0  0         999    31
    5.5799   -7.2802   20.6750 H      0  0  0         999    32
    4.6249   -6.0175   21.4503 H      0  0  0         999    33
    5.5926   -7.1183   22.4310 H      0  0  0         999    34
    6.4949    0.1913   23.3206 H      0  0  0         999    35
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  3  4  2  0
  3 18  1  0
  4  6  1  0
  4  5  1  0
  5 23  1  0
  6  7  2  0
  6 24  1  0
  7 17  1  0
  7  8  1  0
  8  9  1  0
  8 25  1  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 13 31  1  0
 14 16  1  0
 14 15  2  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 18  2  0
 18 19  1  0
 19 35  1  0
M  END
>  <Name>  (466)
JOH-MEM-5e386bbd-8
 
>  <G-TOT>  (466)
-35.167
 
>  <RESIDUE_1>  (466)
HIS(41)A
 
>  <RESIDUE_2>  (466)
ASN(142)A
 
>  <RESIDUE_3>  (466)
GLU(166)A
 
>  <original SMILES>  (466)
COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O
 
>  <ref_mols>  (466)
x0104_0
 
>  <ref_pdb>  (466)
x1093_0
 
$$$$
NAU-LAT-42d4957e-6
  THINK    52020    3D                        NAU-LAT-42D4957E-6(1)
 
 33 35                        999 V2000
   12.3890    2.3898   22.9800 C      0  0  0         999     1
   10.9917    1.9447   22.6790 C      0  0  0         999     2
    9.9338    2.7912   22.3362 N      0  0  0         999     3
    8.8032    1.9972   22.1433 N      0  0  0           1  1621
    9.1924    0.6321   22.3716 C      0  0  0         999     5
    8.2995   -0.5656   22.2756 C      0  0  0         999     6
    7.6786   -0.8222   23.6134 C      0  0  0         999     7
    7.4536    0.2273   24.4398 N      0  0  0           1  1823
    6.8836   -0.0213   25.6413 C      0  0  0         999     9
    6.5196   -1.3145   26.0684 C      0  0  0         999    10
    6.7618   -2.4061   25.2186 C      0  0  0         999    11
    6.4328   -3.7242   25.5805 C      0  0  0         999    12
    6.6921   -4.7842   24.6924 C      0  0  0         999    13
    7.2806   -4.5267   23.4417 C      0  0  0         999    14
    7.6149   -5.8945   22.2965 S      0  0  0         999    15
    6.5029   -7.0803   22.5346 N      0  0  0         999    16
    7.5093   -5.4166   20.9529 O      0  0  0           1   312
    8.9292   -6.4091   22.5262 O      0  0  0         999    18
    7.6104   -3.2073   23.0785 C      0  0  0         999    19
    7.3501   -2.1472   23.9663 C      0  0  0         999    20
   10.5478    0.6202   22.6982 S      0  0  0         999    21
   12.9943    1.5264   23.2130 H      0  0  0         999    22
   12.7991    2.8941   22.1175 H      0  0  0         999    23
   12.3804    3.0642   23.8236 H      0  0  0         999    24
    7.5229   -0.3777   21.5490 H      0  0  0         999    25
    8.8782   -1.4260   21.9735 H      0  0  0         999    26
    6.7037    0.7875   26.2863 H      0  0  0         999    27
    6.0740   -1.4595   27.0081 H      0  0  0         999    28
    5.9933   -3.9177   26.5142 H      0  0  0         999    29
    6.4460   -5.7681   24.9638 H      0  0  0         999    30
    6.6753   -7.8414   21.9093 H      0  0  0         999    31
    5.5873   -6.7147   22.3673 H      0  0  0         999    32
    8.0505   -3.0143   22.1450 H      0  0  0         999    33
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  6 25  1  0
  6 26  1  0
  7 20  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 20  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 19  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 31  1  0
 16 32  1  0
 19 20  1  0
 19 33  1  0
M  END
>  <Name>  (467)
NAU-LAT-42d4957e-6
 
>  <G-TOT>  (467)
-35.142
 
>  <RESIDUE_1>  (467)
HIS(41)A
 
>  <RESIDUE_2>  (467)
GLU(166)A
 
>  <RESIDUE_3>  (467)
GLN(189)A
 
>  <original SMILES>  (467)
Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1
 
>  <ref_mols>  (467)
x0195_0,x0387_0,x0395_0
 
>  <ref_pdb>  (467)
x1093_0
 
$$$$
NAU-LAT-42d4957e-2
  THINK    52020    3D                        NAU-LAT-42D4957E-2(23)
 
 51 53                        999 V2000
    6.1967   -0.6536   25.4610 C      0  0  0         999     1
    6.1735   -1.2115   24.0720 C      0  0  0         999     2
    6.7540   -2.4642   23.8070 C      0  0  0         999     3
    6.7335   -2.9884   22.5013 C      0  0  0         999     4
    6.1319   -2.2600   21.4599 C      0  0  0         999     5
    6.1115   -2.7847   20.1544 O      0  0  0           1  1335
    5.4561   -1.8418   19.3413 C      0  0  0         999     7
    6.4446   -0.8531   18.8061 C      0  0  0         999     8
    6.2595   -0.3275   17.7342 O      0  0  0           1  1344
    7.6637   -0.5201   19.6084 C      0  0  0         999    10
    7.3669    0.6574   20.5279 C      0  0  0         999    11
    8.5194    0.9644   21.3169 N      0  0  0         999    12
    9.5530   -0.0935   21.7540 C      0  0  0         999    13
   11.0086    0.4121   21.7598 C      0  0  0         999    14
   11.2006    1.7714   22.4613 C      0  0  0         999    15
   10.0500    2.7177   22.2701 C      0  0  0         999    16
   10.2772    4.0500   22.6576 C      0  0  0         999    17
    9.2433    4.9990   22.5576 C      0  0  0         999    18
    7.9811    4.6162   22.0698 C      0  0  0         999    19
    6.6477    5.8407   21.9410 S      0  0  0         999    20
    5.2014    5.0838   22.1273 N      0  0  0           3  1628
    6.8038    6.8135   22.9776 O      0  0  0         999    22
    6.6993    6.4811   20.6634 O      0  0  0         999   312
    7.7527    3.2825   21.6818 C      0  0  0         999    24
    8.7869    2.3338   21.7808 C      0  0  0         999    25
    5.5505   -1.0056   21.7240 C      0  0  0         999    26
    5.5703   -0.4820   23.0300 C      0  0  0         999    27
    5.7082    0.3095   25.4741 H      0  0  0         999    28
    7.2208   -0.5407   25.7850 H      0  0  0         999    29
    5.6806   -1.3280   26.1280 H      0  0  0         999    30
    7.2033   -3.0090   24.5839 H      0  0  0         999    31
    7.1672   -3.9241   22.3047 H      0  0  0         999    32
    4.9766   -2.3507   18.5180 H      0  0  0         999    33
    4.7101   -1.3228   19.9247 H      0  0  0         999    34
    7.9473   -1.3763   20.2023 H      0  0  0         999    35
    8.4730   -0.2609   18.9420 H      0  0  0         999    36
    6.5437    0.4040   21.1795 H      0  0  0         999    37
    7.1007    1.5183   19.9326 H      0  0  0         999    38
    9.4805   -0.9482   21.0977 H      0  0  0         999    39
    9.3039   -0.4148   22.7547 H      0  0  0         999    40
   11.6344   -0.3240   22.2422 H      0  0  0         999    41
   11.3347    0.5127   20.7350 H      0  0  0         999    42
   12.1031    2.2345   22.0906 H      0  0  0         999    43
   11.3209    1.5929   23.5197 H      0  0  0         999    44
   11.2192    4.3369   23.0221 H      0  0  0         999    45
    9.4142    5.9935   22.8474 H      0  0  0         999    46
    4.4566    5.7476   22.0585 H      0  0  0         999    47
    5.1711    4.6429   23.0243 H      0  0  0         999    48
    6.8104    2.9958   21.3181 H      0  0  0         999    49
    5.1019   -0.4607   20.9467 H      0  0  0         999    50
    5.1352    0.4531   23.2271 H      0  0  0         999    51
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 27  2  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4 32  1  0
  5 26  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 10 35  1  0
 10 36  1  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 13 39  1  0
 13 40  1  0
 14 15  1  0
 14 41  1  0
 14 42  1  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  1  0
 16 25  2  0
 17 18  2  0
 17 45  1  0
 18 19  1  0
 18 46  1  0
 19 24  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 21 47  1  0
 21 48  1  0
 24 25  1  0
 24 49  1  0
 26 27  1  0
 26 50  1  0
 27 51  1  0
M  END
>  <Name>  (468)
NAU-LAT-42d4957e-2
 
>  <G-TOT>  (468)
-35.107
 
>  <RESIDUE_1>  (468)
GLY(143)A
 
>  <RESIDUE_2>  (468)
SER(144)A
 
>  <RESIDUE_3>  (468)
GLU(166)A
 
>  <original SMILES>  (468)
Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1
 
>  <ref_mols>  (468)
x0195_0,x0387_0,x0395_0
 
>  <ref_pdb>  (468)
x1093_0
 
$$$$
DAR-DIA-43a5904b-11
  THINK    52020    3D                        DAR-DIA-43A5904B-11(13)
 
 40 42                        999 V2000
    7.6187    1.8598   16.5748 C      0  0  0         999     1
    6.8480    1.0013   17.4199 N      0  0  0         999     2
    6.0478    0.0383   16.9594 N      0  0  0           1  1344
    5.5130   -0.5580   18.0521 C      0  0  0         999     4
    5.9958    0.0742   19.2517 C      0  0  0         999     5
    6.8537    1.0830   18.8148 C      0  0  0         999     6
    5.6509   -0.2762   20.6657 C      0  0  0         999     7
    6.6801   -1.2253   21.1957 C      0  0  0         999     8
    7.9582   -1.2685   20.7654 C      0  0  0         999     9
    8.7677   -2.3267   21.4826 C      0  2  0         999    10
    9.8877   -1.6822   22.2387 C      0  0  0         999    11
    9.7340   -0.3812   22.7492 C      0  0  0         999    12
   10.7862    0.2261   23.4591 C      0  0  0         999    13
   11.9929   -0.4673   23.6592 C      0  0  0         999    14
   12.1478   -1.7700   23.1485 C      0  0  0         999    15
   13.6779   -2.6502   23.4002 Cl     0  0  0         999    16
   11.0952   -2.3776   22.4394 C      0  0  0         999    17
    7.7668   -2.9746   22.4771 C      0  1  0         999    18
    7.6107   -4.4289   22.1579 C      0  0  0         999    19
    7.3225   -5.3032   23.1520 N      0  0  0           1  1309
    7.7406   -4.8200   21.0223 O      0  0  0           1   312
    6.4097   -2.2475   22.2755 C      0  0  0         999    22
    7.4425    1.5976   15.5420 H      0  0  0         999    23
    7.3239    2.8855   16.7403 H      0  0  0         999    24
    8.6681    1.7441   16.8029 H      0  0  0         999    25
    4.8423   -1.3656   18.0274 H      0  0  0         999    26
    7.3912    1.7616   19.4092 H      0  0  0         999    27
    5.6451    0.6208   21.2674 H      0  0  0         999    28
    4.6767   -0.7416   20.6975 H      0  0  0         999    29
    8.3464   -0.6402   20.0190 H      0  0  0         999    30
    9.1460   -3.0596   20.7855 H      0  0  0         999    31
    8.8332    0.1377   22.6005 H      0  0  0         999    32
   10.6701    1.1978   23.8399 H      0  0  0         999    33
   12.7779   -0.0138   24.1890 H      0  0  0         999    34
   11.2104   -3.3499   22.0598 H      0  0  0         999    35
    8.1125   -2.8486   23.4925 H      0  0  0         999    36
    7.2197   -6.2473   22.9533 H      0  0  0         999    37
    7.2187   -4.9855   24.0627 H      0  0  0         999    38
    6.1239   -1.7472   23.1890 H      0  0  0         999    39
    5.6445   -2.9427   21.9630 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4 26  1  0
  5  6  2  0
  5  7  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  2  0
  8 22  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 10 18  1  0
 10 31  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 34  1  0
 15 17  1  0
 15 16  1  0
 17 35  1  0
 18 19  1  0
 18 22  1  0
 18 36  1  0
 19 20  1  0
 19 21  2  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
M  END
>  <Name>  (469)
DAR-DIA-43a5904b-11
 
>  <G-TOT>  (469)
-35.047
 
>  <RESIDUE_1>  (469)
HIS(41)A
 
>  <RESIDUE_2>  (469)
ASN(142)A
 
>  <RESIDUE_3>  (469)
SER(144)A
 
>  <original SMILES>  (469)
Cn1cc(CC2=C[C@@H](c3cccc(Cl)c3)[C@@H](C(N)=O)C2)cn1
 
>  <ref_mols>  (469)
x0874_0
 
>  <ref_pdb>  (469)
x1093_0
 
$$$$
DAR-DIA-842b4336-22
  THINK    52020    3D                        DAR-DIA-842B4336-22(16)
 
 28 30                        999 V2000
    7.5219   -5.5059   20.9809 O      0  0  0           1   312
    6.5242   -4.9349   21.3520 C      0  0  0         999     2
    6.3209   -4.7155   22.6735 N      0  0  0           1  1309
    7.2886   -5.1607   23.6277 C      0  0  0         999     4
    8.4233   -5.7884   23.3003 N      0  0  0         999  1621
    9.0699   -6.0444   24.5154 C      0  0  0         999     6
    8.2734   -5.5459   25.5411 C      0  0  0         999     7
    8.6419   -5.6154   27.2842 Cl     0  0  0         999     8
    7.1580   -4.9932   24.9759 O      0  0  0         999     9
    5.5122   -4.4696   20.3517 C      0  0  0         999    10
    5.8169   -3.0616   19.9447 C      0  0  0         999    11
    5.5427   -2.4841   18.7019 N      0  0  0         999    12
    5.9721   -1.1596   18.6790 C      0  0  0         999    13
    5.9142   -0.2403   17.6881 N      0  0  0           1  1344
    6.4177    0.9929   17.9346 C      0  0  0         999    15
    6.9835    1.3448   19.1772 C      0  0  0         999    16
    7.0388    0.3918   20.2071 C      0  0  0         999    17
    6.5262   -0.8913   19.9473 C      0  0  0         999    18
    6.4260   -2.0884   20.7372 C      0  0  0         999    19
    5.5199   -4.2570   22.9722 H      0  0  0         999    20
    9.9945   -6.5280   24.6320 H      0  0  0         999    21
    5.5466   -5.1096   19.4825 H      0  0  0         999    22
    4.5264   -4.5118   20.7909 H      0  0  0         999    23
    5.1144   -2.9407   17.9610 H      0  0  0         999    24
    6.3853    1.7137   17.1717 H      0  0  0         999    25
    7.3609    2.3124   19.3313 H      0  0  0         999    26
    7.4505    0.6303   21.1431 H      0  0  0         999    27
    6.7515   -2.2083   21.7283 H      0  0  0         999    28
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 10 22  1  0
 10 23  1  0
 11 19  2  0
 11 12  1  0
 12 13  1  0
 12 24  1  0
 13 18  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 25  1  0
 16 17  2  0
 16 26  1  0
 17 18  1  0
 17 27  1  0
 18 19  1  0
 19 28  1  0
M  END
>  <Name>  (470)
DAR-DIA-842b4336-22
 
>  <G-TOT>  (470)
-35.04
 
>  <RESIDUE_1>  (470)
HIS(41)A
 
>  <RESIDUE_2>  (470)
ASN(142)A
 
>  <RESIDUE_3>  (470)
SER(144)A
 
>  <original SMILES>  (470)
O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1
 
>  <ref_mols>  (470)
x0434_0,x0678_0,x1093_0
 
>  <ref_pdb>  (470)
x1093_0
 
$$$$
BAR-COM-4e090d3a-50
  THINK    52020    3D                        BAR-COM-4E090D3A-50(1)
 
 39 41                        999 V2000
   10.4325   -2.1360   23.4923 O      0  0  0         999     1
    9.9715   -1.9117   22.3984 C      0  0  0         999     2
    8.8530   -2.6302   21.9374 O      0  0  0         999     3
    8.4857   -3.5360   22.9495 C      0  0  0         999     4
    7.8660   -4.7472   22.3249 C      0  0  0         999     5
    8.1783   -5.2482   21.0587 N      0  0  0           1   312
    7.3935   -6.3827   20.8562 N      0  0  0         999     7
    6.5800   -6.5738   22.0263 N      0  0  0         999     8
    6.8874   -5.5479   22.9202 C      0  0  0         999     9
   10.5842   -0.8665   21.5192 C      0  0  0         999    10
    9.9353    0.4565   21.7831 C      0  0  0         999    11
   10.4610    1.3135   22.7660 C      0  0  0         999    12
    9.8516    2.5568   23.0158 C      0  0  0         999    13
    8.7159    2.9441   22.2829 C      0  0  0         999    14
    8.1888    2.0867   21.2986 C      0  0  0         999    15
    8.7989    0.8438   21.0481 C      0  0  0         999    16
    8.2731   -0.0121   20.0629 O      0  0  0           1  1621
    7.1553    0.6368   19.5068 C      0  1  0         999    18
    6.1295   -0.4082   19.0308 C      0  0  0         999    19
    5.8774   -0.0801   17.5352 C      0  0  0         999    20
    6.7095    0.9973   17.1774 O      0  0  0           1  1344
    7.5740    1.3916   18.2146 C      0  0  0         999    22
    7.7712   -3.0667   23.6097 H      0  0  0         999    23
    9.3615   -3.8261   23.5112 H      0  0  0         999    24
    8.8219   -4.8758   20.4358 H      0  0  0         999    25
    6.4607   -5.4035   23.8688 H      0  0  0         999    26
   11.6413   -0.7959   21.7291 H      0  0  0         999    27
   10.4404   -1.1378   20.4837 H      0  0  0         999    28
   11.3090    1.0254   23.3140 H      0  0  0         999    29
   10.2451    3.1959   23.7501 H      0  0  0         999    30
    8.2613    3.8721   22.4695 H      0  0  0         999    31
    7.3403    2.3749   20.7513 H      0  0  0         999    32
    6.7103    1.3145   20.2204 H      0  0  0         999    33
    5.2111   -0.2982   19.5882 H      0  0  0         999    34
    6.5245   -1.4075   19.1404 H      0  0  0         999    35
    6.1217   -0.9411   16.9307 H      0  0  0         999    36
    4.8421    0.1905   17.3880 H      0  0  0         999    37
    7.4849    2.4562   18.3735 H      0  0  0         999    38
    8.5932    1.1427   17.9577 H      0  0  0         999    39
  1  2  2  0
  2 10  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 23  1  0
  4 24  1  0
  5  9  2  0
  5  6  1  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  8  9  1  0
  9 26  1  0
 10 11  1  0
 10 27  1  0
 10 28  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 14 31  1  0
 15 16  1  0
 15 32  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 22  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 20 37  1  0
 21 22  1  0
 22 38  1  0
 22 39  1  0
M  END
>  <Name>  (471)
BAR-COM-4e090d3a-50
 
>  <G-TOT>  (471)
-35.033
 
>  <RESIDUE_1>  (471)
HIS(41)A
 
>  <RESIDUE_2>  (471)
SER(144)A
 
>  <RESIDUE_3>  (471)
GLU(166)A
 
>  <original SMILES>  (471)
O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1
 
>  <ref_mols>  (471)
x0434_0
 
>  <ref_pdb>  (471)
x1093_0
 
$$$$
CHA-KIN-6a7389f6-1
  THINK    52020    3D                        CHA-KIN-6A7389F6-1(68)
 
 39 40                        999 V2000
   10.8847    3.9496   22.8807 N      0  0  0           1  1822
    9.6825    3.1922   22.5913 C      0  0  0         999     2
   10.0275    1.9669   21.7552 C      0  1  0         999     3
    8.7635    1.1770   21.4425 C      0  0  0         999     4
    9.1074   -0.0437   20.5992 C      0  0  0         999     5
    7.8584   -0.8083   20.2887 C      0  0  0         999     6
    7.4090   -1.8279   21.1524 C      0  0  0         999     7
    6.2927   -2.5556   20.9190 N      0  0  0           1  1335
    5.5811   -2.2868   19.7981 C      0  0  0         999     9
    5.9581   -1.2801   18.8857 C      0  0  0         999    10
    5.1320   -1.0220   17.6642 C      0  0  0         999    11
    5.9559   -0.5444   16.6284 O      0  0  0           1  1344
    7.1141   -0.5214   19.1310 C      0  0  0         999    13
   10.9799    1.0985   22.5166 C      0  0  0         999    14
   11.9137    0.3059   21.8263 C      0  0  0         999    15
   12.8088   -0.5115   22.5407 C      0  0  0         999    16
   12.7708   -0.5368   23.9459 C      0  0  0         999    17
   11.8363    0.2565   24.6379 C      0  0  0         999    18
   10.9418    1.0746   23.9236 C      0  0  0         999    19
   10.6581    4.7541   23.4297 H      0  0  0         999    20
   11.5262    3.3729   23.3865 H      0  0  0         999    21
    9.2264    2.8766   23.5180 H      0  0  0         999    22
    8.9897    3.8150   22.0451 H      0  0  0         999    23
   10.4904    2.2823   20.8318 H      0  0  0         999    24
    8.3040    0.8564   22.3659 H      0  0  0         999    25
    8.0738    1.8053   20.8986 H      0  0  0         999    26
    9.7891   -0.6775   21.1468 H      0  0  0         999    27
    9.5729    0.2746   19.6782 H      0  0  0         999    28
    7.9672   -2.0321   22.0180 H      0  0  0         999    29
    4.7164   -2.8490   19.6015 H      0  0  0         999    30
    4.6582   -1.9405   17.3510 H      0  0  0         999    31
    4.3751   -0.2856   17.8906 H      0  0  0         999    32
    5.3969   -0.3897   15.8634 H      0  0  0         999    33
    7.4135    0.2372   18.4697 H      0  0  0         999    34
   11.9431    0.3239   20.7769 H      0  0  0         999    35
   13.5057   -1.1030   22.0240 H      0  0  0         999    36
   13.4390   -1.1469   24.4787 H      0  0  0         999    37
   11.8067    0.2377   25.6873 H      0  0  0         999    38
   10.2458    1.6674   24.4400 H      0  0  0         999    39
  1  2  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  2 22  1  0
  2 23  1  0
  3  4  1  0
  3 14  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7 29  1  0
  8  9  1  0
  9 10  2  0
  9 30  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  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
M  END
>  <Name>  (472)
CHA-KIN-6a7389f6-1
 
>  <G-TOT>  (472)
-35.016
 
>  <RESIDUE_1>  (472)
GLY(143)A
 
>  <RESIDUE_2>  (472)
SER(144)A
 
>  <RESIDUE_3>  (472)
GLN(189)A
 
>  <original SMILES>  (472)
NC[C@@H](CCc1cncc(CO)c1)c1ccccc1
 
>  <ref_mols>  (472)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (472)
x1093_0
 
$$$$
NIC-BIO-2722da07-2
  THINK    52020    3D                        NIC-BIO-2722DA07-2(19)
 
 53 56                        999 V2000
    3.7409    1.6437   18.4087 C      0  0  0         999     1
    5.0145    0.9500   18.4006 N      0  0  0         999     2
    5.0356   -0.0146   19.5096 C      0  0  0         999     3
    6.4196   -0.6834   19.6560 C      0  0  0         999     4
    7.4915    0.3190   19.6187 N      0  0  0         999     5
    8.4414    0.3935   20.5822 C      0  0  0         999     6
    9.3066    1.2334   20.5138 O      0  0  0           1  1621
    8.4180   -0.5659   21.7311 C      0  1  0         999     8
    7.8181   -1.8909   21.2798 C      0  0  0         999     9
    7.7907   -2.7976   22.3551 O      0  0  0         999    10
    6.6996   -3.6624   22.1507 C      0  0  0         999    11
    6.0000   -3.5422   21.1734 O      0  0  0           1  1335
    6.4144   -4.7328   23.1580 C      0  0  0         999    13
    7.2305   -4.8630   24.2953 C      0  0  0         999    14
    6.9641   -5.8691   25.2421 C      0  0  0         999    15
    5.8815   -6.7457   25.0520 C      0  0  0         999    16
    5.0640   -6.6161   23.9136 C      0  0  0         999    17
    5.3297   -5.6092   22.9673 C      0  0  0         999    18
    7.5875    0.0043   22.8383 C      0  0  0         999    19
    6.4955    0.8578   22.6877 C      0  0  0         999    20
    6.0172    1.1502   23.9670 N      0  0  0         999  1309
    6.7901    0.4851   24.9228 C      0  0  0         999    22
    6.6748    0.4889   26.2709 N      0  0  0           1  1823
    7.5650   -0.2390   26.9869 C      0  0  0         999    24
    8.5869   -0.9966   26.3785 C      0  0  0         999    25
    8.7028   -1.0042   24.9793 C      0  0  0         999    26
    7.7856   -0.2397   24.2371 C      0  0  0         999    27
    7.4699    1.2361   18.4729 C      0  0  0         999    28
    6.0967    1.9459   18.3932 C      0  0  0         999    29
    3.7048    2.3586   17.6000 H      0  0  0         999    30
    2.9419    0.9272   18.2891 H      0  0  0         999    31
    3.6207    2.1611   19.3492 H      0  0  0         999    32
    4.2898   -0.7755   19.3336 H      0  0  0         999    33
    4.7984    0.5024   20.4275 H      0  0  0         999    34
    6.4608   -1.2156   20.5947 H      0  0  0         999    35
    6.5618   -1.3833   18.8459 H      0  0  0         999    36
    9.4255   -0.7293   22.0844 H      0  0  0         999    37
    6.8111   -1.7259   20.9249 H      0  0  0         999    38
    8.4167   -2.3013   20.4799 H      0  0  0         999    39
    8.0393   -4.2091   24.4383 H      0  0  0         999    40
    7.5742   -5.9652   26.0908 H      0  0  0         999    41
    5.6829   -7.4962   25.7589 H      0  0  0         999    42
    4.2556   -7.2707   23.7707 H      0  0  0         999    43
    4.7188   -5.5116   22.1189 H      0  0  0         999    44
    6.1046    1.2141   21.7809 H      0  0  0         999    45
    5.2629    1.7281   24.1627 H      0  0  0         999    46
    7.4912   -0.2392   28.0343 H      0  0  0         999    47
    9.2564   -1.5509   26.9678 H      0  0  0         999    48
    9.4518   -1.5639   24.5017 H      0  0  0         999    49
    8.2486    1.9743   18.5901 H      0  0  0         999    50
    7.6383    0.6778   17.5640 H      0  0  0         999    51
    6.0450    2.5241   17.4828 H      0  0  0         999    52
    5.9838    2.6042   19.2422 H      0  0  0         999    53
  1  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  3 33  1  0
  3 34  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 28  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 19  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
  9 39  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 15 41  1  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 43  1  0
 18 44  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 46  1  0
 22 27  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 47  1  0
 25 26  2  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 28 29  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END
>  <Name>  (473)
NIC-BIO-2722da07-2
 
>  <G-TOT>  (473)
-35.013
 
>  <RESIDUE_1>  (473)
GLY(143)A
 
>  <RESIDUE_2>  (473)
GLU(166)A
 
>  <RESIDUE_3>  (473)
GLN(189)A
 
>  <original SMILES>  (473)
CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1
 
>  <ref_mols>  (473)
x1093_0
 
>  <ref_pdb>  (473)
x1093_0
 
$$$$
LON-WEI-adc59df6-101
  THINK    52020    3D                        LON-WEI-ADC59DF6-101(83)
 
 53 54                        999 V2000
    7.2211   -6.0363   21.0291 C      0  0  0         999     1
    7.2377   -5.3636   22.1844 C      0  0  0         999     2
    6.7029   -3.9669   22.2469 C      0  0  0         999     3
    6.2598   -3.4447   21.2518 O      0  0  0           1  1335
    6.7161   -3.2881   23.4195 N      0  0  0         999     5
    7.2511   -3.9018   24.5949 C      0  0  0         999     6
    7.2564   -3.2015   25.8141 C      0  0  0         999     7
    7.7837   -3.8045   26.9707 C      0  0  0         999     8
    7.7885   -3.0574   28.2679 C      0  0  0         999     9
    8.3060   -5.1084   26.9092 C      0  0  0         999    10
    8.3011   -5.8104   25.6890 C      0  0  0         999    11
    8.8331   -7.1363   25.6250 N      0  0  0           1   331
    7.7729   -5.2078   24.5326 C      0  0  0         999    13
    6.1947   -1.9578   23.4816 C      0  1  0         999    14
    6.4188   -1.2675   22.1722 C      0  0  0         999    15
    5.5804   -1.3482   21.3064 O      0  0  0         999  1621
    7.5536   -0.5580   21.9600 N      0  0  0         999    17
    7.7621    0.0992   20.7072 C      0  0  0         999    18
    9.1028    0.8213   20.7242 C      0  0  0         999    19
    7.7581   -0.9335   19.5876 C      0  0  0         999    20
    6.6453    1.1076   20.4711 C      0  0  0         999    21
    6.8923   -1.2008   24.5685 C      0  0  0         999    22
    8.2212   -1.5072   24.9030 C      0  0  0         999    23
    8.8282   -0.7713   25.9357 C      0  0  0         999    24
    8.0869    0.2419   26.5769 C      0  0  0         999    25
    6.8081    0.5406   26.2517 N      0  0  0           1  1823
    6.2194   -0.1751   25.2639 C      0  0  0         999    27
    7.5965   -7.0161   20.9866 H      0  0  0         999    28
    6.8328   -5.5850   20.1642 H      0  0  0         999    29
    7.6259   -5.8151   23.0492 H      0  0  0         999    30
    6.8666   -2.2277   25.8614 H      0  0  0         999    31
    8.2277   -3.6720   29.0397 H      0  0  0         999    32
    8.3668   -2.1519   28.1581 H      0  0  0         999    33
    6.7746   -2.8057   28.5419 H      0  0  0         999    34
    8.6994   -5.5582   27.7725 H      0  0  0         999    35
    8.8297   -7.6200   24.7842 H      0  0  0         999    36
    9.1972   -7.5518   26.4222 H      0  0  0         999    37
    7.7680   -5.7322   23.6230 H      0  0  0         999    38
    5.1361   -1.9958   23.6918 H      0  0  0         999    39
    8.2243   -0.4957   22.6579 H      0  0  0         999    40
    9.1161    1.5566   21.5153 H      0  0  0         999    41
    9.2566    1.3134   19.7753 H      0  0  0         999    42
    9.8937    0.1044   20.8882 H      0  0  0         999    43
    6.8108   -1.4519   19.5667 H      0  0  0         999    44
    7.9154   -0.4366   18.6417 H      0  0  0         999    45
    8.5525   -1.6457   19.7547 H      0  0  0         999    46
    5.6899    0.6042   20.4574 H      0  0  0         999    47
    6.8035    1.6018   19.5239 H      0  0  0         999    48
    6.6522    1.8414   21.2635 H      0  0  0         999    49
    8.7459   -2.2629   24.3969 H      0  0  0         999    50
    9.8173   -0.9732   26.2248 H      0  0  0         999    51
    8.5492    0.7909   27.3433 H      0  0  0         999    52
    5.2250    0.0419   25.0063 H      0  0  0         999    53
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 10  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 11  2  0
 10 35  1  0
 11 13  1  0
 11 12  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 15  1  0
 14 22  1  0
 14 39  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 40  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 27 53  1  0
M  END
>  <Name>  (474)
LON-WEI-adc59df6-101
 
>  <G-TOT>  (474)
-35.001
 
>  <RESIDUE_1>  (474)
CYS(44)A
 
>  <RESIDUE_2>  (474)
GLY(143)A
 
>  <RESIDUE_3>  (474)
GLN(189)A
 
>  <original SMILES>  (474)
C=CC(=O)N(c1cc(C)cc(N)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (474)
x0072_0
 
>  <ref_pdb>  (474)
x1093_0
 
$$$$
LON-WEI-adc59df6-3
  THINK    52020    3D                        LON-WEI-ADC59DF6-3(1)
 
 51 52                        999 V2000
    7.8046   -4.8234   21.8016 C      0  0  0         999     1
    8.3193   -3.6053   21.9987 C      0  0  0         999     2
    7.4520   -2.3931   21.8599 C      0  0  0         999     3
    6.2858   -2.5148   21.5694 O      0  0  0           1  1335
    7.9752   -1.1592   22.0599 N      0  0  0         999     5
    9.3558   -1.0151   22.4038 C      0  0  0         999     6
    9.8992    0.2648   22.6115 C      0  0  0         999     7
   11.2577    0.4071   22.9488 C      0  0  0         999     8
   12.0737   -0.7305   23.0787 C      0  0  0         999     9
   13.5191   -0.5785   23.4377 C      0  0  0         999    10
   14.1749   -1.9510   23.5148 C      0  0  0         999    11
   14.2191    0.2574   22.3744 C      0  0  0         999    12
   13.6363    0.1164   24.7878 C      0  0  0         999    13
   11.5305   -2.0123   22.8710 C      0  0  0         999    14
   10.1717   -2.1547   22.5346 C      0  0  0         999    15
    7.1467   -0.0013   21.9272 C      0  1  0         999    16
    7.9736    1.1598   21.4697 C      0  0  0         999    17
    8.9437    0.9628   20.7773 O      0  0  0           1  1621
    7.6364    2.4219   21.8295 N      0  0  0         999    19
    8.4302    3.5270   21.3894 C      0  0  0         999    20
    6.5270    0.3210   23.2512 C      0  0  0         999    21
    5.2673    0.9388   23.3109 C      0  0  0         999    22
    4.7326    1.2264   24.5790 C      0  0  0         999    23
    5.4722    0.8737   25.7262 C      0  0  0         999    24
    6.6835    0.2740   25.6692 N      0  0  0           1  1823
    7.2038    0.0064   24.4475 C      0  0  0         999    26
    8.4140   -5.6729   21.8993 H      0  0  0         999    27
    6.7911   -4.9306   21.5491 H      0  0  0         999    28
    9.3329   -3.4982   22.2513 H      0  0  0         999    29
    9.2908    1.1151   22.5148 H      0  0  0         999    30
   11.6624    1.3635   23.1037 H      0  0  0         999    31
   15.2183   -1.8477   23.7736 H      0  0  0         999    32
   14.0904   -2.4426   22.5569 H      0  0  0         999    33
   13.6764   -2.5443   24.2671 H      0  0  0         999    34
   15.2635    0.3732   22.6239 H      0  0  0         999    35
   14.1321   -0.2350   21.4171 H      0  0  0         999    36
   13.7538    1.2305   22.3201 H      0  0  0         999    37
   14.6764    0.2305   25.0555 H      0  0  0         999    38
   13.1359   -0.4755   25.5399 H      0  0  0         999    39
   13.1722    1.0899   24.7310 H      0  0  0         999    40
   12.1394   -2.8624   22.9671 H      0  0  0         999    41
    9.7664   -3.1111   22.3811 H      0  0  0         999    42
    6.3689   -0.1963   21.2038 H      0  0  0         999    43
    6.8567    2.5758   22.3856 H      0  0  0         999    44
    8.0137    4.4479   21.7701 H      0  0  0         999    45
    9.4397    3.4117   21.7553 H      0  0  0         999    46
    8.4398    3.5557   20.3098 H      0  0  0         999    47
    4.7406    1.1787   22.4348 H      0  0  0         999    48
    3.7979    1.6961   24.6701 H      0  0  0         999    49
    5.0635    1.0865   26.6696 H      0  0  0         999    50
    8.1464   -0.4526   24.3891 H      0  0  0         999    51
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 15  1  0
 14 41  1  0
 15 42  1  0
 16 17  1  0
 16 21  1  0
 16 43  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 48  1  0
 23 24  1  0
 23 49  1  0
 24 25  2  0
 24 50  1  0
 25 26  1  0
 26 51  1  0
M  END
>  <Name>  (475)
LON-WEI-adc59df6-3
 
>  <G-TOT>  (475)
-34.993
 
>  <RESIDUE_1>  (475)
GLY(143)A
 
>  <RESIDUE_2>  (475)
GLU(166)A
 
>  <RESIDUE_3>  (475)
GLN(189)A
 
>  <original SMILES>  (475)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC)c1cccnc1
 
>  <ref_mols>  (475)
x0072_0
 
>  <ref_pdb>  (475)
x1093_0
 
$$$$
WAR-XCH-b6889685-25
  THINK    52020    3D                        WAR-XCH-B6889685-25(34)
 
 47 49                        999 V2000
   12.6361    8.1851   25.5258 C      0  0  0         999     1
   12.0251    7.0835   24.7170 C      0  0  0         999     2
   12.6905    6.5935   23.5795 C      0  0  0         999     3
   12.1163    5.5589   22.8185 C      0  0  0         999     4
   10.8761    5.0134   23.1943 C      0  0  0         999     5
   10.2928    3.9618   22.4205 N      0  0  0           1  1822
    9.0350    3.4024   22.8075 C      0  2  0         999     7
    8.2842    2.9308   21.5487 C      0  0  0         999     8
    7.0903    1.9994   21.8397 C      0  0  0         999     9
    7.4575    0.9325   22.7804 N      0  0  0         999    10
    7.2549   -0.4500   22.4763 C      0  0  0         999    11
    7.6065   -1.4351   23.4158 C      0  0  0         999    12
    7.4085   -2.7958   23.1175 C      0  0  0         999    13
    6.8588   -3.1724   21.8794 C      0  0  0         999    14
    6.6037   -4.9278   21.4952 S      0  0  0         999    15
    6.3007   -5.7454   22.8877 N      0  0  0           1  1309
    7.7898   -5.4523   20.8929 O      0  0  0           1   312
    5.4996   -5.0723   20.5980 O      0  0  0         999   312
    6.5065   -2.1868   20.9381 C      0  0  0         999    19
    6.7035   -0.8260   21.2369 C      0  0  0         999    20
    8.0450    1.3721   24.0514 C      0  0  0         999    21
    9.2773    2.2689   23.8170 C      0  0  0         999    22
   10.2091    5.5034   24.3330 C      0  0  0         999    23
   10.7839    6.5374   25.0946 C      0  0  0         999    24
   11.9885    8.4293   26.3549 H      0  0  0         999    25
   12.7658    9.0579   24.9029 H      0  0  0         999    26
   13.5967    7.8653   25.9017 H      0  0  0         999    27
   13.6168    7.0000   23.2978 H      0  0  0         999    28
   12.6142    5.1937   21.9692 H      0  0  0         999    29
   10.7504    3.6279   21.6331 H      0  0  0         999    30
    8.4498    4.1722   23.2887 H      0  0  0         999    31
    7.9316    3.7949   21.0051 H      0  0  0         999    32
    8.9819    2.3982   20.9195 H      0  0  0         999    33
    6.7505    1.5569   20.9149 H      0  0  0         999    34
    6.2868    2.5817   22.2659 H      0  0  0         999    35
    8.0170   -1.1552   24.3408 H      0  0  0         999    36
    7.6715   -3.5306   23.8200 H      0  0  0         999    37
    6.1580   -6.7153   22.6907 H      0  0  0         999    38
    7.0788   -5.6440   23.5078 H      0  0  0         999    39
    6.0966   -2.4671   20.0129 H      0  0  0         999    40
    6.4393   -0.0909   20.5352 H      0  0  0         999    41
    8.3386    0.5064   24.6265 H      0  0  0         999    42
    7.3051    1.9291   24.6070 H      0  0  0         999    43
    9.5859    2.6966   24.7595 H      0  0  0         999    44
   10.0811    1.6504   23.4459 H      0  0  0         999    45
    9.2826    5.0971   24.6140 H      0  0  0         999    46
   10.2869    6.9017   25.9448 H      0  0  0         999    47
  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 23  2  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  1  0
  7 22  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 11 20  2  0
 12 13  2  0
 12 36  1  0
 13 14  1  0
 13 37  1  0
 14 19  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 38  1  0
 16 39  1  0
 19 20  1  0
 19 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 24 47  1  0
M  END
>  <Name>  (476)
WAR-XCH-b6889685-25
 
>  <G-TOT>  (476)
-34.841
 
>  <RESIDUE_1>  (476)
HIS(41)A
 
>  <RESIDUE_2>  (476)
ASN(142)A
 
>  <RESIDUE_3>  (476)
GLN(189)A
 
>  <original SMILES>  (476)
Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
 
>  <ref_mols>  (476)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (476)
x1093_0
 
$$$$
NIM-UNI-bb9030bf-12
  THINK    52020    3D                        NIM-UNI-BB9030BF-12(1)
 
 41 42                        999 V2000
   10.5095   -2.0889   22.0423 C      0  0  0         999     1
   10.1337   -0.9057   21.5452 C      0  0  0         999     2
    8.7246   -0.7019   21.0817 C      0  0  0         999     3
    8.3855    0.3670   20.6326 O      0  0  0           1  1621
    7.8302   -1.7164   21.1657 N      0  0  0         999     5
    6.4873   -1.5096   20.7195 C      0  1  0         999     6
    5.9245   -2.8040   20.2196 C      0  0  0         999     7
    5.0921   -2.8024   19.3439 O      0  0  0         999     8
    6.3496   -3.9763   20.7490 N      0  0  0           1  1309
    5.8054   -5.2068   20.2645 C      0  0  0         999    10
    5.8028   -6.2489   21.3755 C      0  1  0         999    11
    4.9443   -5.7461   22.5548 C      0  0  0         999    12
    5.7606   -5.9394   23.8505 C      0  0  0         999    13
    7.1517   -6.4746   23.4485 C      0  0  0         999    14
    7.2367   -6.4386   21.9102 C      0  0  0         999    15
    8.2408   -6.5403   21.2461 O      0  0  0         999    16
    6.4802   -0.4978   19.6161 C      0  0  0         999    17
    6.3424    0.8686   19.9104 C      0  0  0         999    18
    6.3350    1.7774   18.8378 C      0  0  0         999    19
    6.4780    1.2831   17.5250 C      0  0  0         999    20
    6.6160   -0.0327   17.2413 N      0  0  0           1  1344
    6.6124   -0.9097   18.2740 C      0  0  0         999    22
   11.4976   -2.2319   22.3676 H      0  0  0         999    23
    9.8164   -2.8750   22.1072 H      0  0  0         999    24
   10.8269   -0.1195   21.4801 H      0  0  0         999    25
    8.0988   -2.5765   21.5256 H      0  0  0         999    26
    5.8861   -1.1497   21.5418 H      0  0  0         999    27
    7.0176   -3.9814   21.4524 H      0  0  0         999    28
    4.7932   -5.0420   19.9255 H      0  0  0         999    29
    6.4051   -5.5637   19.4402 H      0  0  0         999    30
    5.4154   -7.1867   21.0057 H      0  0  0         999    31
    4.0340   -6.3243   22.6115 H      0  0  0         999    32
    4.7090   -4.7003   22.4201 H      0  0  0         999    33
    5.8700   -4.9901   24.3544 H      0  0  0         999    34
    5.2646   -6.6470   24.4982 H      0  0  0         999    35
    7.9188   -5.8401   23.8681 H      0  0  0         999    36
    7.2747   -7.4879   23.8025 H      0  0  0         999    37
    6.2473    1.2019   20.9018 H      0  0  0         999    38
    6.2244    2.8075   19.0113 H      0  0  0         999    39
    6.4774    1.9689   16.7294 H      0  0  0         999    40
    6.7116   -1.9346   18.0672 H      0  0  0         999    41
  1  2  2  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2 25  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 17  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 29  1  0
 10 30  1  0
 11 12  1  0
 11 15  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 12 33  1  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 15  1  0
 14 36  1  0
 14 37  1  0
 15 16  2  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 38  1  0
 19 20  1  0
 19 39  1  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 22 41  1  0
M  END
>  <Name>  (477)
NIM-UNI-bb9030bf-12
 
>  <G-TOT>  (477)
-34.769
 
>  <RESIDUE_1>  (477)
ASN(142)A
 
>  <RESIDUE_2>  (477)
SER(144)A
 
>  <RESIDUE_3>  (477)
GLU(166)A
 
>  <original SMILES>  (477)
C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1
 
>  <ref_mols>  (477)
x0434_0
 
>  <ref_pdb>  (477)
x1093_0
 
$$$$
GAB-REV-70cc3ca5-23
  THINK    52020    3D                        GAB-REV-70CC3CA5-23(1)
 
 36 38                        999 V2000
    3.5036    1.5778   20.1020 C      0  0  0         999     1
    4.6459    1.0559   19.2873 C      0  0  0         999     2
    4.4469    0.5906   17.9756 C      0  0  0         999     3
    5.5563    0.1203   17.2439 C      0  0  0         999     4
    6.8122    0.0865   17.7456 N      0  0  0           1  1344
    7.0027    0.5247   19.0132 C      0  0  0         999     6
    5.9486    1.0162   19.8103 C      0  0  0         999     7
    6.2043    1.4710   21.1418 N      0  0  0         999     8
    7.4631    1.4306   21.6416 C      0  0  0         999     9
    8.3694    1.0103   20.9624 O      0  0  0           1  1621
    7.7307    1.9067   23.0354 C      0  0  0         999    11
    7.5846    0.7662   23.9940 C      0  0  0         999    12
    7.8343   -0.5090   23.6773 N      0  0  0         999    13
    7.5762   -1.2387   24.8438 C      0  0  0         999    14
    7.6591   -2.6123   25.1318 C      0  0  0         999    15
    7.3342   -3.0836   26.4171 C      0  0  0         999    16
    6.9261   -2.1815   27.4153 C      0  0  0         999    17
    6.8428   -0.8060   27.1279 C      0  0  0         999    18
    6.4074    0.1554   28.1896 C      0  0  0         999    19
    7.1687   -0.3346   25.8429 C      0  0  0         999    20
    7.1814    0.9101   25.2900 O      0  0  0           1  1823
    3.8619    1.8837   21.0738 H      0  0  0         999    22
    2.7632    0.8006   20.2210 H      0  0  0         999    23
    3.0596    2.4242   19.5990 H      0  0  0         999    24
    3.4879    0.5934   17.5481 H      0  0  0         999    25
    5.4004   -0.2201   16.2629 H      0  0  0         999    26
    7.9715    0.4974   19.4172 H      0  0  0         999    27
    5.4765    1.8084   21.6871 H      0  0  0         999    28
    8.7356    2.2979   23.0940 H      0  0  0         999    29
    7.0264    2.6844   23.2914 H      0  0  0         999    30
    7.9638   -3.2870   24.3872 H      0  0  0         999    31
    7.3965   -4.1097   26.6310 H      0  0  0         999    32
    6.6837   -2.5335   28.3744 H      0  0  0         999    33
    6.4030    1.1592   27.7912 H      0  0  0         999    34
    7.0922    0.1034   29.0231 H      0  0  0         999    35
    5.4136   -0.1035   28.5238 H      0  0  0         999    36
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  4 26  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 28  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 29  1  0
 11 30  1  0
 12 13  2  0
 12 21  1  0
 13 14  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 31  1  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 33  1  0
 18 19  1  0
 18 20  2  0
 19 34  1  0
 19 35  1  0
 19 36  1  0
 20 21  1  0
M  END
>  <Name>  (478)
GAB-REV-70cc3ca5-23
 
>  <G-TOT>  (478)
-34.691
 
>  <RESIDUE_1>  (478)
SER(144)A
 
>  <RESIDUE_2>  (478)
GLU(166)A
 
>  <RESIDUE_3>  (478)
GLN(189)A
 
>  <original SMILES>  (478)
Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1
 
>  <ref_mols>  (478)
x0107_0
 
>  <ref_pdb>  (478)
x1093_0
 
$$$$
TRY-UNI-9f475305-9
  THINK    52020    3D                        TRY-UNI-9F475305-9(9)
 
 51 53                        999 V2000
    3.0426    1.9091   18.8639 C      0  0  0         999     1
    2.2679    2.9614   18.5802 C      0  0  0         999     2
    2.2319    4.1358   19.5075 C      0  0  0         999     3
    1.5326    5.0874   19.2526 O      0  0  0         999     4
    2.9855    4.1291   20.6336 N      0  0  0         999     5
    3.0430    5.2503   21.6628 C      0  0  0         999     6
    4.4724    5.7580   21.8007 C      0  0  0         999     7
    5.3858    4.6258   22.2518 O      0  0  0           3  1628
    5.3590    3.4965   21.2305 C      0  2  0         999     9
    6.2631    2.3937   21.6857 C      0  0  0         999    10
    5.9882    1.0638   21.3212 C      0  0  0         999    11
    6.8367    0.0260   21.7495 C      0  0  0         999    12
    6.5424   -1.3893   21.3604 C      0  0  0         999    13
    6.2969   -2.5710   21.0353 N      0  0  0           1  1335
    7.9605    0.3177   22.5423 C      0  0  0         999    15
    8.2365    1.6486   22.9079 C      0  0  0         999    16
    7.3885    2.6866   22.4789 C      0  0  0         999    17
    7.6834    4.1024   22.8660 C      0  0  0         999    18
    9.1604    4.2821   23.0316 C      0  0  0         999    19
    9.5759    5.1028   23.8151 O      0  0  0         999    20
   10.0248    3.5301   22.3082 N      0  0  0           1  1822
   11.4346    3.7064   22.4704 C      0  0  0         999    22
   12.3445    2.9282   21.7255 C      0  0  0         999    23
   13.6868    3.0467   21.8426 N      0  0  0         999    24
   14.1708    3.9564   22.7218 C      0  0  0         999    25
   13.3298    4.7781   23.5001 C      0  0  0         999    26
   11.9364    4.6586   23.3749 C      0  0  0         999    27
   11.0130    5.5190   24.1798 C      0  0  0         999    28
    3.9411    2.9593   21.0850 C      0  0  0         999    29
    3.0679    1.0851   18.2134 H      0  0  0         999    30
    3.6258    1.9067   19.7369 H      0  0  0         999    31
    1.6848    2.9636   17.7071 H      0  0  0         999    32
    2.4042    6.0612   21.3450 H      0  0  0         999    33
    2.7015    4.8783   22.6174 H      0  0  0         999    34
    4.5007    6.5537   22.5305 H      0  0  0         999    35
    4.8124    6.1342   20.8473 H      0  0  0         999    36
    5.7006    3.8685   20.2757 H      0  0  0         999    37
    5.1491    0.8449   20.7289 H      0  0  0         999    38
    8.5932   -0.4570   22.8617 H      0  0  0         999    39
    9.0752    1.8673   23.5009 H      0  0  0         999    40
    7.1878    4.3298   23.7982 H      0  0  0         999    41
    7.3241    4.7685   22.0956 H      0  0  0         999    42
    9.6875    2.8725   21.6803 H      0  0  0         999    43
   11.9618    2.2236   21.0478 H      0  0  0         999    44
   15.2110    4.0537   22.8273 H      0  0  0         999    45
   13.7427    5.4744   24.1693 H      0  0  0         999    46
    9.9889    5.2745   23.9394 H      0  0  0         999    47
   11.1861    5.3449   25.2314 H      0  0  0         999    48
   11.1984    6.5582   23.9515 H      0  0  0         999    49
    3.9279    2.1771   20.3404 H      0  0  0         999    50
    3.6054    2.5633   22.0318 H      0  0  0         999    51
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 29  1  0
  6  7  1  0
  6 33  1  0
  6 34  1  0
  7  8  1  0
  7 35  1  0
  7 36  1  0
  8  9  1  0
  9 10  1  0
  9 29  1  0
  9 37  1  0
 10 11  1  0
 10 17  2  0
 11 12  2  0
 11 38  1  0
 12 13  1  0
 12 15  1  0
 13 14  3  0
 15 16  2  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 17 18  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 44  1  0
 24 25  1  0
 25 26  2  0
 25 45  1  0
 26 27  1  0
 26 46  1  0
 27 28  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END
>  <Name>  (479)
TRY-UNI-9f475305-9
 
>  <G-TOT>  (479)
-34.561
 
>  <RESIDUE_1>  (479)
GLY(143)A
 
>  <RESIDUE_2>  (479)
GLU(166)A
 
>  <RESIDUE_3>  (479)
GLN(189)A
 
>  <original SMILES>  (479)
C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1
 
>  <ref_mols>  (479)
x0104_0,x0161_0
 
>  <ref_pdb>  (479)
x1093_0
 
$$$$
JAN-GHE-d851b096-8
  THINK    52020    3D                        JAN-GHE-D851B096-8(2)
 
 48 49                        999 V2000
    6.6647   -3.3476   23.9185 C      0  0  0         999     1
    6.7714   -2.1594   23.3150 C      0  0  0         999     2
    6.4609   -2.0281   21.8565 C      0  0  0         999     3
    6.1202   -2.9977   21.2218 O      0  0  0           1  1335
    6.5621   -0.8215   21.2483 N      0  0  0         999     5
    6.2632   -0.6955   19.8555 C      0  0  0         999     6
    5.8675   -1.8239   19.1160 C      0  0  0         999     7
    5.5743   -1.7006   17.7454 C      0  0  0         999     8
    5.6765   -0.4490   17.1134 C      0  0  0         999     9
    6.0726    0.6813   17.8530 C      0  0  0         999    10
    6.2040    2.2692   17.0525 Cl     0  0  0         999    11
    6.3649    0.5583   19.2238 C      0  0  0         999    12
    6.9680    0.3259   21.9990 C      0  1  0         999    13
    8.4579    0.4617   21.9453 C      0  0  0         999    14
    8.9642    1.1124   21.0624 O      0  0  0           1  1621
    9.2325   -0.1405   22.8799 N      0  0  0         999    16
   10.6551   -0.0071   22.8234 C      0  0  0         999    17
   11.2878   -0.7726   23.9781 C      0  0  0         999    18
   11.1639   -0.5714   21.5034 C      0  0  0         999    19
   11.0310    1.4653   22.9243 C      0  0  0         999    20
    6.5344    0.1670   23.4230 C      0  0  0         999    21
    5.3814   -0.5723   23.7330 C      0  0  0         999    22
    5.0136   -0.6854   25.0853 C      0  0  0         999    23
    5.8183   -0.0676   26.0641 C      0  0  0         999    24
    6.9319    0.6406   25.7663 N      0  0  0           1  1823
    7.2807    0.7588   24.4627 C      0  0  0         999    26
    6.8828   -3.4384   24.9416 H      0  0  0         999    27
    6.3628   -4.1901   23.3693 H      0  0  0         999    28
    7.0732   -1.3169   23.8642 H      0  0  0         999    29
    5.7908   -2.7593   19.5869 H      0  0  0         999    30
    5.2789   -2.5441   17.1943 H      0  0  0         999    31
    5.4576   -0.3574   16.0906 H      0  0  0         999    32
    6.6589    1.4019   19.7756 H      0  0  0         999    33
    6.5108    1.2101   21.5802 H      0  0  0         999    34
    8.8219   -0.6621   23.5872 H      0  0  0         999    35
   10.9334   -0.3800   24.9196 H      0  0  0         999    36
   12.3619   -0.6710   23.9292 H      0  0  0         999    37
   11.0231   -1.8170   23.9030 H      0  0  0         999    38
   10.7210   -0.0351   20.6772 H      0  0  0         999    39
   12.2383   -0.4703   21.4612 H      0  0  0         999    40
   10.8996   -1.6163   21.4350 H      0  0  0         999    41
   10.5865    2.0167   22.1089 H      0  0  0         999    42
   12.1056    1.5644   22.8799 H      0  0  0         999    43
   10.6732    1.8628   23.8626 H      0  0  0         999    44
    4.8111   -1.0270   22.9776 H      0  0  0         999    45
    4.1539   -1.2212   25.3616 H      0  0  0         999    46
    5.5402   -0.1616   27.0723 H      0  0  0         999    47
    8.1389    1.3117   24.2174 H      0  0  0         999    48
  1  2  2  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 12  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 12  1  0
 10 11  1  0
 12 33  1  0
 13 14  1  0
 13 21  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 19  1  0
 17 20  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 26 48  1  0
M  END
>  <Name>  (480)
JAN-GHE-d851b096-8
 
>  <G-TOT>  (480)
-34.509
 
>  <RESIDUE_1>  (480)
GLY(143)A
 
>  <RESIDUE_2>  (480)
GLU(166)A
 
>  <RESIDUE_3>  (480)
GLN(189)A
 
>  <original SMILES>  (480)
C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (480)
x0107_0,x0678_0
 
>  <ref_pdb>  (480)
x1093_0
 
$$$$
BAR-COM-4e090d3a-3
  THINK    52020    3D                        BAR-COM-4E090D3A-3(1)
 
 47 49                        999 V2000
    9.4180    0.6923   24.4928 C      0  0  0         999     1
   10.3665   -0.1155   23.6627 C      0  0  0         999     2
   10.8960   -1.3163   24.1674 C      0  0  0         999     3
   11.7882   -2.0755   23.3879 C      0  0  0         999     4
   12.1516   -1.6343   22.1034 C      0  0  0         999     5
   11.6221   -0.4321   21.5973 C      0  0  0         999     6
   10.7291    0.3265   22.3762 C      0  0  0         999     7
   10.1644    1.6037   21.8370 C      0  0  0         999     8
    9.9004    2.5059   22.9145 N      0  0  0           1  1624
    8.6202    2.4874   23.5514 C      0  0  0         999    10
    8.3501    3.3701   24.6119 C      0  0  0         999    11
    7.0912    3.3523   25.2403 C      0  0  0         999    12
    6.1018    2.4516   24.8086 C      0  0  0         999    13
    6.3713    1.5673   23.7470 C      0  0  0         999    14
    7.6298    1.5860   23.1179 C      0  0  0         999    15
    7.9029    0.6890   22.0381 N      0  0  0         999    16
    6.9495   -0.1788   21.6208 C      0  0  0         999    17
    5.8690   -0.1947   22.1608 O      0  0  0         999    18
    7.2352   -1.1179   20.4905 C      0  1  0         999    19
    6.8591   -0.4732   19.1928 C      0  0  0         999    20
    6.9340    0.9218   19.0481 C      0  0  0         999    21
    6.5631    1.4778   17.8112 C      0  0  0         999    22
    6.1475    0.6175   16.7746 C      0  0  0         999    23
    6.0800   -0.7267   16.9121 N      0  0  0           1  1344
    6.4271   -1.2621   18.1069 C      0  0  0         999    25
    6.4856   -2.2963   20.6613 O      0  0  0           1  1335
    9.1180    1.5744   23.9466 H      0  0  0         999    27
    9.9059    0.9871   25.4101 H      0  0  0         999    28
    8.5463    0.0981   24.7237 H      0  0  0         999    29
   10.6253   -1.6467   25.1266 H      0  0  0         999    30
   12.1829   -2.9719   23.7660 H      0  0  0         999    31
   12.8175   -2.2011   21.5222 H      0  0  0         999    32
   11.8936   -0.1016   20.6384 H      0  0  0         999    33
    9.2448    1.3952   21.3105 H      0  0  0         999    34
   10.8741    2.0523   21.1579 H      0  0  0         999    35
   10.5847    3.1261   23.2113 H      0  0  0         999    36
    9.0882    4.0432   24.9350 H      0  0  0         999    37
    6.8907    4.0120   26.0320 H      0  0  0         999    38
    5.1625    2.4385   25.2776 H      0  0  0         999    39
    5.6332    0.8938   23.4244 H      0  0  0         999    40
    8.7704    0.7017   21.6047 H      0  0  0         999    41
    8.2878   -1.3594   20.4805 H      0  0  0         999    42
    7.2575    1.5310   19.8398 H      0  0  0         999    43
    6.5950    2.5168   17.6622 H      0  0  0         999    44
    5.8777    1.0401   15.8520 H      0  0  0         999    45
    6.3725   -2.3035   18.2291 H      0  0  0         999    46
    6.6888   -2.8769   19.9243 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
  2  7  2  0
  3  4  2  0
  3 30  1  0
  4  5  1  0
  4 31  1  0
  5  6  2  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  7  8  1  0
  8  9  1  0
  8 34  1  0
  8 35  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 40  1  0
 15 16  1  0
 16 17  1  0
 16 41  1  0
 17 19  1  0
 17 18  2  0
 19 20  1  0
 19 26  1  0
 19 42  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 25 46  1  0
 26 47  1  0
M  END
>  <Name>  (481)
BAR-COM-4e090d3a-3
 
>  <G-TOT>  (481)
-34.406
 
>  <RESIDUE_1>  (481)
GLY(143)A
 
>  <RESIDUE_2>  (481)
SER(144)A
 
>  <RESIDUE_3>  (481)
GLU(166)A
 
>  <original SMILES>  (481)
Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1
 
>  <ref_mols>  (481)
x0434_0
 
>  <ref_pdb>  (481)
x1093_0
 
$$$$
AAR-POS-d2a4d1df-2
  THINK    52020    3D                        AAR-POS-D2A4D1DF-2(2)
 
 29 30                        999 V2000
    6.8573   -6.5890   22.5136 C      0  0  0         999     1
    7.0077   -5.3933   21.6256 C      0  0  0         999     2
    7.6588   -5.4723   20.6111 O      0  0  0           1   312
    6.4134   -4.2223   21.9597 N      0  0  0           1  1309
    6.5635   -3.0861   21.1044 C      0  0  0         999     5
    5.4245   -3.0407   20.0943 C      0  0  0         999     6
    5.6048   -1.8493   19.2060 C      0  0  0         999     7
    6.3058   -1.8236   18.0010 C      0  0  0         999     8
    6.2302   -0.5202   17.5038 N      0  0  0           1  1344
    5.4827    0.2747   18.3771 C      0  0  0         999    10
    5.1093    1.6297   18.3442 C      0  0  0         999    11
    4.3374    2.1734   19.3873 C      0  0  0         999    12
    3.9382    1.3623   20.4641 C      0  0  0         999    13
    3.1810    1.8960   21.4871 F      0  0  0         999    14
    4.3115    0.0055   20.4980 C      0  0  0         999    15
    5.0827   -0.5384   19.4544 C      0  0  0         999    16
    6.2468   -6.3334   23.3670 H      0  0  0         999    17
    6.3854   -7.3885   21.9617 H      0  0  0         999    18
    7.8312   -6.9111   22.8514 H      0  0  0         999    19
    5.8899   -4.1551   22.7735 H      0  0  0         999    20
    6.5502   -2.1853   21.6999 H      0  0  0         999    21
    7.5049   -3.1548   20.5797 H      0  0  0         999    22
    4.4831   -2.9597   20.6175 H      0  0  0         999    23
    5.4320   -3.9415   19.4986 H      0  0  0         999    24
    6.7992   -2.6337   17.5507 H      0  0  0         999    25
    6.6351   -0.2134   16.6774 H      0  0  0         999    26
    5.4068    2.2365   17.5405 H      0  0  0         999    27
    4.0592    3.1855   19.3615 H      0  0  0         999    28
    4.0145   -0.6008   21.3022 H      0  0  0         999    29
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 21  1  0
  5 22  1  0
  6  7  1  0
  6 23  1  0
  6 24  1  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  8 25  1  0
  9 10  1  0
  9 26  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 13 15  2  0
 13 14  1  0
 15 16  1  0
 15 29  1  0
M  END
>  <Name>  (482)
AAR-POS-d2a4d1df-2
 
>  <G-TOT>  (482)
-34.403
 
>  <RESIDUE_1>  (482)
HIS(41)A
 
>  <RESIDUE_2>  (482)
ASN(142)A
 
>  <RESIDUE_3>  (482)
SER(144)A
 
>  <original SMILES>  (482)
CC(=O)NCCc1c[nH]c2ccc(F)cc12
 
>  <ref_mols>  (482)
x0072_0
 
>  <ref_pdb>  (482)
x1093_0
 
$$$$
LON-WEI-d1c9908a-1
  THINK    52020    3D                        LON-WEI-D1C9908A-1(4)
 
 58 60                        999 V2000
    5.7369   -1.1585   18.8500 C      0  0  0         999     1
    6.1253   -0.8089   20.0807 C      0  0  0         999     2
    6.4235   -1.8631   21.1009 C      0  0  0         999     3
    6.3069   -3.0308   20.8145 O      0  0  0           1  1335
    6.8242   -1.5075   22.3454 N      0  0  0         999     5
    7.1175   -2.5148   23.3172 C      0  0  0         999     6
    7.0027   -3.8744   22.9778 C      0  0  0         999     7
    7.2902   -4.8657   23.9338 C      0  0  0         999     8
    7.6928   -4.4985   25.2298 C      0  0  0         999     9
    7.9974   -5.5546   26.2460 C      0  0  0         999    10
    8.5461   -6.9023   25.7962 C      0  0  0         999    11
    7.0429   -5.4826   27.4343 C      0  0  0         999    12
    8.4654   -4.9471   27.5655 C      0  0  0         999    13
    7.8080   -3.1374   25.5705 C      0  0  0         999    14
    7.5214   -2.1460   24.6142 C      0  0  0         999    15
    6.9538   -0.1250   22.6871 C      0  1  0         999    16
    8.3398    0.3442   22.3710 C      0  0  0         999    17
    8.5794    0.7967   21.2768 O      0  0  0           1  1621
    9.3180    0.2621   23.3049 N      0  0  0         999    19
   10.6401    0.7119   22.9971 C      0  0  0         999    20
   11.5439    0.5124   24.2065 C      0  0  0         999    21
   11.1852   -0.0874   21.8210 C      0  0  0         999    22
   10.6009    2.1900   22.6314 C      0  0  0         999    23
    6.6908    0.0523   24.1501 C      0  0  0         999    24
    5.8098   -0.8121   24.8201 C      0  0  0         999    25
    5.5918   -0.5985   26.1924 C      0  0  0         999    26
    6.2710    0.4575   26.8338 C      0  0  0         999    27
    7.1235    1.2873   26.1899 N      0  0  0           1  1823
    7.3256    1.0885   24.8653 C      0  0  0         999    29
    5.5281   -0.4180   18.1354 H      0  0  0         999    30
    5.6407   -2.1732   18.5981 H      0  0  0         999    31
    6.2215    0.2058   20.3325 H      0  0  0         999    32
    6.7021   -4.1499   22.0102 H      0  0  0         999    33
    7.2041   -5.8808   23.6790 H      0  0  0         999    34
    8.7057   -7.5353   26.6565 H      0  0  0         999    35
    9.4838   -6.7539   25.2814 H      0  0  0         999    36
    7.8398   -7.3736   25.1288 H      0  0  0         999    37
    6.9342   -6.4435   27.9154 H      0  0  0         999    38
    6.2101   -4.7953   27.4133 H      0  0  0         999    39
    9.0975   -5.6290   28.1147 H      0  0  0         999    40
    8.6340   -3.8828   27.6367 H      0  0  0         999    41
    8.1078   -2.8622   26.5384 H      0  0  0         999    42
    7.6088   -1.1310   24.8681 H      0  0  0         999    43
    6.2399    0.4542   22.1203 H      0  0  0         999    44
    9.1216   -0.1018   24.1824 H      0  0  0         999    45
   11.1660    1.0754   25.0470 H      0  0  0         999    46
   12.5412    0.8509   23.9680 H      0  0  0         999    47
   11.5733   -0.5365   24.4624 H      0  0  0         999    48
   10.5510    0.0473   20.9571 H      0  0  0         999    49
   12.1835    0.2528   21.5887 H      0  0  0         999    50
   11.2156   -1.1347   22.0831 H      0  0  0         999    51
    9.9618    2.3415   21.7740 H      0  0  0         999    52
   11.5997    2.5276   22.3977 H      0  0  0         999    53
   10.2180    2.7558   23.4679 H      0  0  0         999    54
    5.3284   -1.5943   24.3114 H      0  0  0         999    55
    4.9342   -1.2151   26.7307 H      0  0  0         999    56
    6.1073    0.6068   27.8602 H      0  0  0         999    57
    7.9795    1.7299   24.3520 H      0  0  0         999    58
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 13  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 42  1  0
 15 43  1  0
 16 17  1  0
 16 24  1  0
 16 44  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 45  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 55  1  0
 26 27  1  0
 26 56  1  0
 27 28  2  0
 27 57  1  0
 28 29  1  0
 29 58  1  0
M  END
>  <Name>  (483)
LON-WEI-d1c9908a-1
 
>  <G-TOT>  (483)
-34.315
 
>  <RESIDUE_1>  (483)
GLY(143)A
 
>  <RESIDUE_2>  (483)
GLU(166)A
 
>  <RESIDUE_3>  (483)
GLN(189)A
 
>  <original SMILES>  (483)
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (483)
x0072_0
 
>  <ref_pdb>  (483)
x1093_0
 
$$$$
LON-WEI-adc59df6-79
  THINK    52020    3D                        LON-WEI-ADC59DF6-79(6)
 
 48 49                        999 V2000
    5.5959   -0.6532   18.4742 C      0  0  0         999     1
    5.9933   -0.3790   19.7209 C      0  0  0         999     2
    6.2642   -1.4926   20.6840 C      0  0  0         999     3
    6.1267   -2.6406   20.3340 O      0  0  0           1  1335
    6.6634   -1.2129   21.9483 N      0  0  0         999     5
    6.9179   -2.2766   22.8695 C      0  0  0         999     6
    7.3252   -1.9869   24.1836 C      0  0  0         999     7
    7.5766   -3.0332   25.0901 C      0  0  0         999     8
    7.4209   -4.3699   24.6830 C      0  0  0         999     9
    7.8033   -5.9601   26.0617 I      0  0  0         999    10
    7.0131   -4.6610   23.3676 C      0  0  0         999    11
    6.7986   -6.5087   22.8028 Br     0  0  0         999    12
    6.7607   -3.6146   22.4614 C      0  0  0         999    13
    6.8303    0.1460   22.3612 C      0  1  0         999    14
    8.2393    0.5813   22.1036 C      0  0  0         999    15
    8.5223    1.0813   21.0409 O      0  0  0           1  1621
    9.1898    0.4157   23.0549 N      0  0  0         999    17
   10.5340    0.8334   22.8029 C      0  0  0         999    18
   11.3991    0.5388   24.0214 C      0  0  0         999    19
   11.0813    0.0775   21.5994 C      0  0  0         999    20
   10.5551    2.3289   22.5153 C      0  0  0         999    21
    6.5343    0.2609   23.8242 C      0  0  0         999    22
    5.6200   -0.6150   24.4316 C      0  0  0         999    23
    5.3720   -0.4606   25.8069 C      0  0  0         999    24
    6.0556    0.5501   26.5131 C      0  0  0         999    25
    6.9401    1.3909   25.9293 N      0  0  0           1  1823
    7.1713    1.2493   24.6021 C      0  0  0         999    27
    5.4062    0.1288   17.7997 H      0  0  0         999    28
    5.4734   -1.6505   18.1696 H      0  0  0         999    29
    6.1158    0.6185   20.0255 H      0  0  0         999    30
    7.4419   -0.9891   24.4888 H      0  0  0         999    31
    7.8808   -2.8156   26.0712 H      0  0  0         999    32
    6.4551   -3.8319   21.4806 H      0  0  0         999    33
    6.1517    0.7767   21.8061 H      0  0  0         999    34
    8.9584    0.0138   23.9069 H      0  0  0         999    35
   11.0192    1.0706   24.8812 H      0  0  0         999    36
   12.4133    0.8536   23.8250 H      0  0  0         999    37
   11.3858   -0.5223   24.2218 H      0  0  0         999    38
   10.4745    0.2797   20.7291 H      0  0  0         999    39
   12.0964    0.3935   21.4095 H      0  0  0         999    40
   11.0689   -0.9824   21.8063 H      0  0  0         999    41
    9.9439    2.5477   21.6523 H      0  0  0         999    42
   11.5706    2.6424   22.3237 H      0  0  0         999    43
   10.1706    2.8637   23.3713 H      0  0  0         999    44
    5.1362   -1.3628   23.8755 H      0  0  0         999    45
    4.6891   -1.0876   26.2998 H      0  0  0         999    46
    5.8693    0.6553   27.5411 H      0  0  0         999    47
    7.8504    1.9000   24.1352 H      0  0  0         999    48
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  9 11  2  0
  9 10  1  0
 11 13  1  0
 11 12  1  0
 13 33  1  0
 14 15  1  0
 14 22  1  0
 14 34  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 35  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 24 46  1  0
 25 26  2  0
 25 47  1  0
 26 27  1  0
 27 48  1  0
M  END
>  <Name>  (484)
LON-WEI-adc59df6-79
 
>  <G-TOT>  (484)
-34.03
 
>  <RESIDUE_1>  (484)
GLY(143)A
 
>  <RESIDUE_2>  (484)
GLU(166)A
 
>  <RESIDUE_3>  (484)
GLN(189)A
 
>  <original SMILES>  (484)
C=CC(=O)N(c1ccc(I)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (484)
x0072_0
 
>  <ref_pdb>  (484)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-2
  THINK    52020    3D                        CHR-SOS-70E4C98A-2(1)
 
 50 52                        999 V2000
    8.4521   -6.3836   25.5441 N      0  0  0           1   331
    7.3616   -5.7369   24.4987 S      0  0  0         999     2
    7.7954   -5.9821   23.1582 O      0  0  0         999     3
    6.0770   -6.3301   24.7093 O      0  0  0         999     4
    7.2641   -3.9458   24.7733 C      0  0  0         999     5
    8.3901   -3.2428   25.2362 C      0  0  0         999     6
    8.3151   -1.8544   25.4495 C      0  0  0         999     7
    7.1134   -1.1683   25.1999 C      0  0  0         999     8
    7.0387    0.2206   25.4135 O      0  0  0           1  1823
    5.7300    0.6185   25.0821 C      0  0  0         999    10
    5.1778   -0.2975   23.9981 C      0  0  0         999    11
    6.0400   -0.2223   22.7762 C      0  0  0         999    12
    7.2195    0.0121   22.8934 O      0  0  0         999    13
    5.5018   -0.4174   21.5481 N      0  0  0         999    14
    6.3309   -0.3464   20.3847 C      0  0  0         999    15
    7.7031   -0.0748   20.5099 C      0  0  0         999    16
    8.4725   -0.0085   19.3351 C      0  0  0         999    17
    7.8410   -0.2284   18.0938 C      0  0  0         999    18
    6.5202   -0.4950   17.9733 N      0  0  0           1  1344
    5.7764   -0.5483   19.1042 C      0  0  0         999    20
    4.8458    0.5350   26.3196 C      0  0  0         999    21
    3.4339    0.9979   25.9838 C      0  0  0         999    22
    3.4612    2.4394   25.4920 C      0  0  0         999    23
    4.3271    2.5478   24.2438 C      0  0  0         999    24
    5.7513    2.1051   24.5570 C      0  0  0         999    25
    5.9853   -1.8711   24.7366 C      0  0  0         999    26
    6.0607   -3.2592   24.5218 C      0  0  0         999    27
    8.5158   -7.3714   25.4039 H      0  0  0         999    28
    9.3482   -5.9677   25.3876 H      0  0  0         999    29
    9.2885   -3.7544   25.4228 H      0  0  0         999    30
    9.1572   -1.3304   25.7952 H      0  0  0         999    31
    4.1731    0.0095   23.7470 H      0  0  0         999    32
    5.1611   -1.3144   24.3626 H      0  0  0         999    33
    4.5543   -0.6051   21.4579 H      0  0  0         999    34
    8.1412    0.0745   21.4525 H      0  0  0         999    35
    9.5005    0.2010   19.3811 H      0  0  0         999    36
    8.4237   -0.1832   17.2211 H      0  0  0         999    37
    4.7482   -0.7473   19.0241 H      0  0  0         999    38
    4.8146   -0.4865   26.6690 H      0  0  0         999    39
    5.2546    1.1662   27.0951 H      0  0  0         999    40
    2.8159    0.9325   26.8670 H      0  0  0         999    41
    3.0237    0.3641   25.2116 H      0  0  0         999    42
    2.4557    2.7577   25.2588 H      0  0  0         999    43
    3.8675    3.0741   26.2657 H      0  0  0         999    44
    4.3378    3.5726   23.9026 H      0  0  0         999    45
    3.9186    1.9166   23.4684 H      0  0  0         999    46
    6.3503    2.1609   23.6601 H      0  0  0         999    47
    6.1720    2.7499   25.3141 H      0  0  0         999    48
    5.0872   -1.3595   24.5506 H      0  0  0         999    49
    5.2194   -3.7835   24.1750 H      0  0  0         999    50
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8 26  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 10 25  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 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
 21 40  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
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 27 50  1  0
M  END
>  <Name>  (485)
CHR-SOS-70e4c98a-2
 
>  <G-TOT>  (485)
-33.958
 
>  <RESIDUE_1>  (485)
CYS(44)A
 
>  <RESIDUE_2>  (485)
SER(144)A
 
>  <RESIDUE_3>  (485)
GLN(189)A
 
>  <original SMILES>  (485)
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1
 
>  <ref_mols>  (485)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (485)
x1093_0
 
$$$$
RAF-POL-b61b4b25-2
  THINK    52020    3D                        RAF-POL-B61B4B25-2(1)
 
 35 37                        999 V2000
    6.2644    1.7541   20.3316 C      0  0  0         999     1
    7.0778    0.7328   19.5475 C      0  2  0         999     2
    8.4660    0.8839   19.8561 N      0  0  0         999     3
    9.0110    0.1889   20.8836 C      0  0  0         999     4
    8.3241   -0.5581   21.5391 O      0  0  0           1  1621
   10.3262    0.3319   21.1762 N      0  0  0         999     6
   10.8940   -0.4049   22.2624 C      0  1  0         999     7
   12.0554    0.3480   22.9051 C      0  0  0         999     8
   12.3317   -0.8227   21.9665 C      0  0  0         999     9
   13.2062   -1.1378   20.7564 C      0  0  0         999    10
   13.1715   -2.0968   21.9424 C      0  0  0         999    11
    6.6336   -0.6477   19.9188 C      0  0  0         999    12
    5.5994   -1.2895   19.2148 C      0  0  0         999    13
    5.2250   -2.5947   19.5942 C      0  0  0         999    14
    5.8095   -3.2645   20.6140 N      0  0  0           1  1335
    6.7986   -2.6424   21.2993 C      0  0  0         999    16
    7.4114   -3.3204   22.3689 O      0  0  0           1  1309
    7.2371   -1.3406   20.9806 C      0  0  0         999    18
    6.5774    2.7543   20.0709 H      0  0  0         999    19
    6.4150    1.5959   21.3893 H      0  0  0         999    20
    5.2172    1.6340   20.0971 H      0  0  0         999    21
    6.9257    0.8875   18.4896 H      0  0  0         999    22
    9.0176    1.4837   19.3296 H      0  0  0         999    23
   10.8799    0.9312   20.6516 H      0  0  0         999    24
   10.2640   -1.0390   22.8686 H      0  0  0         999    25
   12.1868    0.0675   23.9396 H      0  0  0         999    26
   12.2832    1.3552   22.5885 H      0  0  0         999    27
   12.6200   -1.5085   19.9283 H      0  0  0         999    28
   14.0923   -0.5500   20.5665 H      0  0  0         999    29
   12.5674   -2.9669   21.7321 H      0  0  0         999    30
   14.0331   -2.1844   22.5875 H      0  0  0         999    31
    5.1141   -0.8048   18.4198 H      0  0  0         999    32
    4.4558   -3.0694   19.0597 H      0  0  0         999    33
    6.9898   -4.1801   22.4374 H      0  0  0         999    34
    8.0093   -0.8926   21.5335 H      0  0  0         999    35
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  2 12  1  0
  2 22  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  7  9  1  0
  7 25  1  0
  8  9  1  0
  8 26  1  0
  8 27  1  0
  9 10  1  0
  9 11  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 17 34  1  0
 18 35  1  0
M  END
>  <Name>  (486)
RAF-POL-b61b4b25-2
 
>  <G-TOT>  (486)
-33.955
 
>  <RESIDUE_1>  (486)
ASN(142)A
 
>  <RESIDUE_2>  (486)
GLY(143)A
 
>  <RESIDUE_3>  (486)
GLU(166)A
 
>  <original SMILES>  (486)
C[C@@H](NC(=O)N[C@H]1CC12CC2)c1ccnc(O)c1
 
>  <ref_mols>  (486)
x0967_0
 
>  <ref_pdb>  (486)
x1093_0
 
$$$$
MAK-UNK-c8c8f7e2-10
  THINK    52020    3D                        MAK-UNK-C8C8F7E2-10(2)
 
 29 30                        999 V2000
    6.8894    1.7364   16.0763 C      0  0  0         999     1
    6.8652    0.8754   17.3006 C      0  0  0         999     2
    7.4520    1.2253   18.2969 O      0  0  0         999  1335
    6.1851   -0.2966   17.2914 N      0  0  0           1  1344
    6.1620   -1.1190   18.4610 C      0  0  0         999     5
    5.4546   -2.3339   18.4781 C      0  0  0         999     6
    5.4721   -3.1159   19.6509 C      0  0  0         999     7
    6.1343   -2.7512   20.7728 N      0  0  0           1  1335
    6.8072   -1.5756   20.7603 C      0  0  0         999     9
    7.5051   -1.1694   21.9405 N      0  0  0         999    10
    7.5385   -1.9338   23.2009 C      0  0  0         999    11
    8.3218   -1.0910   24.2350 C      0  0  0         999    12
    8.5808    0.2769   23.5718 C      0  0  0         999    13
    8.2912    0.0720   22.0657 C      0  0  0         999    14
    8.6427    0.7932   21.1625 O      0  0  0           1  1621
    6.8453   -0.7375   19.6270 C      0  0  0         999    16
    6.3153    1.2675   15.2909 H      0  0  0         999    17
    6.4606    2.7004   16.3073 H      0  0  0         999    18
    7.9100    1.8660   15.7477 H      0  0  0         999    19
    5.7139   -0.5776   16.4914 H      0  0  0         999    20
    4.9221   -2.6534   17.6315 H      0  0  0         999    21
    4.9461   -4.0247   19.6539 H      0  0  0         999    22
    8.0465   -2.8733   23.0408 H      0  0  0         999    23
    6.5332   -2.1115   23.5531 H      0  0  0         999    24
    7.7221   -0.9564   25.1231 H      0  0  0         999    25
    9.2566   -1.5722   24.4818 H      0  0  0         999    26
    9.6144    0.5582   23.7089 H      0  0  0         999    27
    7.9250    1.0289   23.9851 H      0  0  0         999    28
    7.3807    0.1653   19.6548 H      0  0  0         999    29
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  2  0
  5 16  1  0
  6  7  1  0
  6 21  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  9 16  2  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 23  1  0
 11 24  1  0
 12 13  1  0
 12 25  1  0
 12 26  1  0
 13 14  1  0
 13 27  1  0
 13 28  1  0
 14 15  2  0
 16 29  1  0
M  END
>  <Name>  (487)
MAK-UNK-c8c8f7e2-10
 
>  <G-TOT>  (487)
-33.923
 
>  <RESIDUE_1>  (487)
GLY(143)A
 
>  <RESIDUE_2>  (487)
SER(144)A
 
>  <RESIDUE_3>  (487)
GLU(166)A
 
>  <original SMILES>  (487)
CC(=O)Nc1ccnc(N2CCCC2=O)c1
 
>  <ref_mols>  (487)
x0689_0
 
>  <ref_pdb>  (487)
x1093_0
 
$$$$
MAK-UNK-7a704a63-5
  THINK    52020    3D                        MAK-UNK-7A704A63-5(2)
 
 29 30                        999 V2000
    6.8894    1.7364   16.0763 C      0  0  0         999     1
    6.8652    0.8754   17.3006 C      0  0  0         999     2
    7.4520    1.2253   18.2969 O      0  0  0         999  1335
    6.1851   -0.2966   17.2914 N      0  0  0           1  1344
    6.1620   -1.1190   18.4610 C      0  0  0         999     5
    5.4546   -2.3339   18.4781 C      0  0  0         999     6
    5.4721   -3.1159   19.6509 C      0  0  0         999     7
    6.1343   -2.7512   20.7728 N      0  0  0           1  1335
    6.8072   -1.5756   20.7603 C      0  0  0         999     9
    7.5051   -1.1694   21.9405 N      0  0  0         999    10
    7.5385   -1.9338   23.2009 C      0  0  0         999    11
    8.3218   -1.0910   24.2350 C      0  0  0         999    12
    8.5808    0.2769   23.5718 C      0  0  0         999    13
    8.2912    0.0720   22.0657 C      0  0  0         999    14
    8.6427    0.7932   21.1625 O      0  0  0           1  1621
    6.8453   -0.7375   19.6270 C      0  0  0         999    16
    6.3153    1.2675   15.2909 H      0  0  0         999    17
    6.4606    2.7004   16.3073 H      0  0  0         999    18
    7.9100    1.8660   15.7477 H      0  0  0         999    19
    5.7139   -0.5776   16.4914 H      0  0  0         999    20
    4.9221   -2.6534   17.6315 H      0  0  0         999    21
    4.9461   -4.0247   19.6539 H      0  0  0         999    22
    8.0465   -2.8733   23.0408 H      0  0  0         999    23
    6.5332   -2.1115   23.5531 H      0  0  0         999    24
    7.7221   -0.9564   25.1231 H      0  0  0         999    25
    9.2566   -1.5722   24.4818 H      0  0  0         999    26
    9.6144    0.5582   23.7089 H      0  0  0         999    27
    7.9250    1.0289   23.9851 H      0  0  0         999    28
    7.3807    0.1653   19.6548 H      0  0  0         999    29
  1  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  2  0
  5 16  1  0
  6  7  1  0
  6 21  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  9 16  2  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 23  1  0
 11 24  1  0
 12 13  1  0
 12 25  1  0
 12 26  1  0
 13 14  1  0
 13 27  1  0
 13 28  1  0
 14 15  2  0
 16 29  1  0
M  END
>  <Name>  (488)
MAK-UNK-7a704a63-5
 
>  <G-TOT>  (488)
-33.923
 
>  <RESIDUE_1>  (488)
GLY(143)A
 
>  <RESIDUE_2>  (488)
SER(144)A
 
>  <RESIDUE_3>  (488)
GLU(166)A
 
>  <original SMILES>  (488)
CC(=O)Nc1ccnc(N2CCCC2=O)c1
 
>  <ref_mols>  (488)
x0689_0
 
>  <ref_pdb>  (488)
x1093_0
 
$$$$
JOH-MSK-35a8745a-1
  THINK    52020    3D                        JOH-MSK-35A8745A-1(19)
 
 33 34                        999 V2000
    7.6553    1.5199   21.5596 C      0  0  0         999     1
    8.9692    1.9974   21.4002 O      0  0  0           1  1621
    9.8354    0.9554   21.7792 C      0  0  0         999     3
   11.2277    1.1421   21.7221 C      0  0  0         999     4
   12.0943    0.1001   22.1000 C      0  0  0         999     5
   11.5692   -1.1294   22.5353 C      0  0  0         999     6
   12.1668   -2.3184   22.9605 N      0  0  0         999     7
   11.1790   -3.2496   23.2927 C      0  0  0         999     8
    9.9400   -2.6490   23.0686 C      0  0  0         999     9
    8.5986   -3.2775   23.2844 C      0  0  0         999    10
    8.1589   -3.9654   21.9987 C      0  0  0         999    11
    6.8801   -4.5780   22.1846 N      0  0  0           1  1309
    6.5619   -5.6883   21.4761 C      0  0  0         999    13
    7.3561   -6.1540   20.6940 O      0  0  0           1   312
    5.2261   -6.3378   21.6626 C      0  0  0         999    15
   10.1885   -1.3154   22.5922 C      0  0  0         999    16
    9.3086   -0.2748   22.2157 C      0  0  0         999    17
    6.9477    2.2865   21.2802 H      0  0  0         999    18
    7.5107    0.6530   20.9319 H      0  0  0         999    19
    7.4968    1.2451   22.5920 H      0  0  0         999    20
   11.6211    2.0598   21.3972 H      0  0  0         999    21
   13.1339    0.2407   22.0570 H      0  0  0         999    22
   13.1225   -2.4741   23.0167 H      0  0  0         999    23
   11.3403   -4.2248   23.6469 H      0  0  0         999    24
    8.6669   -4.0074   24.0774 H      0  0  0         999    25
    7.8805   -2.5166   23.5525 H      0  0  0         999    26
    8.8825   -4.7212   21.7314 H      0  0  0         999    27
    8.0943   -3.2351   21.2057 H      0  0  0         999    28
    6.2449   -4.2012   22.8134 H      0  0  0         999    29
    5.1500   -7.2030   21.0207 H      0  0  0         999    30
    4.4468   -5.6342   21.4099 H      0  0  0         999    31
    5.1151   -6.6431   22.6926 H      0  0  0         999    32
    8.2695   -0.4186   22.2615 H      0  0  0         999    33
  1  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2  3  1  0
  3  4  2  0
  3 17  1  0
  4  5  1  0
  4 21  1  0
  5  6  2  0
  5 22  1  0
  6 16  1  0
  6  7  1  0
  7  8  1  0
  7 23  1  0
  8  9  2  0
  8 24  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 10 25  1  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 29  1  0
 13 15  1  0
 13 14  2  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 17  2  0
 17 33  1  0
M  END
>  <Name>  (489)
JOH-MSK-35a8745a-1
 
>  <G-TOT>  (489)
-33.91
 
>  <RESIDUE_1>  (489)
HIS(41)A
 
>  <RESIDUE_2>  (489)
ASN(142)A
 
>  <RESIDUE_3>  (489)
GLU(166)A
 
>  <original SMILES>  (489)
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
 
>  <ref_mols>  (489)
x0104_0
 
>  <ref_pdb>  (489)
x1093_0
 
$$$$
LON-WEI-adc59df6-50
  THINK    52020    3D                        LON-WEI-ADC59DF6-50(28)
 
 61 62                        999 V2000
    5.9382   -1.0803   18.8964 C      0  0  0         999     1
    6.3428   -0.7502   20.1272 C      0  0  0         999     2
    6.6062   -1.8187   21.1421 C      0  0  0         999     3
    6.4546   -2.9807   20.8489 O      0  0  0           1  1335
    7.0147   -1.4824   22.3895 N      0  0  0         999     5
    7.2773   -2.5036   23.3555 C      0  0  0         999     6
    7.0887   -3.8556   23.0190 C      0  0  0         999     7
    7.3461   -4.8606   23.9694 C      0  0  0         999     8
    7.7922   -4.5144   25.2569 C      0  0  0         999     9
    8.0659   -5.5842   26.2677 C      0  0  0         999    10
    8.5338   -4.9500   27.5710 C      0  0  0         999    11
    6.7916   -6.3787   26.5209 C      0  0  0         999    12
    9.1485   -6.5162   25.7397 C      0  0  0         999    13
    7.9814   -3.1611   25.5947 C      0  0  0         999    14
    7.7250   -2.1560   24.6440 C      0  0  0         999    15
    7.1830   -0.1063   22.7401 C      0  1  0         999    16
    8.5822    0.3252   22.4290 C      0  0  0         999    17
    8.8380    0.7706   21.3357 O      0  0  0           1  1621
    9.5545    0.2169   23.3666 N      0  0  0         999    19
   10.8893    0.6307   23.0635 C      0  0  0         999    20
   11.7830    0.4070   24.2763 C      0  0  0         999    21
   11.4170   -0.1835   21.8895 C      0  0  0         999    22
   10.8915    2.1090   22.6974 C      0  0  0         999    23
    6.9224    0.0693   24.2038 C      0  0  0         999    24
    7.5473    1.1082   24.9232 C      0  0  0         999    25
    7.3551    1.3100   26.2471 N      0  0  0           1  1823
    6.5234    0.4670   26.9048 C      0  0  0         999    27
    5.8548   -0.5931   26.2589 C      0  0  0         999    28
    6.0505   -0.7991   24.8837 C      0  0  0         999    29
    5.3939   -1.8432   24.2066 O      0  0  0         999  1621
    5.7538   -0.3299   18.1855 H      0  0  0         999    31
    5.8048   -2.0899   18.6408 H      0  0  0         999    32
    6.4762    0.2595   20.3829 H      0  0  0         999    33
    6.7555   -4.1154   22.0577 H      0  0  0         999    34
    7.2048   -5.8700   23.7169 H      0  0  0         999    35
    8.7329   -5.7173   28.3045 H      0  0  0         999    36
    7.7653   -4.2890   27.9437 H      0  0  0         999    37
    9.4359   -4.3844   27.3904 H      0  0  0         999    38
    6.9781   -7.1539   27.2494 H      0  0  0         999    39
    6.0239   -5.7158   26.8920 H      0  0  0         999    40
    6.4602   -6.8283   25.5965 H      0  0  0         999    41
    9.3529   -7.2919   26.4628 H      0  0  0         999    42
   10.0501   -5.9505   25.5568 H      0  0  0         999    43
    8.8146   -6.9662   24.8165 H      0  0  0         999    44
    8.3139   -2.9015   26.5563 H      0  0  0         999    45
    7.8676   -1.1467   24.8957 H      0  0  0         999    46
    6.4867    0.4965   22.1759 H      0  0  0         999    47
    9.3450   -0.1414   24.2433 H      0  0  0         999    48
   11.4173    0.9804   25.1153 H      0  0  0         999    49
   12.7901    0.7184   24.0414 H      0  0  0         999    50
   11.7831   -0.6422   24.5324 H      0  0  0         999    51
   10.7898   -0.0319   21.0234 H      0  0  0         999    52
   12.4250    0.1295   21.6609 H      0  0  0         999    53
   11.4180   -1.2311   22.1519 H      0  0  0         999    54
   10.2600    2.2776   21.8377 H      0  0  0         999    55
   11.9000    2.4195   22.4673 H      0  0  0         999    56
   10.5210    2.6852   23.5324 H      0  0  0         999    57
    8.1925    1.7561   24.4071 H      0  0  0         999    58
    6.3710    0.6083   27.9340 H      0  0  0         999    59
    5.2151   -1.2240   26.8024 H      0  0  0         999    60
    5.6701   -1.7987   23.2882 H      0  0  0         999    61
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 15 46  1  0
 16 17  1  0
 16 24  1  0
 16 47  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 27 28  2  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 29 30  1  0
 30 61  1  0
M  END
>  <Name>  (490)
LON-WEI-adc59df6-50
 
>  <G-TOT>  (490)
-33.897
 
>  <RESIDUE_1>  (490)
GLY(143)A
 
>  <RESIDUE_2>  (490)
GLU(166)A
 
>  <RESIDUE_3>  (490)
GLN(189)A
 
>  <original SMILES>  (490)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1O
 
>  <ref_mols>  (490)
x0072_0
 
>  <ref_pdb>  (490)
x1093_0
 
$$$$
NAU-LAT-81109c57-4
  THINK    52020    3D                        NAU-LAT-81109C57-4(20)
 
 41 43                        999 V2000
    6.4103   -5.7568   24.9951 C      0  0  0         999     1
    7.5237   -5.3959   24.1392 N      0  0  0         999  1621
    8.7889   -5.6430   24.8547 C      0  0  0         999     3
    9.6408   -6.5917   23.9785 C      0  0  0         999     4
    8.8900   -6.7349   22.6392 C      0  0  0         999     5
    7.4644   -6.1927   22.8997 C      0  1  0         999     6
    7.0439   -5.3179   21.7601 C      0  0  0         999     7
    7.4662   -5.5420   20.6507 O      0  0  0           1   312
    6.1959   -4.2824   21.9713 N      0  0  0           1  1309
    5.7976   -3.4501   20.8788 C      0  0  0         999    10
    6.7600   -2.2766   20.7512 C      0  0  0         999    11
    6.3487   -1.3990   19.6103 C      0  0  0         999    12
    6.7664   -1.5262   18.2861 C      0  0  0         999    13
    6.1514   -0.5060   17.5563 N      0  0  0           1  1344
    5.3442    0.2585   18.4033 C      0  0  0         999    15
    4.5217    1.3759   18.1764 C      0  0  0         999    16
    3.8100    1.9551   19.2431 C      0  0  0         999    17
    3.9203    1.4172   20.5373 C      0  0  0         999    18
    3.2221    1.9856   21.5832 F      0  0  0         999    19
    4.7436    0.2984   20.7655 C      0  0  0         999    20
    5.4545   -0.2814   19.6987 C      0  0  0         999    21
    5.4770   -5.5799   24.4813 H      0  0  0         999    22
    6.4832   -6.8024   25.2555 H      0  0  0         999    23
    6.4423   -5.1605   25.8950 H      0  0  0         999    24
    8.5817   -6.1155   25.8035 H      0  0  0         999    25
    9.3139   -4.7122   25.0113 H      0  0  0         999    26
   10.6120   -6.1522   23.8055 H      0  0  0         999    27
    9.7435   -7.5545   24.4569 H      0  0  0         999    28
    8.8380   -7.7770   22.3605 H      0  0  0         999    29
    9.3792   -6.1598   21.8670 H      0  0  0         999    30
    6.7701   -7.0117   23.0164 H      0  0  0         999    31
    5.8589   -4.1057   22.8636 H      0  0  0         999    32
    4.7996   -3.0776   21.0569 H      0  0  0         999    33
    5.8089   -4.0258   19.9651 H      0  0  0         999    34
    6.7488   -1.7032   21.6663 H      0  0  0         999    35
    7.7580   -2.6496   20.5744 H      0  0  0         999    36
    7.4218   -2.2540   17.9075 H      0  0  0         999    37
    6.2670   -0.3515   16.6057 H      0  0  0         999    38
    4.4385    1.7785   17.2102 H      0  0  0         999    39
    3.1961    2.7896   19.0723 H      0  0  0         999    40
    4.8272   -0.1035   21.7319 H      0  0  0         999    41
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3 25  1  0
  3 26  1  0
  4  5  1  0
  4 27  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 10 33  1  0
 10 34  1  0
 11 12  1  0
 11 35  1  0
 11 36  1  0
 12 13  2  0
 12 21  1  0
 13 14  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 18 20  2  0
 18 19  1  0
 20 21  1  0
 20 41  1  0
M  END
>  <Name>  (491)
NAU-LAT-81109c57-4
 
>  <G-TOT>  (491)
-33.884
 
>  <RESIDUE_1>  (491)
HIS(41)A
 
>  <RESIDUE_2>  (491)
ASN(142)A
 
>  <RESIDUE_3>  (491)
SER(144)A
 
>  <original SMILES>  (491)
CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12
 
>  <ref_mols>  (491)
x0104_0
 
>  <ref_pdb>  (491)
x1093_0
 
$$$$
NIM-UNI-05f93fcc-17
  THINK    52020    3D                        NIM-UNI-05F93FCC-17(47)
 
 38 40                        999 V2000
    9.5740    1.6368   21.1967 O      0  0  0           1  1621
    9.3031    1.1267   22.2577 C      0  0  0         999     2
    8.2489    0.2807   22.3535 N      0  0  0         999     3
    7.4047   -0.0477   21.1956 C      0  0  0         999     4
    7.2388   -1.5734   21.0259 C      0  0  0         999     5
    6.8981   -2.2079   22.3053 N      0  0  0         999     6
    6.8563   -3.8368   22.0949 S      0  0  0         999     7
    5.8567   -4.1572   21.1236 O      0  0  0           1  1335
    8.1326   -4.2982   21.6439 O      0  0  0         999  1823
    6.4349   -4.6402   23.6670 C      0  0  0         999    10
    7.5668   -5.1212   24.8099 S      0  0  0         999    11
    6.4058   -5.7227   25.8638 C      0  0  0         999    12
    5.1334   -5.5694   25.3667 C      0  0  0         999    13
    5.1501   -4.9277   24.0646 C      0  0  0         999    14
    6.7190   -6.3505   27.1862 C      0  0  0         999    15
    7.9823   -6.5347   27.7623 N      0  0  0           3   331
    7.8068   -7.1590   28.9988 C      0  0  0         999    17
    6.4997   -7.3704   29.2172 N      0  0  0         999    18
    5.8157   -6.8773   28.1083 C      0  0  0         999    19
    7.7893   -1.8983   23.4295 C      0  0  0         999    20
    7.8799   -0.3650   23.6224 C      0  0  0         999    21
   10.1318    1.4292   23.4672 C      0  0  0         999    22
   11.8126    1.7633   22.9747 Cl     0  0  0         999    23
    7.8511    0.3631   20.3021 H      0  0  0         999    24
    6.4303    0.3966   21.3359 H      0  0  0         999    25
    6.4542   -1.7695   20.3100 H      0  0  0         999    26
    8.1648   -1.9914   20.6593 H      0  0  0         999    27
    4.2617   -5.8768   25.8648 H      0  0  0         999    28
    4.2921   -4.7113   23.4994 H      0  0  0         999    29
    8.8307   -6.2743   27.3707 H      0  0  0         999    30
    8.5802   -7.4230   29.6579 H      0  0  0         999    31
    4.7732   -6.8991   27.9852 H      0  0  0         999    32
    7.4005   -2.3503   24.3300 H      0  0  0         999    33
    8.7738   -2.2930   23.2262 H      0  0  0         999    34
    8.6278   -0.1415   24.3688 H      0  0  0         999    35
    6.9225    0.0119   23.9508 H      0  0  0         999    36
    9.7272    2.2941   23.9720 H      0  0  0         999    37
   10.1146    0.5813   24.1362 H      0  0  0         999    38
  1  2  2  0
  2 22  1  0
  2  3  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  4 24  1  0
  4 25  1  0
  5  6  1  0
  5 26  1  0
  5 27  1  0
  6 20  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 28  1  0
 14 29  1  0
 15 19  2  0
 15 16  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 19 32  1  0
 20 21  1  0
 20 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
M  END
>  <Name>  (492)
NIM-UNI-05f93fcc-17
 
>  <G-TOT>  (492)
-33.782
 
>  <RESIDUE_1>  (492)
CYS(44)A
 
>  <RESIDUE_2>  (492)
GLY(143)A
 
>  <RESIDUE_3>  (492)
GLU(166)A
 
>  <original SMILES>  (492)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1
 
>  <ref_mols>  (492)
x0769_0
 
>  <ref_pdb>  (492)
x1093_0
 
$$$$
TRY-UNI-2eddb1ff-1
  THINK    52020    3D                        TRY-UNI-2EDDB1FF-1(59)
 
 31 32                        999 V2000
    5.7797   -6.2570   20.9027 C      0  0  0         999     1
    6.9558   -6.3533   21.8240 C      0  0  0         999     2
    7.6618   -7.5600   21.9732 C      0  0  0         999     3
    8.7703   -7.5976   22.8434 C      0  0  0         999     4
    9.1891   -6.5252   23.5538 N      0  0  0         999  1344
    8.5027   -5.3652   23.4185 C      0  0  0         999     6
    7.3870   -5.2413   22.5652 C      0  0  0         999     7
    6.6997   -3.9921   22.4554 N      0  0  0           1  1309
    7.1238   -2.9205   23.1679 C      0  0  0         999     9
    8.0827   -3.0203   23.8959 O      0  0  0         999  1621
    6.4043   -1.6128   23.0529 C      0  0  0         999    11
    6.9976   -0.8077   21.9390 C      0  0  0         999    12
    8.0663    0.0780   22.1854 C      0  0  0         999    13
    8.6364    0.8352   21.2200 N      0  0  0           1  1621
    8.1485    0.7329   19.9604 C      0  0  0         999    15
    7.0862   -0.1328   19.6284 C      0  0  0         999    16
    6.5889   -0.2096   18.2185 C      0  0  0         999    17
    6.1737   -0.2738   17.0412 N      0  0  0           1  1344
    6.4981   -0.9223   20.6298 C      0  0  0         999    19
    5.3795   -5.2542   20.9302 H      0  0  0         999    20
    5.0189   -6.9556   21.2180 H      0  0  0         999    21
    6.0907   -6.4932   19.8958 H      0  0  0         999    22
    7.3683   -8.4189   21.4453 H      0  0  0         999    23
    9.2959   -8.5009   22.9449 H      0  0  0         999    24
    8.8130   -4.5270   23.9696 H      0  0  0         999    25
    5.9298   -3.9119   21.8708 H      0  0  0         999    26
    5.3599   -1.7950   22.8470 H      0  0  0         999    27
    6.4982   -1.0676   23.9805 H      0  0  0         999    28
    8.4375    0.1537   23.1647 H      0  0  0         999    29
    8.5774    1.3202   19.2031 H      0  0  0         999    30
    5.7092   -1.5786   20.4074 H      0  0  0         999    31
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 26  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  2  0
 15 30  1  0
 16 17  1  0
 16 19  1  0
 17 18  3  0
 19 31  1  0
M  END
>  <Name>  (493)
TRY-UNI-2eddb1ff-1
 
>  <G-TOT>  (493)
-33.68
 
>  <RESIDUE_1>  (493)
ASN(142)A
 
>  <RESIDUE_2>  (493)
SER(144)A
 
>  <RESIDUE_3>  (493)
GLU(166)A
 
>  <original SMILES>  (493)
Cc1ccncc1NC(=O)Cc1cncc(C#N)c1
 
>  <ref_mols>  (493)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (493)
x1093_0
 
$$$$
PET-SGC-175e168c-1
  THINK    52020    3D                        PET-SGC-175E168C-1(11)
 
 39 40                        999 V2000
    6.6161   -0.7622   17.4443 C      0  0  0         999     1
    6.7783   -1.1030   18.9198 C      0  0  0         999     2
    7.7214   -0.2107   19.5189 N      0  0  0         999     3
    7.6043    0.1294   20.9030 C      0  0  0         999     4
    8.5104    0.9782   21.4448 N      0  0  0           1  1621
    8.3795    1.2963   22.7532 C      0  0  0         999     6
    7.3517    0.7846   23.5713 C      0  0  0         999     7
    7.2566    1.1820   25.0114 C      0  0  0         999     8
    7.1771    1.5138   26.2139 N      0  0  0           1  1823
    6.4176   -0.1050   23.0122 C      0  0  0         999    10
    6.5500   -0.4314   21.6527 C      0  0  0         999    11
    5.5788   -1.3680   21.0043 C      0  0  0         999    12
    6.0691   -2.7758   21.1414 C      0  0  0         999    13
    5.7754   -3.5927   20.3014 O      0  0  0           1  1335
    6.8366   -3.1311   22.2000 N      0  0  0         999    15
    7.3022   -4.4773   22.3257 C      0  0  0         999    16
    8.1022   -4.8594   23.4219 C      0  0  0         999    17
    8.5765   -6.1153   23.5885 N      0  0  0         999    18
    8.2653   -7.0423   22.6511 C      0  0  0         999    19
    7.4663   -6.7442   21.5282 C      0  0  0         999    20
    6.9699   -5.4418   21.3583 C      0  0  0         999    21
    6.1126   -5.0906   20.1823 C      0  0  0         999    22
    5.9045   -1.4331   16.9862 H      0  0  0         999    23
    7.5703   -0.8585   16.9476 H      0  0  0         999    24
    6.2633    0.2541   17.3482 H      0  0  0         999    25
    7.1336   -2.1183   19.0163 H      0  0  0         999    26
    5.8250   -1.0066   19.4182 H      0  0  0         999    27
    8.4407    0.1638   18.9867 H      0  0  0         999    28
    9.0768    1.9555   23.1796 H      0  0  0         999    29
    5.6443   -0.5130   23.5936 H      0  0  0         999    30
    4.6158   -1.2753   21.4846 H      0  0  0         999    31
    5.4841   -1.1202   19.9574 H      0  0  0         999    32
    7.0704   -2.4723   22.8725 H      0  0  0         999    33
    8.3411   -4.1348   24.1431 H      0  0  0         999    34
    8.6329   -8.0192   22.7648 H      0  0  0         999    35
    7.2440   -7.4909   20.8242 H      0  0  0         999    36
    5.8358   -4.0480   20.2346 H      0  0  0         999    37
    6.6630   -5.2704   19.2707 H      0  0  0         999    38
    5.2215   -5.7007   20.1913 H      0  0  0         999    39
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  4 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  8  9  3  0
 10 11  2  0
 10 30  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 12 32  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  2  0
 19 35  1  0
 20 21  1  0
 20 36  1  0
 21 22  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
M  END
>  <Name>  (494)
PET-SGC-175e168c-1
 
>  <G-TOT>  (494)
-33.617
 
>  <RESIDUE_1>  (494)
GLY(143)A
 
>  <RESIDUE_2>  (494)
GLU(166)A
 
>  <RESIDUE_3>  (494)
GLN(189)A
 
>  <original SMILES>  (494)
CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C
 
>  <ref_mols>  (494)
x0107_0,x0305_0
 
>  <ref_pdb>  (494)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-21
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-21(1)
 
 60 62                        999 V2000
    6.1868   -0.9028   19.5127 C      0  0  0         999     1
    5.1451   -0.3897   20.1755 C      0  0  0         999     2
    5.0469   -0.5561   21.6599 C      0  0  0         999     3
    4.1057   -0.0930   22.2586 O      0  0  0         999     4
    6.0139   -1.2265   22.3319 N      0  0  0         999     5
    5.9085   -1.3788   23.7500 C      0  2  0         999     6
    7.3221   -1.4510   24.3557 C      0  0  0         999     7
    7.3622   -1.2597   25.8851 C      0  0  0         999     8
    6.5660   -0.0979   26.3026 N      0  0  0           1  1823
    6.5923   -0.0082   27.7496 C      0  0  0         999    10
    8.0148    0.1577   28.2758 C      0  0  0         999    11
    7.3193   -1.1967   28.3726 C      0  0  0         999    12
    5.1692   -0.0825   25.8527 C      0  0  0         999    13
    5.0740   -0.2206   24.3199 C      0  0  0         999    14
    7.1306   -1.7774   21.6289 C      0  1  0         999    15
    7.6214   -2.9987   22.3419 C      0  0  0         999    16
    8.7914   -3.2932   22.2806 O      0  0  0         999    17
    6.7600   -3.7680   23.0505 N      0  0  0           1  1309
    7.2348   -4.9334   23.7295 C      0  0  0         999    19
    6.0770   -5.6166   24.4458 C      0  0  0         999    20
    7.8420   -5.8962   22.7175 C      0  0  0         999    21
    8.2945   -4.5317   24.7468 C      0  0  0         999    22
    8.2292   -0.7623   21.5675 C      0  0  0         999    23
    9.1988   -0.7072   22.5818 C      0  0  0         999    24
   10.2053    0.2691   22.4804 C      0  0  0         999    25
   10.2051    1.1349   21.3678 C      0  0  0         999    26
    9.2740    1.0789   20.3879 N      0  0  0           1  1621
    8.2979    0.1453   20.4906 C      0  0  0         999    28
    6.2556   -0.7862   18.4715 H      0  0  0         999    29
    6.9359   -1.4225   20.0335 H      0  0  0         999    30
    4.3959    0.1299   19.6548 H      0  0  0         999    31
    5.3969   -2.3068   23.9590 H      0  0  0         999    32
    7.7619   -2.4063   24.1093 H      0  0  0         999    33
    7.9231   -0.6762   23.9030 H      0  0  0         999    34
    8.3861   -1.1210   26.1997 H      0  0  0         999    35
    6.9663   -2.1453   26.3600 H      0  0  0         999    36
    5.7684    0.4525   28.2744 H      0  0  0         999    37
    8.0293    0.6658   29.2288 H      0  0  0         999    38
    8.8315    0.2936   27.5824 H      0  0  0         999    39
    6.9713   -1.3939   29.3759 H      0  0  0         999    40
    7.6462   -2.0141   27.7473 H      0  0  0         999    41
    4.7074    0.8456   26.1561 H      0  0  0         999    42
    4.6420   -0.9048   26.3136 H      0  0  0         999    43
    4.0397   -0.3619   24.0426 H      0  0  0         999    44
    5.4219    0.6994   23.8743 H      0  0  0         999    45
    6.8293   -2.0427   20.6262 H      0  0  0         999    46
    5.8212   -3.5281   23.0973 H      0  0  0         999    47
    5.6390   -4.9418   25.1663 H      0  0  0         999    48
    6.4403   -6.4973   24.9544 H      0  0  0         999    49
    5.3281   -5.9039   23.7227 H      0  0  0         999    50
    8.6646   -5.4213   22.2035 H      0  0  0         999    51
    8.2004   -6.7762   23.2309 H      0  0  0         999    52
    7.0883   -6.1828   21.9991 H      0  0  0         999    53
    9.1202   -4.0461   24.2478 H      0  0  0         999    54
    8.6531   -5.4131   25.2576 H      0  0  0         999    55
    7.8613   -3.8525   25.4659 H      0  0  0         999    56
    9.1728   -1.3751   23.3916 H      0  0  0         999    57
   10.9451    0.3521   23.2211 H      0  0  0         999    58
   10.9635    1.8575   21.2963 H      0  0  0         999    59
    7.5650    0.0957   19.7403 H      0  0  0         999    60
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 14  1  0
  6 32  1  0
  7  8  1  0
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  8 36  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  1  0
 10 37  1  0
 11 12  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 14  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 23  1  0
 15 46  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 57  1  0
 25 26  1  0
 25 58  1  0
 26 27  2  0
 26 59  1  0
 27 28  1  0
 28 60  1  0
M  END
>  <Name>  (495)
ERI-UCB-fbdd3ea1-21
 
>  <G-TOT>  (495)
-33.609
 
>  <RESIDUE_1>  (495)
ASN(142)A
 
>  <RESIDUE_2>  (495)
GLU(166)A
 
>  <RESIDUE_3>  (495)
GLN(189)A
 
>  <original SMILES>  (495)
C=CC(=O)N(C1CCN(C2CC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (495)
x0072_0
 
>  <ref_pdb>  (495)
x1093_0
 
$$$$
CHR-SOS-6c45c019-15
  THINK    52020    3D                        CHR-SOS-6C45C019-15(4)
 
 42 44                        999 V2000
    6.7008    1.1644   21.1682 C      0  0  0         999     1
    6.5196    0.6727   19.7659 C      0  0  0         999     2
    5.2511    0.6645   19.1596 C      0  0  0         999     3
    5.1333    0.2037   17.8325 C      0  0  0         999     4
    6.1857   -0.2417   17.1085 N      0  0  0           1  1344
    7.4063   -0.2440   17.6959 C      0  0  0         999     6
    7.6115    0.2056   19.0164 C      0  0  0         999     7
    8.9220    0.1862   19.5884 N      0  0  0         999     8
    9.1140    0.6213   20.8572 C      0  0  0         999     9
    8.1807    1.0399   21.4999 O      0  0  0           1  1621
   10.3528    0.5869   21.4050 N      0  0  0         999  1309
   10.5562    1.0505   22.7424 C      0  0  0         999    12
    9.3723    0.8806   23.6427 C      0  0  0         999    13
    8.4138    0.7430   24.3716 C      0  0  0         999    14
    7.2299    0.5730   25.2719 C      0  0  0         999    15
    7.0254    1.1586   26.5276 N      0  0  0           1  1823
    5.7890    0.7255   27.0104 C      0  0  0         999    17
    5.2181   -0.0979   26.1178 N      0  0  0         999    18
    6.0945   -0.2020   25.0400 C      0  0  0         999    19
    3.9501   -0.7459   26.2484 C      0  0  0         999    20
   11.8842    0.4932   23.3181 C      0  0  0         999    21
   12.4825    1.9220   23.3158 C      0  0  0         999    22
   11.1586    2.4776   22.7398 C      0  0  0         999    23
    7.7416    1.0894   21.4465 H      0  0  0         999    24
    6.1057    0.5626   21.8390 H      0  0  0         999    25
    6.3843    2.1950   21.2322 H      0  0  0         999    26
    4.4056    0.9963   19.6864 H      0  0  0         999    27
    4.1835    0.2062   17.3848 H      0  0  0         999    28
    8.2305   -0.5938   17.1473 H      0  0  0         999    29
    9.6735   -0.1385   19.0681 H      0  0  0         999    30
   11.1016    0.2479   20.8901 H      0  0  0         999    31
    5.3694    1.0022   27.9323 H      0  0  0         999    32
    5.9248   -0.7794   24.1796 H      0  0  0         999    33
    3.7669   -1.3426   25.3670 H      0  0  0         999    34
    3.1741   -0.0011   26.3459 H      0  0  0         999    35
    3.9553   -1.3810   27.1219 H      0  0  0         999    36
   11.7427    0.1415   24.3293 H      0  0  0         999    37
   12.3933   -0.2048   22.6700 H      0  0  0         999    38
   13.2767    2.0008   22.5882 H      0  0  0         999    39
   12.7360    2.3005   24.2950 H      0  0  0         999    40
   10.6601    3.1023   23.4662 H      0  0  0         999    41
   11.2504    2.9207   21.7592 H      0  0  0         999    42
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 21  1  0
 12 23  1  0
 13 14  3  0
 14 15  1  0
 15 19  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 32  1  0
 18 19  1  0
 18 20  1  0
 19 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <Name>  (496)
CHR-SOS-6c45c019-15
 
>  <G-TOT>  (496)
-33.571
 
>  <RESIDUE_1>  (496)
SER(144)A
 
>  <RESIDUE_2>  (496)
GLU(166)A
 
>  <RESIDUE_3>  (496)
GLN(189)A
 
>  <original SMILES>  (496)
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1
 
>  <ref_mols>  (496)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (496)
x1093_0
 
$$$$
MAR-UNI-9ca61fdc-1
  THINK    52020    3D                        MAR-UNI-9CA61FDC-1(33)
 
 34 35                        999 V2000
    2.7087    3.1502   21.0321 C      0  0  0         999     1
    2.9647    1.8022   21.3442 O      0  0  0         999  1628
    3.8245    1.3045   20.3481 C      0  0  0         999     3
    4.2458    2.1413   19.2997 C      0  0  0         999     4
    5.1049    1.6436   18.3029 C      0  0  0         999     5
    5.5434    0.3087   18.3535 C      0  0  0         999     6
    6.3753   -0.4481   17.5248 N      0  0  0           1  1344
    6.4941   -1.7443   18.0337 C      0  0  0         999     8
    5.7231   -1.8148   19.1940 C      0  0  0         999     9
    5.5491   -3.0154   20.0709 C      0  0  0         999    10
    6.6246   -3.0038   21.1492 C      0  0  0         999    11
    6.4665   -4.1527   22.0195 N      0  0  0           1  1309
    6.5967   -5.5396   21.1484 S      0  0  0         999    13
    5.5741   -5.5617   20.1491 O      0  0  0         999    14
    7.8821   -5.5989   20.5247 O      0  0  0           1   312
    6.3829   -6.9679   22.2478 C      0  0  0         999    16
    5.1262   -0.5219   19.3928 C      0  0  0         999    17
    4.2638   -0.0319   20.4002 C      0  0  0         999    18
    2.0492    3.5811   21.7710 H      0  0  0         999    19
    3.6393    3.6978   21.0197 H      0  0  0         999    20
    2.2444    3.2106   20.0589 H      0  0  0         999    21
    3.9190    3.1384   19.2608 H      0  0  0         999    22
    5.4187    2.2696   17.5205 H      0  0  0         999    23
    6.8053   -0.1230   16.7183 H      0  0  0         999    24
    7.0612   -2.5240   17.6178 H      0  0  0         999    25
    4.5744   -2.9835   20.5350 H      0  0  0         999    26
    5.6394   -3.9137   19.4782 H      0  0  0         999    27
    6.5379   -2.0985   21.7319 H      0  0  0         999    28
    7.5987   -3.0383   20.6840 H      0  0  0         999    29
    7.1764   -4.1355   22.7237 H      0  0  0         999    30
    6.4670   -7.8845   21.6829 H      0  0  0         999    31
    5.4083   -6.9207   22.7107 H      0  0  0         999    32
    7.1443   -6.9478   23.0133 H      0  0  0         999    33
    3.9533   -0.6604   21.1819 H      0  0  0         999    34
  1  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  3  4  2  0
  3 18  1  0
  4  5  1  0
  4 22  1  0
  5  6  2  0
  5 23  1  0
  6 17  1  0
  6  7  1  0
  7  8  1  0
  7 24  1  0
  8  9  2  0
  8 25  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 10 26  1  0
 10 27  1  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 16  1  0
 13 14  2  0
 13 15  2  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 18  2  0
 18 34  1  0
M  END
>  <Name>  (497)
MAR-UNI-9ca61fdc-1
 
>  <G-TOT>  (497)
-33.487
 
>  <RESIDUE_1>  (497)
HIS(41)A
 
>  <RESIDUE_2>  (497)
ASN(142)A
 
>  <RESIDUE_3>  (497)
SER(144)A
 
>  <original SMILES>  (497)
COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1
 
>  <ref_mols>  (497)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (497)
x1093_0
 
$$$$
SCO-VAN-260d9628-8
  THINK    52020    3D                        SCO-VAN-260D9628-8(1)
 
 37 39                        999 V2000
    6.0635   -1.6714   18.0070 C      0  0  0         999     1
    5.6370   -0.2795   18.3549 C      0  0  0         999     2
    6.1473    0.6654   17.8015 O      0  0  0           1  1344
    4.6777   -0.0788   19.2910 N      0  0  0         999     4
    4.2788    1.2558   19.6145 C      0  0  0         999     5
    5.1352    1.7656   20.7316 C      0  0  0         999     6
    4.7531    2.6927   21.7002 C      0  0  0         999     7
    5.8499    2.8896   22.5428 N      0  0  0           3  1628
    6.9169    2.0914   22.1215 C      0  0  0         999     9
    8.2215    1.9122   22.6144 C      0  0  0         999    10
    8.6744    2.6683   23.8244 C      0  0  0         999    11
    7.5043    2.9334   24.7197 C      0  0  0         999    12
    7.3730    4.0375   25.5666 N      0  0  0         999    13
    6.1537    3.9155   26.2338 N      0  0  0         999    14
    5.5297    2.7053   25.7713 C      0  0  0         999    15
    4.2033    2.1729   26.2169 C      0  0  0         999    16
    6.3777    2.1151   24.8347 O      0  0  0           1  1823
    9.1021    1.0231   21.9705 C      0  0  0         999    18
    8.6787    0.3124   20.8337 C      0  0  0         999    19
    9.5426   -0.5598   20.2028 F      0  0  0         999    20
    7.3724    0.4910   20.3397 C      0  0  0         999    21
    6.4918    1.3795   20.9840 C      0  0  0         999    22
    5.5036   -2.3816   18.5973 H      0  0  0         999    23
    5.8785   -1.8517   16.9582 H      0  0  0         999    24
    7.1179   -1.7860   18.2113 H      0  0  0         999    25
    4.2653   -0.8347   19.7380 H      0  0  0         999    26
    3.2444    1.2566   19.9257 H      0  0  0         999    27
    4.3971    1.8900   18.7484 H      0  0  0         999    28
    3.8147    3.1569   21.7816 H      0  0  0         999    29
    5.8681    3.4899   23.3048 H      0  0  0         999    30
    9.4094    2.0836   24.3581 H      0  0  0         999    31
    9.1140    3.6063   23.5187 H      0  0  0         999    32
    3.9997    1.2491   25.6953 H      0  0  0         999    33
    3.4314    2.8925   25.9870 H      0  0  0         999    34
    4.2246    1.9911   27.2813 H      0  0  0         999    35
   10.0762    0.8901   22.3394 H      0  0  0         999    36
    7.0556   -0.0388   19.4902 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  9 10  1  0
  9 22  2  0
 10 11  1  0
 10 18  2  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 19  1  0
 18 36  1  0
 19 21  2  0
 19 20  1  0
 21 22  1  0
 21 37  1  0
M  END
>  <Name>  (498)
SCO-VAN-260d9628-8
 
>  <G-TOT>  (498)
-33.453
 
>  <RESIDUE_1>  (498)
SER(144)A
 
>  <RESIDUE_2>  (498)
GLU(166)A
 
>  <RESIDUE_3>  (498)
GLN(189)A
 
>  <original SMILES>  (498)
CC(=O)NCc1c[nH]c2c(Cc3nnc(C)o3)cc(F)cc12
 
>  <ref_mols>  (498)
x0072_0,x0397_0
 
>  <ref_pdb>  (498)
x1093_0
 
$$$$
ANN-UNI-26382800-5
  THINK    52020    3D                        ANN-UNI-26382800-5(24)
 
 29 30                        999 V2000
    5.7482    0.6055   16.7328 N      0  0  0           1  1344
    5.9932   -0.0074   17.7943 C      0  0  0         999     2
    6.2868   -0.7414   19.0656 C      0  0  0         999     3
    7.0035   -0.1066   20.0952 C      0  0  0         999     4
    7.2805   -0.7964   21.2898 C      0  0  0         999     5
    6.8408   -2.1215   21.4557 C      0  0  0         999     6
    6.1232   -2.7579   20.4254 C      0  0  0         999     7
    5.6554   -4.1692   20.6004 C      0  0  0         999     8
    6.6043   -4.9074   21.4925 C      0  0  0         999     9
    7.5335   -5.5071   21.0064 O      0  0  0           1   312
    6.4223   -4.9028   22.8352 N      0  0  0           1  1309
    7.3319   -5.6097   23.6824 C      0  0  0         999    12
    7.1568   -5.5955   25.0757 C      0  0  0         999    13
    8.0822   -6.3014   25.8644 C      0  0  0         999    14
    9.1294   -6.9976   25.2271 C      0  0  0         999    15
    9.2956   -7.0156   23.8846 N      0  0  0         999  1344
    8.4104   -6.3269   23.1250 C      0  0  0         999    17
    5.8453   -2.0678   19.2312 C      0  0  0         999    18
    7.3324    0.8831   19.9725 H      0  0  0         999    19
    7.8158   -0.3212   22.0580 H      0  0  0         999    20
    7.0477   -2.6360   22.3473 H      0  0  0         999    21
    5.6165   -4.6561   19.6371 H      0  0  0         999    22
    4.6706   -4.1696   21.0438 H      0  0  0         999    23
    5.6750   -4.4200   23.2217 H      0  0  0         999    24
    6.3590   -5.0733   25.5152 H      0  0  0         999    25
    7.9947   -6.3100   26.9107 H      0  0  0         999    26
    9.8130   -7.5272   25.8227 H      0  0  0         999    27
    8.5320   -6.3269   22.0820 H      0  0  0         999    28
    5.3087   -2.5422   18.4634 H      0  0  0         999    29
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 19  1  0
  5  6  1  0
  5 20  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 22  1  0
  8 23  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 25  1  0
 14 15  1  0
 14 26  1  0
 15 16  2  0
 15 27  1  0
 16 17  1  0
 17 28  1  0
 18 29  1  0
M  END
>  <Name>  (499)
ANN-UNI-26382800-5
 
>  <G-TOT>  (499)
-33.363
 
>  <RESIDUE_1>  (499)
HIS(41)A
 
>  <RESIDUE_2>  (499)
ASN(142)A
 
>  <RESIDUE_3>  (499)
SER(144)A
 
>  <original SMILES>  (499)
N#Cc1cccc(CC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (499)
x0104_0,x0305_0,x0434_0,x0678_0,x1093_0,x1249_0
 
>  <ref_pdb>  (499)
x1093_0
 
$$$$
PET-SGC-908c18f3-1
  THINK    52020    3D                        PET-SGC-908C18F3-1(1)
 
 48 50                        999 V2000
    6.0040   -6.6781   22.2340 N      0  0  0           1  1309
    7.4699   -5.9934   21.9480 S      0  0  0         999     2
    8.4942   -6.9609   22.1926 O      0  0  0         999     3
    7.5397   -5.5456   20.5918 O      0  0  0           1   312
    7.6997   -4.5877   23.0729 C      0  0  0         999     5
    7.0928   -4.5951   24.3413 C      0  0  0         999     6
    7.2701   -3.5054   25.2135 C      0  0  0         999     7
    8.0544   -2.4076   24.8182 C      0  0  0         999     8
    8.2262   -1.3131   25.8358 C      0  0  0         999     9
    8.7992   -0.0102   25.2418 C      0  0  0         999    10
    9.8586   -0.2300   24.1449 C      0  0  0         999    11
    9.4488   -1.2558   23.0696 N      0  0  0         999    12
    9.8094   -1.1302   21.6915 C      0  0  0         999    13
   11.1397   -0.3968   21.5813 C      0  0  0         999    14
   11.0276    0.9244   22.1683 N      0  0  0         999    15
    9.9920    1.6756   21.4492 C      0  0  0         999    16
    9.8570    3.1092   22.0006 C      0  0  0         999    17
   11.1973    3.8501   22.1338 C      0  0  0         999    18
   11.0123    4.9986   22.9252 O      0  0  0           1  1624
   12.3017    2.9788   22.7597 C      0  0  0         999    20
   12.3603    1.5415   22.2044 C      0  0  0         999    21
    8.6355   -2.3995   23.6047 C      0  0  0         999    22
    8.4859   -3.4893   22.6766 C      0  0  0         999    23
    5.8639   -7.4551   21.6203 H      0  0  0         999    24
    5.9646   -6.9932   23.1823 H      0  0  0         999    25
    6.5068   -5.4145   24.6377 H      0  0  0         999    26
    6.8164   -3.5122   26.1604 H      0  0  0         999    27
    8.8813   -1.6609   26.6210 H      0  0  0         999    28
    7.2609   -1.0950   26.2686 H      0  0  0         999    29
    9.2333    0.5776   26.0370 H      0  0  0         999    30
    7.9828    0.5526   24.8138 H      0  0  0         999    31
   10.0708    0.7148   23.6666 H      0  0  0         999    32
   10.7649   -0.5800   24.6168 H      0  0  0         999    33
    9.9040   -2.1133   21.2542 H      0  0  0         999    34
    9.0460   -0.5741   21.1678 H      0  0  0         999    35
   11.4125   -0.3044   20.5404 H      0  0  0         999    36
   11.9017   -0.9569   22.1030 H      0  0  0         999    37
    9.0460    1.1644   21.5504 H      0  0  0         999    38
   10.2553    1.7244   20.4029 H      0  0  0         999    39
    9.2043    3.6757   21.3528 H      0  0  0         999    40
    9.4009    3.0551   22.9781 H      0  0  0         999    41
   11.5188    4.1587   21.1499 H      0  0  0         999    42
   11.8611    5.4422   22.9930 H      0  0  0         999    43
   13.2577    3.4558   22.6018 H      0  0  0         999    44
   12.1245    2.9224   23.8236 H      0  0  0         999    45
   13.0116    0.9458   22.8268 H      0  0  0         999    46
   12.7614    1.5688   21.2020 H      0  0  0         999    47
    8.9482   -3.4660   21.7342 H      0  0  0         999    48
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  6 26  1  0
  7  8  1  0
  7 27  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
  9 28  1  0
  9 29  1  0
 10 11  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 15  1  0
 14 36  1  0
 14 37  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 16 38  1  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 17 41  1  0
 18 20  1  0
 18 19  1  0
 18 42  1  0
 19 43  1  0
 20 21  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 23  1  0
 23 48  1  0
M  END
>  <Name>  (500)
PET-SGC-908c18f3-1
 
>  <G-TOT>  (500)
-33.355
 
>  <RESIDUE_1>  (500)
HIS(41)A
 
>  <RESIDUE_2>  (500)
ASN(142)A
 
>  <RESIDUE_3>  (500)
GLU(166)A
 
>  <original SMILES>  (500)
NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2
 
>  <ref_mols>  (500)
x0195_0,x0387_0
 
>  <ref_pdb>  (500)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-15
  THINK    52020    3D                        BEN-VAN-D2B455E2-15(2)
 
 42 44                        999 V2000
    4.7812    2.5485   24.8972 C      0  0  0         999     1
    6.1150    2.9517   24.5759 N      0  0  0         999     2
    7.1580    2.1383   24.8701 C      0  0  0         999     3
    6.9662    1.0717   25.4038 O      0  0  0           1  1823
    8.5498    2.5713   24.5290 C      0  1  0         999     5
    8.6436    4.1099   24.5926 C      0  0  0         999     6
    9.3327    4.5958   23.2999 C      0  0  0         999     7
    9.5750    3.3589   22.4085 C      0  0  0         999     8
    8.8794    2.1591   23.0801 C      0  2  0         999     9
    9.8065    0.9838   23.0915 C      0  0  0         999    10
   10.7411    0.6873   24.1621 C      0  0  0         999    11
   11.4592   -0.4540   23.8958 C      0  0  0         999    12
   11.0273   -1.1368   22.4235 S      0  0  0         999    13
    9.8828    0.0454   22.0890 C      0  0  0         999    14
    9.0458    0.0744   20.8482 C      0  0  0         999    15
    9.2255   -0.9221   19.9441 N      0  0  0         999    16
    8.4635   -0.8945   18.8276 C      0  0  0         999    17
    7.5168    0.1257   18.6029 C      0  0  0         999    18
    6.7102    0.1488   17.4223 N      0  0  0           1  1344
    5.7664    1.2042   17.2219 C      0  0  0         999    20
    7.4001    1.1222   19.5935 C      0  0  0         999    21
    6.4899    2.1449   19.4206 F      0  0  0         999    22
    8.1623    1.0951   20.7087 N      0  0  0           1  1621
    4.0859    3.3166   24.5919 H      0  0  0         999    24
    4.5499    1.6292   24.3797 H      0  0  0         999    25
    4.6994    2.3921   25.9626 H      0  0  0         999    26
    6.2731    3.8074   24.1473 H      0  0  0         999    27
    9.2570    2.1262   25.2132 H      0  0  0         999    28
    9.2348    4.4007   25.4483 H      0  0  0         999    29
    7.6542    4.5368   24.6658 H      0  0  0         999    30
    8.6865    5.2915   22.7852 H      0  0  0         999    31
   10.2731    5.0706   23.5377 H      0  0  0         999    32
    9.1443    3.5266   21.4324 H      0  0  0         999    33
   10.6344    3.1696   22.3181 H      0  0  0         999    34
    7.9722    1.9111   22.5492 H      0  0  0         999    35
   10.8538    1.2698   25.0285 H      0  0  0         999    36
   12.1904   -0.8513   24.5362 H      0  0  0         999    37
    8.5798   -1.6519   18.1098 H      0  0  0         999    38
    6.8034   -0.5514   16.7575 H      0  0  0         999    39
    5.2517    1.0582   16.2837 H      0  0  0         999    40
    5.0487    1.2015   18.0289 H      0  0  0         999    41
    6.2846    2.1517   17.2043 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
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5  9  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 36  1  0
 12 13  1  0
 12 37  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  2  0
 17 38  1  0
 18 21  1  0
 18 19  1  0
 19 20  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 23  2  0
M  END
>  <Name>  (501)
BEN-VAN-d2b455e2-15
 
>  <G-TOT>  (501)
-33.324
 
>  <RESIDUE_1>  (501)
SER(144)A
 
>  <RESIDUE_2>  (501)
GLU(166)A
 
>  <RESIDUE_3>  (501)
GLN(189)A
 
>  <original SMILES>  (501)
CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (501)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (501)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-17
  THINK    52020    3D                        BEN-VAN-D2B455E2-17(2)
 
 42 44                        999 V2000
    4.7812    2.5485   24.8972 C      0  0  0         999     1
    6.1150    2.9517   24.5759 N      0  0  0         999     2
    7.1580    2.1383   24.8701 C      0  0  0         999     3
    6.9662    1.0717   25.4038 O      0  0  0           1  1823
    8.5498    2.5713   24.5290 C      0  1  0         999     5
    8.6436    4.1099   24.5926 C      0  0  0         999     6
    9.3327    4.5958   23.2999 C      0  0  0         999     7
    9.5750    3.3589   22.4085 C      0  0  0         999     8
    8.8794    2.1591   23.0801 C      0  2  0         999     9
    9.8065    0.9838   23.0915 C      0  0  0         999    10
   10.7411    0.6873   24.1621 C      0  0  0         999    11
   11.4592   -0.4540   23.8958 C      0  0  0         999    12
   11.0273   -1.1368   22.4235 S      0  0  0         999    13
    9.8828    0.0454   22.0890 C      0  0  0         999    14
    9.0458    0.0744   20.8482 C      0  0  0         999    15
    9.2255   -0.9221   19.9441 N      0  0  0         999    16
    8.4635   -0.8945   18.8276 C      0  0  0         999    17
    7.5168    0.1257   18.6029 C      0  0  0         999    18
    6.7102    0.1488   17.4223 N      0  0  0           1  1344
    5.7664    1.2042   17.2219 C      0  0  0         999    20
    7.4001    1.1222   19.5935 C      0  0  0         999    21
    6.4899    2.1449   19.4206 F      0  0  0         999    22
    8.1623    1.0951   20.7087 N      0  0  0           1  1621
    4.0859    3.3166   24.5919 H      0  0  0         999    24
    4.5499    1.6292   24.3797 H      0  0  0         999    25
    4.6994    2.3921   25.9626 H      0  0  0         999    26
    6.2731    3.8074   24.1473 H      0  0  0         999    27
    9.2570    2.1262   25.2132 H      0  0  0         999    28
    9.2348    4.4007   25.4483 H      0  0  0         999    29
    7.6542    4.5368   24.6658 H      0  0  0         999    30
    8.6865    5.2915   22.7852 H      0  0  0         999    31
   10.2731    5.0706   23.5377 H      0  0  0         999    32
    9.1443    3.5266   21.4324 H      0  0  0         999    33
   10.6344    3.1696   22.3181 H      0  0  0         999    34
    7.9722    1.9111   22.5492 H      0  0  0         999    35
   10.8538    1.2698   25.0285 H      0  0  0         999    36
   12.1904   -0.8513   24.5362 H      0  0  0         999    37
    8.5798   -1.6519   18.1098 H      0  0  0         999    38
    6.8034   -0.5514   16.7575 H      0  0  0         999    39
    5.2517    1.0582   16.2837 H      0  0  0         999    40
    5.0487    1.2015   18.0289 H      0  0  0         999    41
    6.2846    2.1517   17.2043 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
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5  9  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 36  1  0
 12 13  1  0
 12 37  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  2  0
 17 38  1  0
 18 21  1  0
 18 19  1  0
 19 20  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 23  2  0
M  END
>  <Name>  (502)
BEN-VAN-d2b455e2-17
 
>  <G-TOT>  (502)
-33.324
 
>  <RESIDUE_1>  (502)
SER(144)A
 
>  <RESIDUE_2>  (502)
GLU(166)A
 
>  <RESIDUE_3>  (502)
GLN(189)A
 
>  <original SMILES>  (502)
CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (502)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (502)
x1093_0
 
$$$$
LON-WEI-adc59df6-82
  THINK    52020    3D                        LON-WEI-ADC59DF6-82(40)
 
 58 59                        999 V2000
    5.6385   -1.2003   18.8823 C      0  0  0         999     1
    6.0144   -0.8494   20.1162 C      0  0  0         999     2
    6.3064   -1.9027   21.1395 C      0  0  0         999     3
    6.2008   -3.0709   20.8507 O      0  0  0           1  1335
    6.6888   -1.5457   22.3893 N      0  0  0         999     5
    6.9578   -2.5514   23.3694 C      0  0  0         999     6
    6.8539   -3.9115   23.0287 C      0  0  0         999     7
    7.1176   -4.9015   23.9932 C      0  0  0         999     8
    7.4856   -4.5323   25.2988 C      0  0  0         999     9
    7.7661   -5.5862   26.3244 C      0  0  0         999    10
    8.3223   -6.8294   25.6427 C      0  0  0         999    11
    8.7864   -5.0584   27.3241 C      0  0  0         999    12
    6.4992   -5.9352   27.0415 C      0  0  0         999    13
    5.4415   -6.2266   27.6407 N      0  0  0         999  1628
    7.5903   -3.1708   25.6408 C      0  0  0         999    15
    7.3274   -2.1807   24.6761 C      0  0  0         999    16
    6.8234   -0.1630   22.7280 C      0  1  0         999    17
    8.2218    0.2909   22.4456 C      0  0  0         999    18
    8.4919    0.7438   21.3586 O      0  0  0           1  1621
    9.1770    0.1946   23.4014 N      0  0  0         999    20
   10.5110    0.6301   23.1258 C      0  0  0         999    21
   11.3840    0.4164   24.3553 C      0  0  0         999    22
   11.0739   -0.1723   21.9602 C      0  0  0         999    23
   10.4973    2.1094   22.7642 C      0  0  0         999    24
    6.5250    0.0238   24.1832 C      0  0  0         999    25
    5.6303   -0.8380   24.8380 C      0  0  0         999    26
    5.3799   -0.6153   26.2036 C      0  0  0         999    27
    6.0418    0.4461   26.8534 C      0  0  0         999    28
    6.9074    1.2733   26.2238 N      0  0  0           1  1823
    7.1411    1.0659   24.9059 C      0  0  0         999    30
    5.4339   -0.4608   18.1658 H      0  0  0         999    31
    5.5478   -2.2154   18.6296 H      0  0  0         999    32
    6.1052    0.1655   20.3689 H      0  0  0         999    33
    6.5788   -4.1887   22.0541 H      0  0  0         999    34
    7.0395   -5.9170   23.7373 H      0  0  0         999    35
    8.5276   -7.5934   26.3782 H      0  0  0         999    36
    9.2357   -6.5759   25.1254 H      0  0  0         999    37
    7.5994   -7.2018   24.9319 H      0  0  0         999    38
    8.9969   -5.8112   28.0693 H      0  0  0         999    39
    9.6985   -4.8039   26.8047 H      0  0  0         999    40
    8.3916   -4.1767   27.8073 H      0  0  0         999    41
    7.8645   -2.8941   26.6157 H      0  0  0         999    42
    7.4069   -1.1653   24.9309 H      0  0  0         999    43
    6.1306    0.4205   22.1407 H      0  0  0         999    44
    8.9561   -0.1694   24.2730 H      0  0  0         999    45
   10.9932    0.9814   25.1885 H      0  0  0         999    46
   12.3904    0.7442   24.1411 H      0  0  0         999    47
   11.3954   -0.6334   24.6084 H      0  0  0         999    48
   10.4615   -0.0276   21.0825 H      0  0  0         999    49
   12.0812    0.1571   21.7523 H      0  0  0         999    50
   11.0861   -1.2204   22.2197 H      0  0  0         999    51
    9.8803    2.2708   21.8928 H      0  0  0         999    52
   11.5054    2.4359   22.5547 H      0  0  0         999    53
   10.1017    2.6773   23.5932 H      0  0  0         999    54
    5.1624   -1.6245   24.3238 H      0  0  0         999    55
    4.7107   -1.2297   26.7305 H      0  0  0         999    56
    5.8539    0.6020   27.8749 H      0  0  0         999    57
    7.8055    1.7052   24.4039 H      0  0  0         999    58
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  6 16  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 15  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 14  3  0
 15 16  1  0
 15 42  1  0
 16 43  1  0
 17 18  1  0
 17 25  1  0
 17 44  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 27 56  1  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 30 58  1  0
M  END
>  <Name>  (503)
LON-WEI-adc59df6-82
 
>  <G-TOT>  (503)
-33.256
 
>  <RESIDUE_1>  (503)
GLY(143)A
 
>  <RESIDUE_2>  (503)
GLU(166)A
 
>  <RESIDUE_3>  (503)
GLN(189)A
 
>  <original SMILES>  (503)
C=CC(=O)N(c1ccc(C(C)(C)C#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (503)
x0072_0
 
>  <ref_pdb>  (503)
x1093_0
 
$$$$
BEN-DND-61647d40-16
  THINK    52020    3D                        BEN-DND-61647D40-16(4)
 
 33 35                        999 V2000
    6.2336   -3.0913   21.0807 O      0  0  0           1  1335
    6.3476   -2.4755   22.1137 C      0  0  0         999     2
    6.9870   -3.0352   23.1691 N      0  0  0         999     3
    7.5269   -4.3548   23.0600 C      0  0  0         999     4
    7.3956   -5.0715   21.8576 C      0  0  0         999     5
    7.9258   -6.3704   21.7502 C      0  0  0         999     6
    8.5876   -6.9535   22.8451 C      0  0  0         999     7
    8.7195   -6.2366   24.0493 C      0  0  0         999     8
    9.5575   -6.9752   25.4391 Cl     0  0  0         999     9
    8.1903   -4.9374   24.1565 C      0  0  0         999    10
    5.7824   -1.0939   22.2278 C      0  0  0         999    11
    6.6019   -0.2905   23.1889 C      0  0  0         999    12
    6.2791   -0.2675   24.5610 C      0  0  0         999    13
    6.9789    0.4456   25.4732 N      0  0  0           1  1823
    8.0367    1.1711   25.0377 C      0  0  0         999    15
    8.4300    1.1980   23.6840 C      0  0  0         999    16
    9.5303    1.9477   23.2321 C      0  0  0         999    17
    9.8643    1.9100   21.8630 C      0  0  0         999    18
    9.1704    1.1891   20.9525 N      0  0  0           1  1621
    8.1038    0.4751   21.3855 C      0  0  0         999    20
    7.7063    0.4537   22.7382 C      0  0  0         999    21
    7.0786   -2.5407   23.9985 H      0  0  0         999    22
    6.9016   -4.6372   21.0392 H      0  0  0         999    23
    7.8270   -6.9047   20.8517 H      0  0  0         999    24
    8.9831   -7.9228   22.7645 H      0  0  0         999    25
    8.2901   -4.4023   25.0543 H      0  0  0         999    26
    5.7995   -0.6193   21.2578 H      0  0  0         999    27
    4.7640   -1.1504   22.5829 H      0  0  0         999    28
    5.4564   -0.8305   24.8907 H      0  0  0         999    29
    8.5842    1.7346   25.7344 H      0  0  0         999    30
   10.0938    2.5260   23.9033 H      0  0  0         999    31
   10.6909    2.4679   21.5345 H      0  0  0         999    32
    7.5524   -0.0832   20.6879 H      0  0  0         999    33
  1  2  2  0
  2 11  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  6 24  1  0
  7  8  2  0
  7 25  1  0
  8 10  1  0
  8  9  1  0
 10 26  1  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  2  0
 15 30  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 20 21  1  0
 20 33  1  0
M  END
>  <Name>  (504)
BEN-DND-61647d40-16
 
>  <G-TOT>  (504)
-33.174
 
>  <RESIDUE_1>  (504)
GLY(143)A
 
>  <RESIDUE_2>  (504)
GLU(166)A
 
>  <RESIDUE_3>  (504)
GLN(189)A
 
>  <original SMILES>  (504)
O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1
 
>  <ref_mols>  (504)
x0072_0
 
>  <ref_pdb>  (504)
x1093_0
 
$$$$
MED-COV-dea4df70-1
  THINK    52020    3D                        MED-COV-DEA4DF70-1(71)
 
 49 50                        999 V2000
    8.7451   -6.6072   26.7508 C      0  0  0         999     1
    8.4453   -6.6788   25.3544 N      0  0  0           1   331
    7.4639   -5.9044   24.8317 C      0  0  0         999     3
    6.8397   -5.1522   25.5415 O      0  0  0         999     4
    7.1586   -5.9874   23.3685 C      0  1  0         999     5
    6.6498   -4.6429   22.8655 C      0  0  0         999     6
    6.3281   -4.7307   21.3794 C      0  0  0         999     7
    5.8403   -3.4516   20.9014 N      0  0  0           1  1335
    5.5280   -3.5683   19.4695 C      0  0  0         999     9
    5.1460   -2.2035   18.8566 C      0  0  0         999    10
    6.1071   -1.1659   19.2507 N      0  0  0         999    11
    6.7223   -0.3717   18.3414 C      0  0  0         999    12
    6.4861   -0.5056   17.1643 O      0  0  0           1  1344
    7.6948    0.6715   18.7961 C      0  0  0         999    14
    8.5015    0.1290   20.2907 Cl     0  0  0         999    15
    6.3595   -1.0427   20.6912 C      0  0  0         999    16
    6.8105   -2.4079   21.2650 C      0  0  0         999    17
    6.1582   -6.9853   23.1488 N      0  0  0         999  1309
    5.1847   -7.2417   24.1644 C      0  0  0         999    19
    4.2035   -8.2285   23.9644 C      0  0  0         999    20
    3.2445   -8.4810   24.9624 C      0  0  0         999    21
    3.2659   -7.7468   26.1613 C      0  0  0         999    22
    4.2480   -6.7585   26.3624 C      0  0  0         999    23
    5.2076   -6.5067   25.3648 C      0  0  0         999    24
    9.5487   -7.2896   26.9853 H      0  0  0         999    25
    7.8679   -6.8770   27.3202 H      0  0  0         999    26
    9.0427   -5.6004   27.0038 H      0  0  0         999    27
    8.9444   -7.2817   24.7815 H      0  0  0         999    28
    8.0557   -6.2550   22.8301 H      0  0  0         999    29
    5.7573   -4.3714   23.4097 H      0  0  0         999    30
    7.4086   -3.8909   23.0238 H      0  0  0         999    31
    5.5712   -5.4846   21.2208 H      0  0  0         999    32
    7.2211   -4.9996   20.8349 H      0  0  0         999    33
    4.7077   -4.2585   19.3395 H      0  0  0         999    34
    6.3946   -3.9534   18.9528 H      0  0  0         999    35
    5.1326   -2.2870   17.7800 H      0  0  0         999    36
    4.1618   -1.9236   19.2021 H      0  0  0         999    37
    7.1673    1.5942   18.9879 H      0  0  0         999    38
    8.4348    0.8336   18.0263 H      0  0  0         999    39
    7.1355   -0.3102   20.8576 H      0  0  0         999    40
    5.4546   -0.7259   21.1882 H      0  0  0         999    41
    6.8768   -2.3398   22.3409 H      0  0  0         999    42
    7.7793   -2.6634   20.8620 H      0  0  0         999    43
    6.1402   -7.4845   22.3173 H      0  0  0         999    44
    4.1864   -8.7775   23.0695 H      0  0  0         999    45
    2.5123   -9.2184   24.8119 H      0  0  0         999    46
    2.5501   -7.9355   26.9059 H      0  0  0         999    47
    4.2643   -6.2091   27.2571 H      0  0  0         999    48
    5.9409   -5.7704   25.5156 H      0  0  0         999    49
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5 18  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 16  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 16 17  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 45  1  0
 21 22  1  0
 21 46  1  0
 22 23  2  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 24 49  1  0
M  END
>  <Name>  (505)
MED-COV-dea4df70-1
 
>  <G-TOT>  (505)
-33.031
 
>  <RESIDUE_1>  (505)
CYS(44)A
 
>  <RESIDUE_2>  (505)
GLY(143)A
 
>  <RESIDUE_3>  (505)
SER(144)A
 
>  <original SMILES>  (505)
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1
 
>  <ref_mols>  (505)
x0072_0
 
>  <ref_pdb>  (505)
x1093_0
 
$$$$
MIH-UNI-3396182e-12
  THINK    52020    3D                        MIH-UNI-3396182E-12(1)
 
 44 46                        999 V2000
    5.5915   -0.5235   19.2575 N      0  0  0         999     1
    6.0950   -1.1807   20.3302 C      0  0  0         999     2
    5.3522   -1.6933   21.1331 O      0  0  0           1  1335
    7.5783   -1.2671   20.5135 C      0  0  0         999     4
    7.9165   -1.3398   21.9967 C      0  0  0         999     5
    9.4008   -1.4265   22.1711 C      0  0  0         999     6
   10.0327   -2.6819   22.2083 C      0  0  0         999     7
   11.4276   -2.7639   22.3731 C      0  0  0         999     8
   12.1916   -1.5906   22.5009 C      0  0  0         999     9
   11.5598   -0.3332   22.4637 C      0  0  0         999    10
   10.1650   -0.2511   22.2978 C      0  0  0         999    11
    9.4936    1.0862   22.2563 C      0  0  0         999    12
    8.1014    1.1928   22.0915 C      0  0  0         999    13
    7.5138    2.4741   22.0711 C      0  0  0         999    14
    6.0961    2.5708   21.9110 N      0  0  0           3  1628
    8.2275    3.6167   22.1959 N      0  0  0         999    16
    9.5701    3.5148   22.3442 C      0  0  0         999    17
   10.3417    4.7126   22.4680 N      0  0  0           1  1822
   11.7609    4.6355   22.6255 C      0  0  0         999    19
   12.4020    3.3865   22.6593 C      0  0  0         999    20
   13.7982    3.3655   22.8229 C      0  0  0         999    21
   14.4898    4.5891   22.9324 C      0  0  0         999    22
   13.8732    5.7926   22.8950 N      0  0  0         999    23
   12.5267    5.8131   22.7480 C      0  0  0         999    24
   10.2354    2.2722   22.3808 C      0  0  0         999    25
    4.6315   -0.4635   19.1322 H      0  0  0         999    26
    6.1911   -0.1132   18.6148 H      0  0  0         999    27
    8.0439   -0.3932   20.0824 H      0  0  0         999    28
    7.9494   -2.1519   20.0177 H      0  0  0         999    29
    7.5480   -0.4539   22.4924 H      0  0  0         999    30
    7.4519   -2.2137   22.4292 H      0  0  0         999    31
    9.4632   -3.5589   22.1130 H      0  0  0         999    32
   11.8984   -3.7021   22.4008 H      0  0  0         999    33
   13.2325   -1.6521   22.6239 H      0  0  0         999    34
   12.1295    0.5436   22.5598 H      0  0  0         999    35
    7.5091    0.3323   21.9854 H      0  0  0         999    36
    5.6683    3.4412   21.8939 H      0  0  0         999    37
    5.5622    1.7661   21.8195 H      0  0  0         999    38
    9.9024    5.5770   22.4451 H      0  0  0         999    39
   11.8550    2.4951   22.5650 H      0  0  0         999    40
   14.3172    2.4536   22.8629 H      0  0  0         999    41
   15.5330    4.5651   23.0486 H      0  0  0         999    42
   12.0349    6.7405   22.7244 H      0  0  0         999    43
   11.2779    2.2338   22.5003 H      0  0  0         999    44
  1  2  1  0
  1 26  1  0
  1 27  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 10 35  1  0
 11 12  1  0
 12 13  2  0
 12 25  1  0
 13 14  1  0
 13 36  1  0
 14 15  1  0
 14 16  2  0
 15 37  1  0
 15 38  1  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 18 39  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
 23 24  1  0
 24 43  1  0
 25 44  1  0
M  END
>  <Name>  (506)
MIH-UNI-3396182e-12
 
>  <G-TOT>  (506)
-32.93
 
>  <RESIDUE_1>  (506)
GLY(143)A
 
>  <RESIDUE_2>  (506)
GLU(166)A
 
>  <RESIDUE_3>  (506)
GLN(189)A
 
>  <original SMILES>  (506)
NC(=O)CCc1ccccc1-c1cc(N)nc(Nc2cccnc2)c1
 
>  <ref_mols>  (506)
x0072_0,x0107_0,x0161_0,x0387_0,x0434_0,x0678_0,x0874_0,x1093_0
 
>  <ref_pdb>  (506)
x1093_0
 
$$$$
TRY-UNI-2eddb1ff-3
  THINK    52020    3D                        TRY-UNI-2EDDB1FF-3(12)
 
 33 34                        999 V2000
    8.1431    2.7330   22.6261 C      0  0  0         999     1
    7.7585    2.3665   24.0257 C      0  0  0         999     2
    7.3705    3.3509   24.9514 C      0  0  0         999     3
    7.0052    2.9549   26.2541 C      0  0  0         999     4
    7.0156    1.6660   26.6651 N      0  0  0           1  1823
    7.3996    0.7183   25.7767 C      0  0  0         999     6
    7.7744    1.0290   24.4534 C      0  0  0         999     7
    8.1679   -0.0103   23.5535 N      0  0  0         999     8
    8.5239    0.2934   22.2819 C      0  0  0         999     9
    8.5088    1.4421   21.9084 O      0  0  0           1  1621
    8.9358   -0.7946   21.3397 C      0  2  0         999    11
    9.5514   -1.9458   22.1241 C      0  0  0         999    12
    7.7350   -1.2874   20.5939 C      0  0  0         999    13
    6.9757   -2.3662   21.0909 C      0  0  0         999    14
    5.8866   -2.8579   20.4566 N      0  0  0           1  1335
    5.5174   -2.2817   19.2876 C      0  0  0         999    16
    6.2182   -1.1952   18.7249 C      0  0  0         999    17
    5.6768   -0.4783   17.1847 Cl     0  0  0         999    18
    7.3457   -0.6819   19.3862 C      0  0  0         999    19
    8.4067    1.8408   22.0776 H      0  0  0         999    20
    8.9903    3.4024   22.6506 H      0  0  0         999    21
    7.3116    3.2220   22.1404 H      0  0  0         999    22
    7.3531    4.3643   24.6771 H      0  0  0         999    23
    6.7110    3.6954   26.9379 H      0  0  0         999    24
    7.4188   -0.2853   26.0850 H      0  0  0         999    25
    8.1799   -0.9327   23.8534 H      0  0  0         999    26
    9.6611   -0.4082   20.6389 H      0  0  0         999    27
    9.8507   -2.7341   21.4494 H      0  0  0         999    28
    8.8252   -2.3306   22.8248 H      0  0  0         999    29
   10.4161   -1.5892   22.6642 H      0  0  0         999    30
    7.2695   -2.8093   21.9964 H      0  0  0         999    31
    4.6779   -2.6582   18.7815 H      0  0  0         999    32
    7.8818    0.1297   18.9907 H      0  0  0         999    33
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 26  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 13  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 31  1  0
 15 16  1  0
 16 17  2  0
 16 32  1  0
 17 19  1  0
 17 18  1  0
 19 33  1  0
M  END
>  <Name>  (507)
TRY-UNI-2eddb1ff-3
 
>  <G-TOT>  (507)
-32.867
 
>  <RESIDUE_1>  (507)
GLY(143)A
 
>  <RESIDUE_2>  (507)
GLU(166)A
 
>  <RESIDUE_3>  (507)
GLN(189)A
 
>  <original SMILES>  (507)
Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1
 
>  <ref_mols>  (507)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (507)
x1093_0
 
$$$$
JAN-LUN-3e0f9c09-2
  THINK    52020    3D                        JAN-LUN-3E0F9C09-2(63)
 
 41 42                        999 V2000
    9.0413   -7.4478   26.2001 N      0  0  0           1   331
    8.9050   -6.4458   25.2961 C      0  0  0         999     2
    8.3861   -5.4022   25.6181 O      0  0  0         999  1335
    9.4002   -6.6433   23.8960 C      0  0  0         999     4
    8.5629   -5.8181   22.9255 C      0  0  0         999     5
    8.6472   -4.3408   23.2900 C      0  0  0         999     6
    7.8399   -3.5354   22.3177 C      0  0  0         999     7
    6.7000   -4.0902   21.6983 C      0  0  0         999     8
    5.9381   -3.4133   20.8074 N      0  0  0           1  1335
    6.2957   -2.1422   20.5000 C      0  0  0         999    10
    7.4169   -1.5109   21.0787 C      0  0  0         999    11
    7.7487   -0.1661   20.7230 N      0  0  0         999  1624
    8.8341    0.4327   21.2746 C      0  0  0         999    13
    9.1156    1.5699   20.9751 O      0  0  0           1  1621
    9.6025   -0.2442   22.1630 N      0  0  0         999  1822
   10.7466    0.3868   22.7458 C      0  0  0         999    16
   11.5429   -0.3147   23.6699 C      0  0  0         999    17
   12.6680    0.3058   24.2443 C      0  0  0         999    18
   12.9983    1.6271   23.8954 C      0  0  0         999    19
   12.2012    2.3304   22.9699 C      0  0  0         999    20
   12.5302    3.6538   22.6207 O      0  0  0         999  1335
   11.0767    1.7099   22.3948 C      0  0  0         999    22
    8.2049   -2.2130   22.0074 C      0  0  0         999    23
    8.7225   -7.3280   27.1096 H      0  0  0         999    24
    9.4583   -8.2840   25.9380 H      0  0  0         999    25
    9.3261   -7.6894   23.6333 H      0  0  0         999    26
   10.4330   -6.3305   23.8339 H      0  0  0         999    27
    8.9349   -5.9611   21.9202 H      0  0  0         999    28
    7.5330   -6.1412   22.9757 H      0  0  0         999    29
    9.6784   -4.0198   23.2525 H      0  0  0         999    30
    8.2601   -4.1931   24.2889 H      0  0  0         999    31
    6.4306   -5.0764   21.9397 H      0  0  0         999    32
    5.7165   -1.6077   19.8045 H      0  0  0         999    33
    7.1975    0.3188   20.0874 H      0  0  0         999    34
    9.3764   -1.1574   22.4029 H      0  0  0         999    35
   11.2972   -1.3024   23.9316 H      0  0  0         999    36
   13.2623   -0.2201   24.9349 H      0  0  0         999    37
   13.8376    2.0896   24.3241 H      0  0  0         999    38
   11.8718    3.9491   21.9859 H      0  0  0         999    39
   10.4833    2.2340   21.7032 H      0  0  0         999    40
    9.0418   -1.7637   22.4567 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 23  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
 10 11  2  0
 10 33  1  0
 11 23  1  0
 11 12  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 35  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 20  2  0
 19 38  1  0
 20 22  1  0
 20 21  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
>  <Name>  (508)
JAN-LUN-3e0f9c09-2
 
>  <G-TOT>  (508)
-32.808
 
>  <RESIDUE_1>  (508)
CYS(44)A
 
>  <RESIDUE_2>  (508)
GLY(143)A
 
>  <RESIDUE_3>  (508)
GLU(166)A
 
>  <original SMILES>  (508)
NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
 
>  <ref_mols>  (508)
x0426_0,x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (508)
x1093_0
 
$$$$
JAN-LUN-8953ce76-4
  THINK    52020    3D                        JAN-LUN-8953CE76-4(63)
 
 41 42                        999 V2000
    9.0413   -7.4478   26.2001 N      0  0  0           1   331
    8.9050   -6.4458   25.2961 C      0  0  0         999     2
    8.3861   -5.4022   25.6181 O      0  0  0         999  1335
    9.4002   -6.6433   23.8960 C      0  0  0         999     4
    8.5629   -5.8181   22.9255 C      0  0  0         999     5
    8.6472   -4.3408   23.2900 C      0  0  0         999     6
    7.8399   -3.5354   22.3177 C      0  0  0         999     7
    6.7000   -4.0902   21.6983 C      0  0  0         999     8
    5.9381   -3.4133   20.8074 N      0  0  0           1  1335
    6.2957   -2.1422   20.5000 C      0  0  0         999    10
    7.4169   -1.5109   21.0787 C      0  0  0         999    11
    7.7487   -0.1661   20.7230 N      0  0  0         999  1624
    8.8341    0.4327   21.2746 C      0  0  0         999    13
    9.1156    1.5699   20.9751 O      0  0  0           1  1621
    9.6025   -0.2442   22.1630 N      0  0  0         999  1822
   10.7466    0.3868   22.7458 C      0  0  0         999    16
   11.5429   -0.3147   23.6699 C      0  0  0         999    17
   12.6680    0.3058   24.2443 C      0  0  0         999    18
   12.9983    1.6271   23.8954 C      0  0  0         999    19
   12.2012    2.3304   22.9699 C      0  0  0         999    20
   12.5302    3.6538   22.6207 O      0  0  0         999  1335
   11.0767    1.7099   22.3948 C      0  0  0         999    22
    8.2049   -2.2130   22.0074 C      0  0  0         999    23
    8.7225   -7.3280   27.1096 H      0  0  0         999    24
    9.4583   -8.2840   25.9380 H      0  0  0         999    25
    9.3261   -7.6894   23.6333 H      0  0  0         999    26
   10.4330   -6.3305   23.8339 H      0  0  0         999    27
    8.9349   -5.9611   21.9202 H      0  0  0         999    28
    7.5330   -6.1412   22.9757 H      0  0  0         999    29
    9.6784   -4.0198   23.2525 H      0  0  0         999    30
    8.2601   -4.1931   24.2889 H      0  0  0         999    31
    6.4306   -5.0764   21.9397 H      0  0  0         999    32
    5.7165   -1.6077   19.8045 H      0  0  0         999    33
    7.1975    0.3188   20.0874 H      0  0  0         999    34
    9.3764   -1.1574   22.4029 H      0  0  0         999    35
   11.2972   -1.3024   23.9316 H      0  0  0         999    36
   13.2623   -0.2201   24.9349 H      0  0  0         999    37
   13.8376    2.0896   24.3241 H      0  0  0         999    38
   11.8718    3.9491   21.9859 H      0  0  0         999    39
   10.4833    2.2340   21.7032 H      0  0  0         999    40
    9.0418   -1.7637   22.4567 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  7 23  2  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
 10 11  2  0
 10 33  1  0
 11 23  1  0
 11 12  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 35  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 17 36  1  0
 18 19  1  0
 18 37  1  0
 19 20  2  0
 19 38  1  0
 20 22  1  0
 20 21  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
>  <Name>  (509)
JAN-LUN-8953ce76-4
 
>  <G-TOT>  (509)
-32.808
 
>  <RESIDUE_1>  (509)
CYS(44)A
 
>  <RESIDUE_2>  (509)
GLY(143)A
 
>  <RESIDUE_3>  (509)
GLU(166)A
 
>  <original SMILES>  (509)
NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
 
>  <ref_mols>  (509)
x0426_0,x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (509)
x1093_0
 
$$$$
DAR-DIA-43a5904b-6
  THINK    52020    3D                        DAR-DIA-43A5904B-6(1)
 
 40 42                        999 V2000
    4.7691    0.3931   18.2845 N      0  0  0         999     1
    6.0847    0.0765   18.3554 C      0  0  0         999     2
    6.7521    0.0207   17.3500 O      0  0  0           1  1344
    6.7050   -0.2036   19.6888 C      0  1  0         999     4
    5.6388   -0.8038   20.6445 C      0  2  0         999     5
    6.1092   -2.1281   21.1604 C      0  0  0         999     6
    6.8625   -2.1932   22.3457 C      0  0  0         999     7
    7.3060   -3.4372   22.8311 C      0  0  0         999     8
    6.9965   -4.6168   22.1316 C      0  0  0         999     9
    6.2422   -4.5526   20.9448 C      0  0  0         999    10
    5.8500   -6.0477   20.0561 Cl     0  0  0         999    11
    5.7978   -3.3088   20.4599 C      0  0  0         999    12
    5.5460    0.1850   21.7834 C      0  0  0         999    13
    6.3800    1.2319   21.6150 C      0  0  0         999    14
    6.5019    2.3667   22.5838 C      0  0  0         999    15
    6.2047    1.8727   23.9653 C      0  0  0         999    16
    4.8902    1.9003   24.4589 C      0  0  0         999    17
    4.6656    1.4313   25.7650 C      0  0  0         999    18
    5.7583    0.9458   26.5119 C      0  0  0         999    19
    7.0240    0.9143   26.0350 N      0  0  0           1  1823
    7.2426    1.3759   24.7803 C      0  0  0         999    21
    7.1782    1.1269   20.3340 C      0  2  0         999    22
    8.5510    1.0493   20.6330 O      0  0  0           1  1621
    4.3601    0.5760   17.4240 H      0  0  0         999    24
    4.2365    0.4370   19.0939 H      0  0  0         999    25
    7.5365   -0.8840   19.5798 H      0  0  0         999    26
    4.6870   -0.9031   20.1439 H      0  0  0         999    27
    7.0944   -1.3128   22.8690 H      0  0  0         999    28
    7.8686   -3.4844   23.7165 H      0  0  0         999    29
    7.3276   -5.5449   22.4943 H      0  0  0         999    30
    5.2340   -3.2613   19.5754 H      0  0  0         999    31
    4.9073    0.0706   22.6090 H      0  0  0         999    32
    7.5071    2.7601   22.5516 H      0  0  0         999    33
    5.8007    3.1444   22.3195 H      0  0  0         999    34
    4.0990    2.2607   23.8700 H      0  0  0         999    35
    3.7001    1.4424   26.1775 H      0  0  0         999    36
    5.5814    0.5917   27.4845 H      0  0  0         999    37
    8.2214    1.3635   24.4008 H      0  0  0         999    38
    6.9731    1.9641   19.6833 H      0  0  0         999    39
    9.0243    0.9841   19.8003 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4 22  1  0
  4 26  1  0
  5  6  1  0
  5 13  1  0
  5 27  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 29  1  0
  9 10  2  0
  9 30  1  0
 10 12  1  0
 10 11  1  0
 12 31  1  0
 13 14  2  0
 13 32  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 15 33  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  1  0
 22 39  1  0
 23 40  1  0
M  END
>  <Name>  (510)
DAR-DIA-43a5904b-6
 
>  <G-TOT>  (510)
-32.772
 
>  <RESIDUE_1>  (510)
SER(144)A
 
>  <RESIDUE_2>  (510)
GLU(166)A
 
>  <RESIDUE_3>  (510)
GLN(189)A
 
>  <original SMILES>  (510)
NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O
 
>  <ref_mols>  (510)
x0874_0
 
>  <ref_pdb>  (510)
x1093_0
 
$$$$
WAR-XCH-b6889685-27
  THINK    52020    3D                        WAR-XCH-B6889685-27(3)
 
 47 49                        999 V2000
   10.3640    7.0596   26.1440 C      0  0  0         999     1
   11.0577    6.4970   24.9425 C      0  0  0         999     2
   12.3094    7.0038   24.5513 C      0  0  0         999     3
   12.9613    6.4762   23.4216 C      0  0  0         999     4
   12.3619    5.4413   22.6823 C      0  0  0         999     5
   11.1087    4.9333   23.0732 C      0  0  0         999     6
   10.4976    3.8815   22.3215 N      0  0  0           1  1822
    9.2293    3.3581   22.7246 C      0  2  0         999     8
    8.4573    2.8904   21.4771 C      0  0  0         999     9
    7.2431    1.9925   21.7882 C      0  0  0         999    10
    7.5910    0.9280   22.7389 N      0  0  0         999    11
    7.3519   -0.4526   22.4528 C      0  0  0         999    12
    6.7840   -0.8272   21.2224 C      0  0  0         999    13
    6.5474   -2.1852   20.9402 C      0  0  0         999    14
    6.8784   -3.1693   21.8880 C      0  0  0         999    15
    6.5729   -4.9208   21.5232 S      0  0  0         999    16
    6.2405   -5.7126   22.9240 N      0  0  0           1  1309
    7.7453   -5.4874   20.9322 O      0  0  0           1   312
    5.4684   -5.0433   20.6231 O      0  0  0         999    19
    7.4470   -2.7952   23.1201 C      0  0  0         999    20
    7.6846   -1.4374   23.4021 C      0  0  0         999    21
    8.1991    1.3678   24.0001 C      0  0  0         999    22
    9.4514    2.2309   23.7458 C      0  0  0         999    23
   10.4572    5.4603   24.2035 C      0  0  0         999    24
    9.4222    6.5517   26.2906 H      0  0  0         999    25
   10.1834    8.1136   25.9930 H      0  0  0         999    26
   10.9864    6.9223   27.0158 H      0  0  0         999    27
   12.7580    7.7767   25.1026 H      0  0  0         999    28
   13.8961    6.8555   23.1304 H      0  0  0         999    29
   12.8487    5.0478   21.8393 H      0  0  0         999    30
   10.9434    3.5230   21.5381 H      0  0  0         999    31
    8.6672    4.1478   23.2009 H      0  0  0         999    32
    8.1221    3.7566   20.9260 H      0  0  0         999    33
    9.1368    2.3333   20.8492 H      0  0  0         999    34
    6.8852    1.5478   20.8714 H      0  0  0         999    35
    6.4576    2.5996   22.2135 H      0  0  0         999    36
    6.5364   -0.0931   20.5138 H      0  0  0         999    37
    6.1232   -2.4636   20.0209 H      0  0  0         999    38
    6.0698   -6.6802   22.7376 H      0  0  0         999    39
    7.0187   -5.6269   23.5460 H      0  0  0         999    40
    7.6939   -3.5295   23.8290 H      0  0  0         999    41
    8.1101   -1.1586   24.3206 H      0  0  0         999    42
    8.4757    0.5018   24.5831 H      0  0  0         999    43
    7.4776    1.9495   24.5545 H      0  0  0         999    44
    9.7779    2.6618   24.6807 H      0  0  0         999    45
   10.2368    1.5882   23.3760 H      0  0  0         999    46
    9.5231    5.0802   24.4958 H      0  0  0         999    47
  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  2  0
  5 30  1  0
  6 24  1  0
  6  7  1  0
  7  8  1  0
  7 31  1  0
  8  9  1  0
  8 23  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  1  0
 11 22  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 15 20  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 17 39  1  0
 17 40  1  0
 20 21  1  0
 20 41  1  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
M  END
>  <Name>  (511)
WAR-XCH-b6889685-27
 
>  <G-TOT>  (511)
-32.727
 
>  <RESIDUE_1>  (511)
HIS(41)A
 
>  <RESIDUE_2>  (511)
ASN(142)A
 
>  <RESIDUE_3>  (511)
GLN(189)A
 
>  <original SMILES>  (511)
Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
 
>  <ref_mols>  (511)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (511)
x1093_0
 
$$$$
CHR-SOS-6c45c019-1
  THINK    52020    3D                        CHR-SOS-6C45C019-1(3)
 
 47 49                        999 V2000
    7.7290    1.8716   19.8441 C      0  0  0         999     1
    7.1361    1.0947   18.7101 C      0  0  0         999     2
    6.4644    1.7449   17.6599 C      0  0  0         999     3
    5.9338    0.9708   16.6079 C      0  0  0         999     4
    6.0323   -0.3776   16.5599 N      0  0  0           1  1344
    6.6700   -1.0054   17.5769 C      0  0  0         999     6
    7.2340   -0.3054   18.6632 C      0  0  0         999     7
    7.9008   -1.0162   19.7097 N      0  0  0         999     8
    8.4351   -0.3392   20.7548 C      0  0  0         999     9
    8.3419    0.8641   20.8061 O      0  0  0           1  1621
    9.0739   -1.0120   21.7424 N      0  0  0         999    11
    9.6701   -0.2947   22.8263 C      0  0  0         999    12
    8.6698   -0.1274   23.9275 C      0  0  0         999    13
    7.8599    0.0080   24.8190 C      0  0  0         999    14
    6.8596    0.1752   25.9201 C      0  0  0         999    15
    7.1734    0.9706   26.9707 N      0  0  0           1  1823
    6.2545    1.1179   27.9526 C      0  0  0         999    17
    4.9963    0.4823   27.9317 C      0  0  0         999    18
    4.6745   -0.3521   26.8468 C      0  0  0         999    19
    5.6261   -0.5011   25.8248 C      0  0  0         999    20
   10.8746   -1.0694   23.3447 C      0  0  0         999    21
   11.5417   -0.2989   24.4764 C      0  0  0         999    22
   12.0073    1.0622   23.9762 C      0  0  0         999    23
   10.8177    1.8646   23.4661 C      0  0  0         999    24
   10.1411    1.1222   22.3212 C      0  0  0         999    25
    8.1973    1.1932   20.5419 H      0  0  0         999    26
    6.9488    2.4225   20.3482 H      0  0  0         999    27
    8.4671    2.5609   19.4614 H      0  0  0         999    28
    6.3598    2.7896   17.6592 H      0  0  0         999    29
    5.4388    1.4643   15.8244 H      0  0  0         999    30
    6.7473   -2.0523   17.5554 H      0  0  0         999    31
    7.9706   -1.9829   19.6714 H      0  0  0         999    32
    9.1267   -1.9801   21.7141 H      0  0  0         999    33
    6.4896    1.7348   28.7691 H      0  0  0         999    34
    4.3108    0.6297   28.7133 H      0  0  0         999    35
    3.7505   -0.8489   26.8021 H      0  0  0         999    36
    5.4205   -1.1118   24.9958 H      0  0  0         999    37
   10.5507   -2.0328   23.7096 H      0  0  0         999    38
   11.5825   -1.2102   22.5413 H      0  0  0         999    39
   12.3923   -0.8579   24.8375 H      0  0  0         999    40
   10.8351   -0.1620   25.2816 H      0  0  0         999    41
   12.4805    1.5984   24.7855 H      0  0  0         999    42
   12.7174    0.9252   23.1740 H      0  0  0         999    43
   11.1589    2.8277   23.1163 H      0  0  0         999    44
   10.1098    2.0055   24.2695 H      0  0  0         999    45
    9.2842    1.6864   21.9840 H      0  0  0         999    46
   10.8389    1.0019   21.5057 H      0  0  0         999    47
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 12 21  1  0
 12 25  1  0
 13 14  3  0
 14 15  1  0
 15 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 20  2  0
 19 36  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 23 43  1  0
 24 25  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END
>  <Name>  (512)
CHR-SOS-6c45c019-1
 
>  <G-TOT>  (512)
-32.703
 
>  <RESIDUE_1>  (512)
SER(144)A
 
>  <RESIDUE_2>  (512)
GLU(166)A
 
>  <RESIDUE_3>  (512)
GLN(189)A
 
>  <original SMILES>  (512)
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1
 
>  <ref_mols>  (512)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (512)
x1093_0
 
$$$$
BAR-COM-ebf5acce-6
  THINK    52020    3D                        BAR-COM-EBF5ACCE-6(1)
 
 49 50                        999 V2000
    9.6293    0.4831   20.8816 C      0  0  0         999     1
    8.4337    0.2768   20.0047 C      0  0  0         999     2
    8.4978   -0.5629   18.8788 C      0  0  0         999     3
    7.3416   -0.7353   18.0910 C      0  0  0         999     4
    6.1655   -0.1233   18.3603 N      0  0  0           1  1344
    6.1063    0.6942   19.4386 C      0  0  0         999     6
    7.2147    0.9162   20.2817 C      0  0  0         999     7
    7.0977    1.7861   21.4106 N      0  0  0         999     8
    5.8538    2.4342   21.6881 C      0  0  0         999     9
    5.7161    2.6578   23.1884 C      0  2  0         999    10
    4.4543    3.3178   23.4620 N      0  0  0         999    11
    5.7569    1.3228   23.9200 C      0  0  0         999    12
    6.9810    0.6823   23.6544 O      0  0  0           1  1823
    5.6187    1.5467   25.4200 C      0  0  0         999    14
    4.6115    0.4450   23.4327 C      0  0  0         999    15
    8.1659    1.9958   22.2179 C      0  0  0         999    16
    9.2165    1.4480   21.9833 O      0  0  0           1  1621
    8.0435    2.9063   23.3997 C      0  0  0         999    18
    8.3931    4.3050   22.9965 C      0  0  0         999    19
    9.7228    4.7516   23.0896 C      0  0  0         999    20
   10.0523    6.0664   22.7117 C      0  0  0         999    21
    9.0525    6.9351   22.2407 C      0  0  0         999    22
    7.7207    6.4886   22.1472 C      0  0  0         999    23
    6.4513    7.5897   21.5509 Cl     0  0  0         999    24
    7.3914    5.1736   22.5239 C      0  0  0         999    25
    9.3763    1.1577   21.6859 H      0  0  0         999    26
   10.4336    0.9063   20.2980 H      0  0  0         999    27
    9.9428   -0.4655   21.2922 H      0  0  0         999    28
    9.3917   -1.0538   18.6291 H      0  0  0         999    29
    7.3961   -1.3686   17.2550 H      0  0  0         999    30
    5.2014    1.1806   19.6550 H      0  0  0         999    31
    5.8241    3.3866   21.1795 H      0  0  0         999    32
    5.0400    1.8150   21.3406 H      0  0  0         999    33
    6.5282    3.2803   23.5339 H      0  0  0         999    34
    4.3541    3.4696   24.4454 H      0  0  0         999    35
    3.7026    2.7442   23.1365 H      0  0  0         999    36
    6.9780   -0.1533   24.1270 H      0  0  0         999    37
    5.6477    0.5998   25.9390 H      0  0  0         999    38
    4.6793    2.0380   25.6238 H      0  0  0         999    39
    6.4310    2.1692   25.7654 H      0  0  0         999    40
    4.6307   -0.5051   23.9457 H      0  0  0         999    41
    3.6722    0.9395   23.6307 H      0  0  0         999    42
    4.7132    0.2806   22.3704 H      0  0  0         999    43
    7.0285    2.8821   23.7674 H      0  0  0         999    44
    8.7160    2.5775   24.1782 H      0  0  0         999    45
   10.4705    4.1041   23.4412 H      0  0  0         999    46
   11.0458    6.3990   22.7818 H      0  0  0         999    47
    9.2986    7.9162   21.9587 H      0  0  0         999    48
    6.3982    4.8403   22.4526 H      0  0  0         999    49
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 32  1  0
  9 33  1  0
 10 11  1  0
 10 12  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 14  1  0
 12 15  1  0
 12 13  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 44  1  0
 18 45  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 22 23  2  0
 22 48  1  0
 23 25  1  0
 23 24  1  0
 25 49  1  0
M  END
>  <Name>  (513)
BAR-COM-ebf5acce-6
 
>  <G-TOT>  (513)
-32.668
 
>  <RESIDUE_1>  (513)
SER(144)A
 
>  <RESIDUE_2>  (513)
GLU(166)A
 
>  <RESIDUE_3>  (513)
GLN(189)A
 
>  <original SMILES>  (513)
Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (513)
x0072_0
 
>  <ref_pdb>  (513)
x1093_0
 
$$$$
SIM-DEM-5935bd74-5
  THINK    52020    3D                        SIM-DEM-5935BD74-5(1)
 
 42 43                        999 V2000
    6.7414   -6.1880   20.1805 C      0  0  0         999     1
    5.8621   -5.0514   21.2895 S      0  0  0         999     2
    4.6144   -5.6388   21.6676 O      0  0  0         999     3
    5.6278   -3.8092   20.6206 O      0  0  0           1  1335
    6.7646   -4.7934   22.6381 N      0  0  0           1  1309
    8.0438   -4.2147   22.2756 C      0  0  0         999     6
    8.8784   -3.9707   23.5260 C      0  0  0         999     7
    8.1863   -3.0565   24.4137 N      0  0  0         999     8
    6.8966   -3.6473   24.7899 C      0  0  0         999     9
    6.0916   -2.6986   25.7012 C      0  0  0         999    10
    5.9958   -1.2605   25.1667 C      0  0  0         999    11
    7.3422   -0.7266   24.6440 C      0  1  0         999    12
    7.5649    0.7214   24.2994 C      0  0  0         999    13
    8.5412    1.1477   23.4668 C      0  0  0         999    14
    8.7725    2.9262   23.1887 S      0  0  0         999    15
   10.3564    3.2201   22.8647 N      0  0  0           1  1624
    7.9824    3.3316   22.0677 O      0  0  0         999    17
    8.3725    3.6550   24.3525 O      0  0  0         999    18
    9.4124    0.1889   22.7883 C      0  0  0         999    19
    9.2293   -1.1437   22.9362 C      0  0  0         999    20
    8.1284   -1.7373   23.7745 C      0  2  0         999    21
    7.6871   -5.7582   19.8855 H      0  0  0         999    22
    6.1398   -6.3676   19.3016 H      0  0  0         999    23
    6.9168   -7.1231   20.6917 H      0  0  0         999    24
    6.9154   -5.6634   23.1078 H      0  0  0         999    25
    8.5707   -4.8924   21.6201 H      0  0  0         999    26
    7.8810   -3.2768   21.7651 H      0  0  0         999    27
    9.8300   -3.5445   23.2438 H      0  0  0         999    28
    9.0432   -4.9087   24.0354 H      0  0  0         999    29
    7.0694   -4.5785   25.3093 H      0  0  0         999    30
    6.3252   -3.8444   23.8949 H      0  0  0         999    31
    5.0947   -3.0943   25.8287 H      0  0  0         999    32
    6.5711   -2.6697   26.6686 H      0  0  0         999    33
    5.6405   -0.6132   25.9550 H      0  0  0         999    34
    5.2808   -1.2414   24.3574 H      0  0  0         999    35
    7.9222   -0.7846   25.5534 H      0  0  0         999    36
    6.9285    1.4384   24.7282 H      0  0  0         999    37
   10.4981    4.1975   22.7093 H      0  0  0         999    38
   10.6274    2.7114   22.0473 H      0  0  0         999    39
   10.1915    0.5396   22.1777 H      0  0  0         999    40
    9.8873   -1.7958   22.4417 H      0  0  0         999    41
    7.3944   -1.9337   23.0069 H      0  0  0         999    42
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 21  1  0
  9 10  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 21  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 38  1  0
 16 39  1  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 42  1  0
M  END
>  <Name>  (514)
SIM-DEM-5935bd74-5
 
>  <G-TOT>  (514)
-32.575
 
>  <RESIDUE_1>  (514)
ASN(142)A
 
>  <RESIDUE_2>  (514)
GLY(143)A
 
>  <RESIDUE_3>  (514)
GLU(166)A
 
>  <original SMILES>  (514)
CS(=O)(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21
 
>  <ref_mols>  (514)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (514)
x1093_0
 
$$$$
CHR-SOS-70e4c98a-12
  THINK    52020    3D                        CHR-SOS-70E4C98A-12(1)
 
 50 52                        999 V2000
    6.1685   -5.4239   23.2888 N      0  0  0           1  1309
    7.0416   -4.9778   24.6073 S      0  0  0         999     2
    6.7972   -5.9063   25.6671 O      0  0  0         999     3
    8.4349   -4.9654   24.2848 O      0  0  0         999     4
    6.5173   -3.3224   25.1350 C      0  0  0         999     5
    5.4728   -3.1781   26.0655 C      0  0  0         999     6
    5.0658   -1.8950   26.4744 C      0  0  0         999     7
    5.7026   -0.7551   25.9534 C      0  0  0         999     8
    6.7486   -0.8985   25.0216 C      0  0  0         999     9
    7.3861    0.2414   24.4985 O      0  0  0           1  1823
    8.3748   -0.2128   23.6061 C      0  0  0         999    11
    9.5303    0.7790   23.5773 C      0  0  0         999    12
    9.0414    2.1213   23.1301 C      0  0  0         999    13
    9.0455    2.3955   21.9537 O      0  0  0           1  1621
    8.5971    3.0229   24.0388 N      0  0  0         999    15
    8.1309    4.3037   23.6063 C      0  0  0         999    16
    7.6690    5.2425   24.5429 C      0  0  0         999    17
    7.2145    6.4842   24.0643 C      0  0  0         999    18
    7.2541    6.7353   22.6774 C      0  0  0         999    19
    7.7040    5.8334   21.7752 N      0  0  0         999    20
    8.1319    4.6328   22.2351 C      0  0  0         999    21
    8.8823   -1.5744   24.0624 C      0  0  0         999    22
    9.9278   -2.0951   23.0846 C      0  0  0         999    23
    9.3184   -2.2347   21.6958 C      0  0  0         999    24
    8.8166   -0.8816   21.2086 C      0  0  0         999    25
    7.7567   -0.3452   22.1617 C      0  0  0         999    26
    7.1564   -2.1818   24.6134 C      0  0  0         999    27
    6.4472   -6.3356   22.9868 H      0  0  0         999    28
    5.1963   -5.4353   23.5232 H      0  0  0         999    29
    4.9964   -4.0283   26.4554 H      0  0  0         999    30
    4.2854   -1.7886   27.1694 H      0  0  0         999    31
    5.3986    0.2025   26.2584 H      0  0  0         999    32
    9.9542    0.8636   24.5674 H      0  0  0         999    33
   10.2878    0.4268   22.8927 H      0  0  0         999    34
    8.5951    2.7994   24.9826 H      0  0  0         999    35
    7.6629    5.0239   25.5699 H      0  0  0         999    36
    6.8521    7.2121   24.7285 H      0  0  0         999    37
    6.9188    7.6671   22.3285 H      0  0  0         999    38
    8.4770    3.9210   21.5449 H      0  0  0         999    39
    9.3243   -1.4818   25.0436 H      0  0  0         999    40
    8.0561   -2.2683   24.1057 H      0  0  0         999    41
   10.2820   -3.0592   23.4187 H      0  0  0         999    42
   10.7562   -1.4035   23.0445 H      0  0  0         999    43
   10.0672   -2.6065   21.0116 H      0  0  0         999    44
    8.4928   -2.9298   21.7350 H      0  0  0         999    45
    8.3891   -0.9919   20.2228 H      0  0  0         999    46
    9.6429   -0.1878   21.1649 H      0  0  0         999    47
    7.4263    0.6254   21.8223 H      0  0  0         999    48
    6.9176   -1.0242   22.1885 H      0  0  0         999    49
    7.9371   -2.2886   23.9194 H      0  0  0         999    50
  1  2  1  0
  1 28  1  0
  1 29  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 27  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8  9  2  0
  8 32  1  0
  9 27  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 11 26  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 14  2  0
 13 15  1  0
 15 16  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 38  1  0
 20 21  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  1  0
 23 42  1  0
 23 43  1  0
 24 25  1  0
 24 44  1  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
M  END
>  <Name>  (515)
CHR-SOS-70e4c98a-12
 
>  <G-TOT>  (515)
-32.501
 
>  <RESIDUE_1>  (515)
ASN(142)A
 
>  <RESIDUE_2>  (515)
GLU(166)A
 
>  <RESIDUE_3>  (515)
GLN(189)A
 
>  <original SMILES>  (515)
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1
 
>  <ref_mols>  (515)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (515)
x1093_0
 
$$$$
LON-WEI-b8d98729-6
  THINK    52020    3D                        LON-WEI-B8D98729-6(13)
 
 52 53                        999 V2000
    5.6704   -1.2186   18.8099 C      0  0  0         999     1
    6.0316   -0.9067   20.0588 C      0  0  0         999     2
    6.2863   -1.9912   21.0589 C      0  0  0         999     3
    6.1565   -3.1492   20.7404 O      0  0  0           1  1335
    6.6623   -1.6738   22.3214 N      0  0  0         999     5
    6.9018   -2.7095   23.2779 C      0  0  0         999     6
    6.7531   -4.0576   22.9073 C      0  0  0         999     7
    6.9878   -5.0770   23.8484 C      0  0  0         999     8
    7.3714   -4.7489   25.1606 C      0  0  0         999     9
    7.6738   -6.0642   26.3740 S      0  0  0         999    10
    8.9217   -5.3412   27.4760 C      0  0  0         999    11
    7.5205   -3.3994   25.5325 C      0  0  0         999    12
    7.2867   -2.3801   24.5913 C      0  0  0         999    13
    6.8195   -0.3031   22.6974 C      0  1  0         999    14
    8.2279    0.1322   22.4371 C      0  0  0         999    15
    8.5146    0.6074   21.3642 O      0  0  0           1  1621
    9.1735   -0.0058   23.3975 N      0  0  0         999    17
   10.5174    0.4120   23.1429 C      0  0  0         999    18
   11.3768    0.1513   24.3728 C      0  0  0         999    19
   11.0749   -0.3706   21.9612 C      0  0  0         999    20
   10.5334    1.9001   22.8188 C      0  0  0         999    21
    6.5128   -0.1492   24.1546 C      0  0  0         999    22
    5.5893   -1.0045   24.7770 C      0  0  0         999    23
    5.3315   -0.8136   26.1459 C      0  0  0         999    24
    6.0149    0.2113   26.8313 C      0  0  0         999    25
    6.9084    1.0324   26.2332 N      0  0  0           1  1823
    7.1491    0.8556   24.9119 C      0  0  0         999    27
    5.4921   -0.4571   18.1093 H      0  0  0         999    28
    5.5651   -2.2250   18.5295 H      0  0  0         999    29
    6.1369    0.0996   20.3390 H      0  0  0         999    30
    6.4667   -4.3038   21.9276 H      0  0  0         999    31
    6.8764   -6.0833   23.5704 H      0  0  0         999    32
    9.1815   -6.0481   28.2501 H      0  0  0         999    33
    9.8046   -5.0949   26.9049 H      0  0  0         999    34
    8.5248   -4.4442   27.9277 H      0  0  0         999    35
    7.8061   -3.1536   26.5125 H      0  0  0         999    36
    7.3995   -1.3738   24.8684 H      0  0  0         999    37
    6.1414    0.3082   22.1206 H      0  0  0         999    38
    8.9392   -0.3877   24.2577 H      0  0  0         999    39
   10.9898    0.7020   25.2173 H      0  0  0         999    40
   12.3907    0.4658   24.1745 H      0  0  0         999    41
   11.3671   -0.9047   24.5991 H      0  0  0         999    42
   10.4721   -0.1925   21.0829 H      0  0  0         999    43
   12.0897   -0.0547   21.7693 H      0  0  0         999    44
   11.0661   -1.4251   22.1939 H      0  0  0         999    45
    9.9261    2.0948   21.9473 H      0  0  0         999    46
   11.5486    2.2135   22.6253 H      0  0  0         999    47
   10.1417    2.4539   23.6593 H      0  0  0         999    48
    5.1057   -1.7639   24.2365 H      0  0  0         999    49
    4.6414   -1.4242   26.6493 H      0  0  0         999    50
    5.8212    0.3438   27.8548 H      0  0  0         999    51
    7.8352    1.4907   24.4339 H      0  0  0         999    52
  1  2  2  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  9 12  2  0
  9 10  1  0
 10 11  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 13  1  0
 12 36  1  0
 13 37  1  0
 14 15  1  0
 14 22  1  0
 14 38  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 27 52  1  0
M  END
>  <Name>  (516)
LON-WEI-b8d98729-6
 
>  <G-TOT>  (516)
-32.427
 
>  <RESIDUE_1>  (516)
GLY(143)A
 
>  <RESIDUE_2>  (516)
GLU(166)A
 
>  <RESIDUE_3>  (516)
GLN(189)A
 
>  <original SMILES>  (516)
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (516)
x0072_0
 
>  <ref_pdb>  (516)
x1093_0
 
$$$$
BAR-COM-4e090d3a-6
  THINK    52020    3D                        BAR-COM-4E090D3A-6(11)
 
 47 50                        999 V2000
    5.3876   -1.8197   18.9756 C      0  0  0         999     1
    6.1380   -2.1804   20.1384 N      0  0  0         999     2
    5.9244   -3.3251   20.9103 N      0  0  0           1  1335
    6.8637   -3.3119   21.9408 N      0  0  0         999  1339
    7.6654   -2.1272   21.7950 C      0  0  0         999     5
    7.1958   -1.4411   20.6747 C      0  0  0         999     6
    7.7289   -0.1470   20.1432 C      0  0  0         999     7
    8.3010    0.6482   21.2750 C      0  0  0         999     8
    9.2161    1.4084   21.0644 O      0  0  0           1  1621
    7.7968    0.5164   22.5258 N      0  0  0         999    10
    8.3478    1.2789   23.6029 C      0  2  0         999    11
    7.6186    2.5806   23.7231 C      0  0  0         999    12
    8.0675    3.7063   23.0099 C      0  0  0         999    13
    7.3833    4.9307   23.1227 C      0  0  0         999    14
    6.2500    5.0305   23.9488 C      0  0  0         999    15
    5.7999    3.9041   24.6634 C      0  0  0         999    16
    6.4834    2.6794   24.5497 C      0  0  0         999    17
    8.2060    0.5099   24.8796 C      0  0  0         999    18
    7.1566    0.5825   25.7129 N      0  0  0           1  1823
    7.4170   -0.2828   26.7730 C      0  0  0         999    20
    6.6435   -0.5799   27.9091 C      0  0  0         999    21
    7.1162   -1.5008   28.8620 C      0  0  0         999    22
    8.3625   -2.1254   28.6797 C      0  0  0         999    23
    9.1376   -1.8287   27.5425 C      0  0  0         999    24
    8.6645   -0.9083   26.5891 C      0  0  0         999    25
    9.1460   -0.3912   25.3838 N      0  0  0         999    26
   10.3926   -0.7282   24.7694 C      0  0  0         999    27
    4.6339   -2.5710   18.7921 H      0  0  0         999    28
    6.0503   -1.7601   18.1248 H      0  0  0         999    29
    4.9135   -0.8621   19.1332 H      0  0  0         999    30
    8.4582   -1.8327   22.4173 H      0  0  0         999    31
    8.5032   -0.3483   19.4174 H      0  0  0         999    32
    6.9298    0.4098   19.6761 H      0  0  0         999    33
    7.0620   -0.0953   22.6907 H      0  0  0         999    34
    9.3936    1.4685   23.4114 H      0  0  0         999    35
    8.9136    3.6330   22.3925 H      0  0  0         999    36
    7.7196    5.7706   22.5894 H      0  0  0         999    37
    5.7398    5.9445   24.0327 H      0  0  0         999    38
    4.9540    3.9780   25.2811 H      0  0  0         999    39
    6.1465    1.8390   25.0817 H      0  0  0         999    40
    5.7124   -0.1139   28.0462 H      0  0  0         999    41
    6.5377   -1.7219   29.7100 H      0  0  0         999    42
    8.7151   -2.8127   29.3910 H      0  0  0         999    43
   10.0689   -2.2942   27.4060 H      0  0  0         999    44
   10.4947   -0.1736   23.8485 H      0  0  0         999    45
   10.4133   -1.7867   24.5558 H      0  0  0         999    46
   11.2047   -0.4771   25.4357 H      0  0  0         999    47
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 31  1  0
  6  7  1  0
  7  8  1  0
  7 32  1  0
  7 33  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 34  1  0
 11 12  1  0
 11 18  1  0
 11 35  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 39  1  0
 17 40  1  0
 18 19  2  0
 18 26  1  0
 19 20  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 27  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
>  <Name>  (517)
BAR-COM-4e090d3a-6
 
>  <G-TOT>  (517)
-32.234
 
>  <RESIDUE_1>  (517)
GLY(143)A
 
>  <RESIDUE_2>  (517)
GLU(166)A
 
>  <RESIDUE_3>  (517)
GLN(189)A
 
>  <original SMILES>  (517)
Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C
 
>  <ref_mols>  (517)
x0434_0
 
>  <ref_pdb>  (517)
x1093_0
 
$$$$
SWA-SYN-d2e6fa14-9
  THINK    52020    3D                        SWA-SYN-D2E6FA14-9(19)
 
 47 50                        999 V2000
    7.0311   -0.0945   25.8909 O      0  0  0           1  1823
    7.8494   -0.9272   25.5806 C      0  0  0         999     2
    7.4857   -2.2282   25.4743 N      0  0  0         999     3
    6.1102   -2.6749   25.7234 C      0  0  0         999     4
    5.5476   -3.4521   24.5162 C      0  0  0         999     5
    6.4856   -4.5540   23.9978 C      0  0  0         999     6
    6.0282   -4.9921   22.6935 N      0  0  0         999     7
    6.9225   -6.1437   22.1915 S      0  0  0         999     8
    7.7859   -5.6553   21.1615 O      0  0  0           1   312
    7.6915   -6.6817   23.2704 O      0  0  0         999  1823
    5.9935   -7.2244   21.6055 C      0  0  0         999    11
    4.5586   -6.9129   22.0826 C      0  0  0         999    12
    4.5950   -5.5514   22.8085 C      0  0  0         999    13
    7.9496   -4.0898   23.8891 C      0  0  0         999    14
    8.4443   -3.2775   25.1028 C      0  0  0         999    15
    9.2655   -0.5222   25.3133 C      0  0  0         999    16
    9.4279   -0.1848   23.8639 C      0  0  0         999    17
    9.7930   -1.0713   22.8516 C      0  0  0         999    18
    9.8316   -0.3463   21.6580 N      0  0  0         999    19
    9.4872    0.9855   21.9043 C      0  0  0         999    20
    9.3988    2.0213   21.0385 N      0  0  0           1  1621
    9.0508    3.2341   21.5311 C      0  0  0         999    22
    8.7733    3.4447   22.8975 C      0  0  0         999    23
    8.8602    2.3682   23.7951 C      0  0  0         999    24
    9.2320    1.1119   23.2850 C      0  0  0         999    25
    5.4857   -1.8150   25.9159 H      0  0  0         999    26
    6.1008   -3.3178   26.5912 H      0  0  0         999    27
    4.6023   -3.8954   24.7924 H      0  0  0         999    28
    5.3718   -2.7511   23.7137 H      0  0  0         999    29
    6.4402   -5.3921   24.6775 H      0  0  0         999    30
    6.2931   -8.1957   21.9706 H      0  0  0         999    31
    6.0373   -7.2048   20.5266 H      0  0  0         999    32
    3.8995   -6.8505   21.2294 H      0  0  0         999    33
    4.2178   -7.6835   22.7581 H      0  0  0         999    34
    3.9027   -4.8710   22.3349 H      0  0  0         999    35
    4.3320   -5.6806   23.8479 H      0  0  0         999    36
    8.5841   -4.9545   23.7625 H      0  0  0         999    37
    8.0428   -3.4712   23.0087 H      0  0  0         999    38
    9.3944   -2.8230   24.8635 H      0  0  0         999    39
    8.5762   -3.9451   25.9415 H      0  0  0         999    40
    9.5104    0.3424   25.9124 H      0  0  0         999    41
    9.9271   -1.3364   25.5695 H      0  0  0         999    42
   10.0005   -2.0943   22.9653 H      0  0  0         999    43
   10.0625   -0.7120   20.7898 H      0  0  0         999    44
    8.9854    4.0480   20.8709 H      0  0  0         999    45
    8.5036    4.3995   23.2412 H      0  0  0         999    46
    8.6536    2.4977   24.8164 H      0  0  0         999    47
  1  2  2  0
  2 16  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6 14  1  0
  6  7  1  0
  6 30  1  0
  7 13  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  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 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 17  1  0
 16 41  1  0
 16 42  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 44  1  0
 20 25  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 45  1  0
 23 24  2  0
 23 46  1  0
 24 25  1  0
 24 47  1  0
M  END
>  <Name>  (518)
SWA-SYN-d2e6fa14-9
 
>  <G-TOT>  (518)
-32.227
 
>  <RESIDUE_1>  (518)
HIS(41)A
 
>  <RESIDUE_2>  (518)
GLU(166)A
 
>  <RESIDUE_3>  (518)
GLN(189)A
 
>  <original SMILES>  (518)
O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1
 
>  <ref_mols>  (518)
X_1093_0,2e
 
>  <ref_pdb>  (518)
x1093_0
 
$$$$
SWA-SYN-6423ea73-10
  THINK    52020    3D                        SWA-SYN-6423EA73-10(19)
 
 47 50                        999 V2000
    7.0311   -0.0945   25.8909 O      0  0  0           1  1823
    7.8494   -0.9272   25.5806 C      0  0  0         999     2
    7.4857   -2.2282   25.4743 N      0  0  0         999     3
    6.1102   -2.6749   25.7234 C      0  0  0         999     4
    5.5476   -3.4521   24.5162 C      0  0  0         999     5
    6.4856   -4.5540   23.9978 C      0  0  0         999     6
    6.0282   -4.9921   22.6935 N      0  0  0         999     7
    6.9225   -6.1437   22.1915 S      0  0  0         999     8
    7.7859   -5.6553   21.1615 O      0  0  0           1   312
    7.6915   -6.6817   23.2704 O      0  0  0         999  1823
    5.9935   -7.2244   21.6055 C      0  0  0         999    11
    4.5586   -6.9129   22.0826 C      0  0  0         999    12
    4.5950   -5.5514   22.8085 C      0  0  0         999    13
    7.9496   -4.0898   23.8891 C      0  0  0         999    14
    8.4443   -3.2775   25.1028 C      0  0  0         999    15
    9.2655   -0.5222   25.3133 C      0  0  0         999    16
    9.4279   -0.1848   23.8639 C      0  0  0         999    17
    9.7930   -1.0713   22.8516 C      0  0  0         999    18
    9.8316   -0.3463   21.6580 N      0  0  0         999    19
    9.4872    0.9855   21.9043 C      0  0  0         999    20
    9.3988    2.0213   21.0385 N      0  0  0           1  1621
    9.0508    3.2341   21.5311 C      0  0  0         999    22
    8.7733    3.4447   22.8975 C      0  0  0         999    23
    8.8602    2.3682   23.7951 C      0  0  0         999    24
    9.2320    1.1119   23.2850 C      0  0  0         999    25
    5.4857   -1.8150   25.9159 H      0  0  0         999    26
    6.1008   -3.3178   26.5912 H      0  0  0         999    27
    4.6023   -3.8954   24.7924 H      0  0  0         999    28
    5.3718   -2.7511   23.7137 H      0  0  0         999    29
    6.4402   -5.3921   24.6775 H      0  0  0         999    30
    6.2931   -8.1957   21.9706 H      0  0  0         999    31
    6.0373   -7.2048   20.5266 H      0  0  0         999    32
    3.8995   -6.8505   21.2294 H      0  0  0         999    33
    4.2178   -7.6835   22.7581 H      0  0  0         999    34
    3.9027   -4.8710   22.3349 H      0  0  0         999    35
    4.3320   -5.6806   23.8479 H      0  0  0         999    36
    8.5841   -4.9545   23.7625 H      0  0  0         999    37
    8.0428   -3.4712   23.0087 H      0  0  0         999    38
    9.3944   -2.8230   24.8635 H      0  0  0         999    39
    8.5762   -3.9451   25.9415 H      0  0  0         999    40
    9.5104    0.3424   25.9124 H      0  0  0         999    41
    9.9271   -1.3364   25.5695 H      0  0  0         999    42
   10.0005   -2.0943   22.9653 H      0  0  0         999    43
   10.0625   -0.7120   20.7898 H      0  0  0         999    44
    8.9854    4.0480   20.8709 H      0  0  0         999    45
    8.5036    4.3995   23.2412 H      0  0  0         999    46
    8.6536    2.4977   24.8164 H      0  0  0         999    47
  1  2  2  0
  2 16  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6 14  1  0
  6  7  1  0
  6 30  1  0
  7 13  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  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 35  1  0
 13 36  1  0
 14 15  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 17  1  0
 16 41  1  0
 16 42  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 44  1  0
 20 25  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 45  1  0
 23 24  2  0
 23 46  1  0
 24 25  1  0
 24 47  1  0
M  END
>  <Name>  (519)
SWA-SYN-6423ea73-10
 
>  <G-TOT>  (519)
-32.227
 
>  <RESIDUE_1>  (519)
HIS(41)A
 
>  <RESIDUE_2>  (519)
GLU(166)A
 
>  <RESIDUE_3>  (519)
GLN(189)A
 
>  <original SMILES>  (519)
O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1
 
>  <ref_mols>  (519)
X_1093_0,42
 
>  <ref_pdb>  (519)
x1093_0
 
$$$$
ERI-UCB-fbdd3ea1-24
  THINK    52020    3D                        ERI-UCB-FBDD3EA1-24(6)
 
 57 58                        999 V2000
    7.1502   -1.9585   26.8990 C      0  0  0         999     1
    6.9894   -1.9073   25.5727 C      0  0  0         999     2
    6.9501   -0.5840   24.8740 C      0  0  0         999     3
    7.0660    0.4375   25.5081 O      0  0  0           1  1823
    6.7852   -0.5309   23.5300 N      0  0  0         999     5
    6.6393   -1.7415   22.7831 C      0  0  0         999     6
    6.4456   -1.8277   21.4485 N      0  0  0         999     7
    6.3570   -3.0811   21.1113 O      0  0  0           1  1335
    6.4889   -3.8864   22.2145 C      0  0  0         999     9
    6.6743   -3.0825   23.3293 C      0  0  0         999    10
    6.4407   -5.3826   22.2146 C      0  0  0         999    11
    6.2210   -5.8751   20.7903 C      0  0  0         999    12
    7.7592   -5.9320   22.7432 C      0  0  0         999    13
    5.2971   -5.8570   23.1015 C      0  0  0         999    14
    6.7572    0.7324   22.8606 C      0  2  0         999    15
    7.2478    0.5688   21.4558 C      0  0  0         999    16
    8.4206    0.7268   21.2133 O      0  0  0           1  1621
    6.3830    0.2462   20.4638 N      0  0  0         999    18
    6.8576    0.0914   19.1238 C      0  0  0         999    19
    5.6958   -0.2688   18.2072 C      0  0  0         999    20
    7.4851    1.3977   18.6555 C      0  0  0         999    21
    7.9011   -1.0171   19.0800 C      0  0  0         999    22
    5.3537    1.2527   22.8397 C      0  0  0         999    23
    5.1182    2.6386   22.8203 C      0  0  0         999    24
    3.7996    3.1291   22.8017 C      0  0  0         999    25
    2.7155    2.2338   22.8023 C      0  0  0         999    26
    2.9503    0.8460   22.8216 C      0  0  0         999    27
    4.2689    0.3556   22.8393 C      0  0  0         999    28
    7.1778   -2.8867   27.3891 H      0  0  0         999    29
    7.2491   -1.0705   27.4505 H      0  0  0         999    30
    6.8905   -2.7953   25.0212 H      0  0  0         999    31
    6.8079   -3.3754   24.3286 H      0  0  0         999    32
    6.1840   -6.9544   20.7743 H      0  0  0         999    33
    7.0331   -5.5354   20.1646 H      0  0  0         999    34
    5.2893   -5.4792   20.4141 H      0  0  0         999    35
    7.7343   -7.0117   22.7471 H      0  0  0         999    36
    8.5670   -5.5948   22.1106 H      0  0  0         999    37
    7.9188   -5.5737   23.7495 H      0  0  0         999    38
    5.2566   -6.9362   23.1061 H      0  0  0         999    39
    4.3645   -5.4652   22.7234 H      0  0  0         999    40
    5.4534   -5.5001   24.1088 H      0  0  0         999    41
    7.3924    1.4313   23.3845 H      0  0  0         999    42
    5.4420    0.1203   20.6627 H      0  0  0         999    43
    5.2434   -1.1945   18.5307 H      0  0  0         999    44
    6.0590   -0.3818   17.1963 H      0  0  0         999    45
    4.9586    0.5198   18.2367 H      0  0  0         999    46
    8.3107    1.6625   19.2993 H      0  0  0         999    47
    7.8435    1.2803   17.6435 H      0  0  0         999    48
    6.7430    2.1818   18.6839 H      0  0  0         999    49
    8.7294   -0.7704   19.7275 H      0  0  0         999    50
    8.2595   -1.1316   18.0677 H      0  0  0         999    51
    7.4534   -1.9435   19.4084 H      0  0  0         999    52
    5.9270    3.3083   22.8198 H      0  0  0         999    53
    3.6249    4.1643   22.7873 H      0  0  0         999    54
    1.7315    2.6001   22.7884 H      0  0  0         999    55
    2.1412    0.1767   22.8228 H      0  0  0         999    56
    4.4438   -0.6797   22.8522 H      0  0  0         999    57
  1  2  2  0
  1 29  1  0
  1 30  1  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 15  1  0
  6 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 32  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 23  1  0
 15 42  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 24 53  1  0
 25 26  1  0
 25 54  1  0
 26 27  2  0
 26 55  1  0
 27 28  1  0
 27 56  1  0
 28 57  1  0
M  END
>  <Name>  (520)
ERI-UCB-fbdd3ea1-24
 
>  <G-TOT>  (520)
-32.224
 
>  <RESIDUE_1>  (520)
GLY(143)A
 
>  <RESIDUE_2>  (520)
GLU(166)A
 
>  <RESIDUE_3>  (520)
GLN(189)A
 
>  <original SMILES>  (520)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccc1
 
>  <ref_mols>  (520)
x0072_0
 
>  <ref_pdb>  (520)
x1093_0
 
$$$$
DAR-DIA-23aa0b97-9
  THINK    52020    3D                        DAR-DIA-23AA0B97-9(1)
 
 29 30                        999 V2000
    9.2261    1.8781   20.9058 N      0  0  0           1  1621
    8.4827    1.1876   20.1757 C      0  0  0         999     2
    7.5924    0.3607   19.3012 C      0  0  0         999     3
    7.2931    0.7751   17.9873 C      0  0  0         999     4
    6.4900    0.0726   17.1555 N      0  0  0           1  1344
    5.9498   -1.0808   17.6168 C      0  0  0         999     6
    6.2031   -1.5689   18.9153 C      0  0  0         999     7
    5.6109   -2.7951   19.3519 N      0  0  0         999     8
    5.8580   -3.2599   20.6005 C      0  0  0         999     9
    5.3530   -4.2928   20.9714 O      0  0  0           1  1335
    6.6714   -2.5662   21.4330 N      0  0  0         999    11
    6.9387   -3.0610   22.7478 C      0  0  0         999    12
    7.7825   -2.3482   23.6239 C      0  0  0         999    13
    8.0762   -2.7715   24.8748 N      0  0  0         999    14
    7.5315   -3.9382   25.2958 C      0  0  0         999    15
    6.6730   -4.7087   24.4848 C      0  0  0         999    16
    6.1209   -5.9316   24.9790 N      0  0  0         999    17
    6.3643   -4.2663   23.1882 C      0  0  0         999    18
    7.0410   -0.8420   19.7765 C      0  0  0         999    19
    7.7135    1.6715   17.6377 H      0  0  0         999    20
    5.3190   -1.6321   16.9838 H      0  0  0         999    21
    5.0323   -3.2941   18.7543 H      0  0  0         999    22
    7.0725   -1.7340   21.1371 H      0  0  0         999    23
    8.2029   -1.4460   23.2897 H      0  0  0         999    24
    7.7570   -4.2816   26.2620 H      0  0  0         999    25
    5.5307   -6.4590   24.4182 H      0  0  0         999    26
    6.3365   -6.2339   25.8752 H      0  0  0         999    27
    5.7238   -4.8191   22.5663 H      0  0  0         999    28
    7.2493   -1.1865   20.7463 H      0  0  0         999    29
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 19  2  0
  4  5  2  0
  4 20  1  0
  5  6  1  0
  6  7  2  0
  6 21  1  0
  7 19  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 23  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 13 24  1  0
 14 15  1  0
 15 16  2  0
 15 25  1  0
 16 18  1  0
 16 17  1  0
 17 26  1  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
M  END
>  <Name>  (521)
DAR-DIA-23aa0b97-9
 
>  <G-TOT>  (521)
-32.201
 
>  <RESIDUE_1>  (521)
GLY(143)A
 
>  <RESIDUE_2>  (521)
SER(144)A
 
>  <RESIDUE_3>  (521)
GLU(166)A
 
>  <original SMILES>  (521)
N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1
 
>  <ref_mols>  (521)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (521)
x1093_0
 
$$$$
CHR-SOS-6c45c019-4
  THINK    52020    3D                        CHR-SOS-6C45C019-4(1)
 
 44 46                        999 V2000
    4.4898    3.0608   20.0047 C      0  0  0         999     1
    5.2138    1.9974   19.2393 C      0  0  0         999     2
    4.5694    1.2711   18.2225 C      0  0  0         999     3
    5.2970    0.2881   17.5213 C      0  0  0         999     4
    6.5926    0.0001   17.7835 N      0  0  0           1  1344
    7.2109    0.6922   18.7703 C      0  0  0         999     6
    6.5572    1.6951   19.5152 C      0  0  0         999     7
    7.2558    2.3991   20.5454 N      0  0  0         999     8
    8.5518    2.1038   20.8088 C      0  0  0         999     9
    9.1170    1.2459   20.1733 O      0  0  0           1  1621
    9.2138    2.7709   21.7849 N      0  0  0         999    11
    8.5447    3.7865   22.5370 C      0  0  0         999    12
    7.8930    3.1898   23.7454 C      0  0  0         999    13
    7.3654    2.7067   24.7237 C      0  0  0         999    14
    6.7137    2.1099   25.9321 C      0  0  0         999    15
    6.6533    0.7611   26.0412 N      0  0  0           1  1823
    6.0691    0.2385   27.1438 C      0  0  0         999    17
    5.5221    1.0301   28.1742 C      0  0  0         999    18
    5.5746    2.4300   28.0562 C      0  0  0         999    19
    6.1856    2.9729   26.9142 C      0  0  0         999    20
    7.4890    4.4774   21.6492 C      0  0  0         999    21
    7.6714    6.0028   21.7971 C      0  0  0         999    22
    8.8982    6.2391   22.7038 C      0  0  0         999    23
    9.5576    4.8699   22.9589 C      0  0  0         999    24
    5.1546    3.4968   20.7358 H      0  0  0         999    25
    3.6396    2.6246   20.5080 H      0  0  0         999    26
    4.1509    3.8274   19.3236 H      0  0  0         999    27
    3.5628    1.4578   17.9891 H      0  0  0         999    28
    4.8104   -0.2459   16.7594 H      0  0  0         999    29
    8.2144    0.4735   18.9887 H      0  0  0         999    30
    6.8020    3.0880   21.0556 H      0  0  0         999    31
   10.1415    2.5595   21.9734 H      0  0  0         999    32
    6.0207   -0.8063   27.2366 H      0  0  0         999    33
    5.0827    0.5815   29.0158 H      0  0  0         999    34
    5.1692    3.0510   28.7995 H      0  0  0         999    35
    6.2487    4.0139   26.7926 H      0  0  0         999    36
    6.4997    4.1981   21.9805 H      0  0  0         999    37
    7.6279    4.1878   20.6181 H      0  0  0         999    38
    7.8493    6.4416   20.8264 H      0  0  0         999    39
    6.7907    6.4393   22.2447 H      0  0  0         999    40
    9.5989    6.8900   22.2020 H      0  0  0         999    41
    8.5876    6.6804   23.6393 H      0  0  0         999    42
    9.7815    4.7663   24.0104 H      0  0  0         999    43
   10.4623    4.7793   22.3761 H      0  0  0         999    44
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  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 21  1  0
 12 24  1  0
 13 14  3  0
 14 15  1  0
 15 20  1  0
 15 16  2  0
 16 17  1  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 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
>  <Name>  (522)
CHR-SOS-6c45c019-4
 
>  <G-TOT>  (522)
-32.199
 
>  <RESIDUE_1>  (522)
SER(144)A
 
>  <RESIDUE_2>  (522)
GLU(166)A
 
>  <RESIDUE_3>  (522)
GLN(189)A
 
>  <original SMILES>  (522)
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1
 
>  <ref_mols>  (522)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (522)
x1093_0
 
$$$$
CHR-SOS-6c45c019-12
  THINK    52020    3D                        CHR-SOS-6C45C019-12(2)
 
 37 39                        999 V2000
    7.9597   -1.8795   24.9235 C      0  0  0         999     1
    8.3352   -0.8697   23.8841 C      0  0  0         999     2
    8.9310    0.3521   24.2434 C      0  0  0         999     3
    9.2780    1.2656   23.2273 C      0  0  0         999     4
    9.0589    1.0283   21.9136 N      0  0  0           1  1621
    8.4753   -0.1442   21.5677 C      0  0  0         999     6
    8.1029   -1.1142   22.5209 C      0  0  0         999     7
    7.4949   -2.3392   22.1031 N      0  0  0         999     8
    7.1409   -3.2684   23.0236 C      0  0  0         999     9
    7.3416   -3.0632   24.1971 O      0  0  0         999    10
    6.5618   -4.4278   22.6280 N      0  0  0           1  1309
    6.3078   -4.6630   21.2405 C      0  0  0         999    12
    6.0343   -3.5086   20.3276 C      0  0  0         999    13
    5.8128   -2.5739   19.5885 C      0  0  0         999    14
    5.5392   -1.4194   18.6756 C      0  0  0         999    15
    4.7235   -0.3416   19.0762 C      0  0  0         999    16
    4.4709    0.7012   18.2536 N      0  0  0         999    17
    5.0344    0.6741   17.0190 C      0  0  0         999    18
    5.8343   -0.3196   16.5556 N      0  0  0           1  1344
    6.0859   -1.3621   17.3773 C      0  0  0         999    20
    5.5923   -5.9923   21.0183 C      0  0  0         999    21
    7.0844   -5.8712   20.7245 C      0  0  0         999    22
    7.5192   -2.7428   24.4471 H      0  0  0         999    23
    7.2455   -1.4431   25.6061 H      0  0  0         999    24
    8.8420   -2.1801   25.4690 H      0  0  0         999    25
    9.1144    0.5803   25.2517 H      0  0  0         999    26
    9.7279    2.1733   23.5033 H      0  0  0         999    27
    8.2933   -0.3379   20.5520 H      0  0  0         999    28
    7.3359   -2.5050   21.1607 H      0  0  0         999    29
    6.3197   -5.0981   23.2859 H      0  0  0         999    30
    4.3015   -0.3489   20.0376 H      0  0  0         999    31
    4.8371    1.4802   16.3758 H      0  0  0         999    32
    6.7005   -2.1449   17.0424 H      0  0  0         999    33
    5.0065   -5.9813   20.1111 H      0  0  0         999    34
    5.2572   -6.5702   21.8670 H      0  0  0         999    35
    7.2758   -5.7972   19.6642 H      0  0  0         999    36
    7.7998   -6.3639   21.3663 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 12 21  1  0
 12 22  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 16 31  1  0
 17 18  1  0
 18 19  2  0
 18 32  1  0
 19 20  1  0
 20 33  1  0
 21 22  1  0
 21 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
M  END
>  <Name>  (523)
CHR-SOS-6c45c019-12
 
>  <G-TOT>  (523)
-32.167
 
>  <RESIDUE_1>  (523)
ASN(142)A
 
>  <RESIDUE_2>  (523)
SER(144)A
 
>  <RESIDUE_3>  (523)
GLU(166)A
 
>  <original SMILES>  (523)
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1
 
>  <ref_mols>  (523)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (523)
x1093_0
 
$$$$
ADA-UNI-f8e79267-8
  THINK    52020    3D                        ADA-UNI-F8E79267-8(1)
 
 42 43                        999 V2000
    5.4346   -5.6532   22.7252 C      0  0  0         999     1
    6.4163   -5.1650   21.2783 S      0  0  0         999     2
    7.2330   -6.2674   20.8736 O      0  0  0           1   312
    5.5452   -4.7910   20.2075 O      0  0  0         999     4
    7.3839   -3.8973   21.6744 N      0  0  0           1  1309
    6.5756   -2.7722   22.1040 C      0  0  0         999     6
    7.4730   -1.5974   22.4712 C      0  0  0         999     7
    8.3023   -1.1787   21.2639 C      0  1  0         999     8
    9.1810   -0.0242   21.6325 C      0  0  0         999     9
    8.7811    1.1077   21.4940 O      0  0  0           1  1621
   10.4248   -0.2485   22.1215 N      0  0  0         999    11
   11.2640    0.8549   22.4736 C      0  0  0         999    12
   12.5539    0.6285   22.9812 C      0  0  0         999    13
   13.3360    1.7474   23.3182 C      0  0  0         999    14
   12.8006    3.0369   23.1218 C      0  0  0         999    15
   11.5598    3.2553   22.6288 N      0  0  0         999    16
   10.8019    2.1776   22.3137 C      0  0  0         999    17
    7.3883   -0.7721   20.1496 C      0  0  0         999    18
    7.7878   -0.9484   18.8130 C      0  0  0         999    19
    6.9301   -0.5656   17.7649 C      0  0  0         999    20
    5.6724   -0.0064   18.0527 C      0  0  0         999    21
    5.2714    0.1707   19.3908 C      0  0  0         999    22
    3.6773    0.8808   19.7576 Cl     0  0  0         999    23
    6.1288   -0.2131   20.4389 C      0  0  0         999    24
    4.8118   -4.8302   23.0438 H      0  0  0         999    25
    4.8103   -6.4957   22.4667 H      0  0  0         999    26
    6.0981   -5.9329   23.5307 H      0  0  0         999    27
    7.9975   -4.1679   22.4166 H      0  0  0         999    28
    5.9911   -3.0595   22.9657 H      0  0  0         999    29
    5.9133   -2.4802   21.3024 H      0  0  0         999    30
    6.8616   -0.7663   22.7915 H      0  0  0         999    31
    8.1324   -1.8880   23.2757 H      0  0  0         999    32
    8.9147   -2.0087   20.9427 H      0  0  0         999    33
   10.7458   -1.1570   22.2328 H      0  0  0         999    34
   12.9236   -0.3468   23.1048 H      0  0  0         999    35
   14.3028    1.6241   23.7095 H      0  0  0         999    36
   13.3932    3.8673   23.3707 H      0  0  0         999    37
    9.8343    2.3328   21.9364 H      0  0  0         999    38
    8.7269   -1.3658   18.5967 H      0  0  0         999    39
    7.2296   -0.6976   16.7668 H      0  0  0         999    40
    5.0324    0.2791   17.2703 H      0  0  0         999    41
    5.8290   -0.0822   21.4370 H      0  0  0         999    42
  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 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 18  1  0
  8 33  1  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 24  2  0
 19 20  2  0
 19 39  1  0
 20 21  1  0
 20 40  1  0
 21 22  2  0
 21 41  1  0
 22 24  1  0
 22 23  1  0
 24 42  1  0
M  END
>  <Name>  (524)
ADA-UNI-f8e79267-8
 
>  <G-TOT>  (524)
-32.137
 
>  <RESIDUE_1>  (524)
HIS(41)A
 
>  <RESIDUE_2>  (524)
ASN(142)A
 
>  <RESIDUE_3>  (524)
GLU(166)A
 
>  <original SMILES>  (524)
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (524)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (524)
x1093_0
 
$$$$
GIA-UNK-d2defdc3-3
  THINK    52020    3D                        GIA-UNK-D2DEFDC3-3(1)
 
 60 62                        999 V2000
    6.3387    0.4015   27.4068 C      0  0  0         999     1
    6.3990    0.0365   26.0048 N      0  0  0           1  1823
    5.3288    0.7382   25.2862 C      0  0  0         999     3
    5.3135    0.3546   23.7930 C      0  0  0         999     4
    5.3537   -1.1616   23.5427 C      0  0  0         999     5
    5.6741   -1.4125   22.1021 C      0  0  0         999     6
    6.2720   -2.4153   21.7923 O      0  0  0           1  1335
    5.2965   -0.5216   21.1534 N      0  0  0         999     8
    5.6056   -0.7671   19.7789 C      0  2  0         999     9
    4.5360   -0.1342   18.8984 C      0  0  0         999    10
    4.8719   -0.3567   17.4298 C      0  0  0         999    11
    6.2187    0.2741   17.1020 C      0  0  0         999    12
    7.3102   -0.3531   17.9590 C      0  0  0         999    13
    7.0060   -0.1306   19.4347 C      0  1  0         999    14
    8.0196   -0.7535   20.2283 N      0  0  0         999    15
    9.1216   -0.0464   20.5777 C      0  0  0         999    16
    9.2420    1.1007   20.2190 O      0  0  0           1  1621
   10.1896   -0.6872   21.4082 C      0  0  0         999    18
   10.8757    0.3742   22.2580 C      0  0  0         999    19
   11.9410   -0.2697   23.1356 C      0  0  0         999    20
   11.3035   -1.3032   24.0549 C      0  0  0         999    21
   10.6233   -2.3865   23.2285 C      0  0  0         999    22
    9.5408   -1.7700   22.3520 C      0  0  0         999    23
    6.3892   -1.8849   24.4231 C      0  0  0         999    24
    6.3922   -1.4285   25.8959 C      0  0  0         999    25
    7.1195   -0.1053   27.9544 H      0  0  0         999    26
    5.3773    0.1185   27.8094 H      0  0  0         999    27
    6.4677    1.4694   27.5047 H      0  0  0         999    28
    5.4771    1.8039   25.3789 H      0  0  0         999    29
    4.3784    0.4756   25.7269 H      0  0  0         999    30
    4.4261    0.7640   23.3332 H      0  0  0         999    31
    6.1764    0.7993   23.3196 H      0  0  0         999    32
    4.3769   -1.5710   23.7541 H      0  0  0         999    33
    4.8164    0.2823   21.4065 H      0  0  0         999    34
    5.6383   -1.8316   19.6000 H      0  0  0         999    35
    3.5788   -0.5834   19.1189 H      0  0  0         999    36
    4.4887    0.9260   19.0982 H      0  0  0         999    37
    4.1063    0.0935   16.8152 H      0  0  0         999    38
    4.9147   -1.4171   17.2288 H      0  0  0         999    39
    6.4454    0.1126   16.0586 H      0  0  0         999    40
    6.1744    1.3353   17.2986 H      0  0  0         999    41
    8.2603    0.0999   17.7170 H      0  0  0         999    42
    7.3575   -1.4134   17.7590 H      0  0  0         999    43
    6.9831    0.9287   19.6436 H      0  0  0         999    44
    7.9191   -1.6748   20.5142 H      0  0  0         999    45
   10.9159   -1.1587   20.7625 H      0  0  0         999    46
   11.3380    1.1062   21.6126 H      0  0  0         999    47
   10.1422    0.8609   22.8839 H      0  0  0         999    48
   12.4221    0.4916   23.7319 H      0  0  0         999    49
   12.6768   -0.7526   22.5096 H      0  0  0         999    50
   12.0670   -1.7515   24.6737 H      0  0  0         999    51
   10.5710   -0.8196   24.6840 H      0  0  0         999    52
   10.1770   -3.1144   23.8899 H      0  0  0         999    53
   11.3566   -2.8731   22.6028 H      0  0  0         999    54
    9.0822   -2.5417   21.7516 H      0  0  0         999    55
    8.7919   -1.3043   22.9758 H      0  0  0         999    56
    6.2023   -2.9479   24.3847 H      0  0  0         999    57
    7.3705   -1.7001   24.0109 H      0  0  0         999    58
    7.2664   -1.8263   26.3899 H      0  0  0         999    59
    5.5085   -1.8125   26.3838 H      0  0  0         999    60
  1  2  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  3 29  1  0
  3 30  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 34  1  0
  9 10  1  0
  9 14  1  0
  9 35  1  0
 10 11  1  0
 10 36  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 14  1  0
 13 42  1  0
 13 43  1  0
 14 15  1  0
 14 44  1  0
 15 16  1  0
 15 45  1  0
 16 18  1  0
 16 17  2  0
 18 19  1  0
 18 23  1  0
 18 46  1  0
 19 20  1  0
 19 47  1  0
 19 48  1  0
 20 21  1  0
 20 49  1  0
 20 50  1  0
 21 22  1  0
 21 51  1  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 25  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
M  END
>  <Name>  (525)
GIA-UNK-d2defdc3-3
 
>  <G-TOT>  (525)
-32.058
 
>  <RESIDUE_1>  (525)
GLY(143)A
 
>  <RESIDUE_2>  (525)
GLU(166)A
 
>  <RESIDUE_3>  (525)
GLN(189)A
 
>  <original SMILES>  (525)
CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1
 
>  <ref_mols>  (525)
x0540_0
 
>  <ref_pdb>  (525)
x1093_0
 
$$$$
MED-UNK-28939ac5-4
  THINK    52020    3D                        MED-UNK-28939AC5-4(4)
 
 36 38                        999 V2000
    5.9563   -5.4336   21.1210 N      0  0  0           1  1309
    6.5744   -6.0744   22.1424 C      0  0  0         999     2
    6.3109   -7.2280   22.3853 O      0  0  0         999     3
    7.5862   -5.3421   22.9676 C      0  1  0         999     4
    8.6396   -6.3368   23.4978 C      0  0  0         999     5
    8.8130   -6.0813   25.0099 C      0  1  0         999     6
    8.5454   -7.2651   25.7216 O      0  0  0           1   331
    7.7973   -4.9924   25.4173 C      0  0  0         999     8
    6.8968   -4.7177   24.1975 C      0  2  0         999     9
    6.7582   -3.2404   23.9987 C      0  0  0         999    10
    5.7736   -2.4698   24.5697 C      0  0  0         999    11
    5.9132   -0.8532   24.1369 S      0  0  0         999    12
    7.2717   -1.1141   23.1854 C      0  0  0         999    13
    7.9891   -0.0356   22.4349 C      0  0  0         999    14
    9.1230   -0.3265   21.6562 C      0  0  0         999    15
    9.7569    0.7213   20.9578 C      0  0  0         999    16
    9.3311    2.0045   21.0043 N      0  0  0           1  1621
    8.2450    2.2871   21.7629 C      0  0  0         999    18
    7.5498    1.2973   22.4875 C      0  0  0         999    19
    7.6465   -2.4373   23.1780 C      0  0  0         999    20
    5.2995   -5.9012   20.5817 H      0  0  0         999    21
    6.1706   -4.5072   20.9291 H      0  0  0         999    22
    8.0630   -4.5736   22.3773 H      0  0  0         999    23
    9.5798   -6.1703   22.9931 H      0  0  0         999    24
    8.3062   -7.3505   23.3311 H      0  0  0         999    25
    9.8185   -5.7450   25.2156 H      0  0  0         999    26
    8.6616   -7.0732   26.6550 H      0  0  0         999    27
    7.1942   -5.3496   26.2389 H      0  0  0         999    28
    8.3170   -4.0902   25.7044 H      0  0  0         999    29
    5.9250   -5.1651   24.3452 H      0  0  0         999    30
    5.0240   -2.8468   25.2010 H      0  0  0         999    31
    9.4915   -1.3078   21.5959 H      0  0  0         999    32
   10.5996    0.4949   20.3738 H      0  0  0         999    33
    7.9082    3.2803   21.8132 H      0  0  0         999    34
    6.7097    1.5548   23.0624 H      0  0  0         999    35
    8.4689   -2.8175   22.6474 H      0  0  0         999    36
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 23  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6  8  1  0
  6 26  1  0
  7 27  1  0
  8  9  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 15 32  1  0
 16 17  2  0
 16 33  1  0
 17 18  1  0
 18 19  2  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END
>  <Name>  (526)
MED-UNK-28939ac5-4
 
>  <G-TOT>  (526)
-31.955
 
>  <RESIDUE_1>  (526)
CYS(44)A
 
>  <RESIDUE_2>  (526)
ASN(142)A
 
>  <RESIDUE_3>  (526)
GLU(166)A
 
>  <original SMILES>  (526)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1
 
>  <ref_mols>  (526)
x0874_0
 
>  <ref_pdb>  (526)
x1093_0
 
$$$$
BAR-COM-4e090d3a-61
  THINK    52020    3D                        BAR-COM-4E090D3A-61(40)
 
 41 43                        999 V2000
    7.6345   -5.7318   20.5458 O      0  0  0           1   312
    7.4099   -5.1681   21.5903 C      0  0  0         999     2
    6.4674   -5.6548   22.4339 N      0  0  0           1  1309
    5.7584   -6.8470   22.0838 C      0  0  0         999     4
    4.3959   -6.8092   22.7037 C      0  0  0         999     5
    4.0132   -7.4122   24.2225 S      0  0  0         999     6
    2.4264   -7.0134   24.1669 N      0  0  0         999     7
    2.1395   -6.4211   23.0180 C      0  0  0         999     8
    3.2749   -6.2767   22.1155 C      0  0  0         999     9
    8.1000   -4.0490   21.9190 N      0  0  0         999  1309
    7.8210   -3.3720   23.1470 C      0  0  0         999    11
    6.8396   -3.8754   24.0204 C      0  0  0         999    12
    6.5639   -3.2096   25.2286 C      0  0  0         999    13
    7.2688   -2.0403   25.5647 C      0  0  0         999    14
    8.2512   -1.5358   24.6917 C      0  0  0         999    15
    9.0014   -0.2902   25.0478 C      0  0  0         999    16
    8.3141    0.8506   24.5278 N      0  0  0         999    17
    8.5543    1.4423   23.1979 C      0  0  0         999    18
    7.6693    2.7062   23.0847 C      0  0  0         999    19
    7.0450    2.9239   24.4781 C      0  0  0         999    20
    7.2658    1.5986   25.2462 C      0  0  0         999    21
    6.6884    1.2438   26.2467 O      0  0  0           1  1823
    8.5277   -2.2018   23.4832 C      0  0  0         999    23
    6.2750   -5.1984   23.2679 H      0  0  0         999    24
    6.2975   -7.7072   22.4532 H      0  0  0         999    25
    5.6659   -6.9112   21.0095 H      0  0  0         999    26
    1.1744   -6.0843   22.7767 H      0  0  0         999    27
    3.2413   -5.8342   21.1636 H      0  0  0         999    28
    8.7838   -3.7073   21.3209 H      0  0  0         999    29
    6.3127   -4.7483   23.7702 H      0  0  0         999    30
    5.8311   -3.5862   25.8795 H      0  0  0         999    31
    7.0626   -1.5439   26.4665 H      0  0  0         999    32
    9.9939   -0.3357   24.6239 H      0  0  0         999    33
    9.0727   -0.2081   26.1228 H      0  0  0         999    34
    8.2745    0.7349   22.4314 H      0  0  0         999    35
    9.5957    1.7089   23.0944 H      0  0  0         999    36
    8.2821    3.5569   22.8244 H      0  0  0         999    37
    6.8964    2.5591   22.3449 H      0  0  0         999    38
    5.9866    3.1141   24.3769 H      0  0  0         999    39
    7.5307    3.7433   24.9876 H      0  0  0         999    40
    9.2619   -1.8260   22.8329 H      0  0  0         999    41
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  9  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 27  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 11 12  1  0
 11 23  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
 15 23  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 18 35  1  0
 18 36  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 21  1  0
 20 39  1  0
 20 40  1  0
 21 22  2  0
 23 41  1  0
M  END
>  <Name>  (527)
BAR-COM-4e090d3a-61
 
>  <G-TOT>  (527)
-31.773
 
>  <RESIDUE_1>  (527)
HIS(41)A
 
>  <RESIDUE_2>  (527)
ASN(142)A
 
>  <RESIDUE_3>  (527)
GLN(189)A
 
>  <original SMILES>  (527)
O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1
 
>  <ref_mols>  (527)
x0434_0
 
>  <ref_pdb>  (527)
x1093_0
 
$$$$
LON-WEI-adc59df6-67
  THINK    52020    3D                        LON-WEI-ADC59DF6-67(6)
 
 66 67                        999 V2000
    6.6215    2.3520   23.4511 C      0  0  0         999     1
    6.5933    1.0412   23.1894 C      0  0  0         999     2
    6.7342    0.0521   24.3042 C      0  0  0         999     3
    6.8645    0.4382   25.4414 O      0  0  0           1  1823
    6.7154   -1.2762   24.0375 N      0  0  0         999     5
    6.8641   -2.1959   25.1225 C      0  2  0         999     6
    5.4198   -2.4387   25.5419 C      0  0  0         999     7
    5.0444   -1.5048   26.6841 C      0  0  0         999     8
    5.9554   -1.7513   27.8798 C      0  0  0         999     9
    7.4057   -1.4991   27.4917 C      0  2  0         999    10
    8.3018   -1.7470   28.6981 C      0  0  0         999    11
    7.9255   -0.7999   29.8299 C      0  0  0         999    12
    9.7543   -1.5122   28.3049 C      0  0  0         999    13
    7.8123   -2.4340   26.3598 C      0  0  0         999    14
    8.3271   -2.6827   24.9447 C      0  0  0         999    15
    6.5500   -1.7490   22.6981 C      0  1  0         999    16
    7.2499   -3.0628   22.5391 C      0  0  0         999    17
    8.4096   -3.0818   22.2016 O      0  0  0         999  1823
    6.5875   -4.2217   22.7721 N      0  0  0           1  1309
    7.2613   -5.4736   22.6187 C      0  0  0         999    20
    6.3031   -6.6137   22.9373 C      0  0  0         999    21
    8.4481   -5.5293   23.5715 C      0  0  0         999    22
    7.7551   -5.6116   21.1846 C      0  0  0         999    23
    7.1358   -0.7551   21.7442 C      0  0  0         999    24
    6.6061   -0.6191   20.4507 C      0  0  0         999    25
    7.1967    0.3239   19.5914 C      0  0  0         999    26
    8.2778    1.0945   20.0655 C      0  0  0         999    27
    8.7852    0.9674   21.3132 N      0  0  0           1  1621
    8.2232    0.0515   22.1379 C      0  0  0         999    29
    6.5228    3.0458   22.6692 H      0  0  0         999    30
    6.7424    2.6877   24.4387 H      0  0  0         999    31
    6.4724    0.7055   22.2019 H      0  0  0         999    32
    7.0800   -1.4526   25.8756 H      0  0  0         999    33
    4.7672   -2.2562   24.7009 H      0  0  0         999    34
    5.3084   -3.4629   25.8657 H      0  0  0         999    35
    4.0191   -1.6850   26.9718 H      0  0  0         999    36
    5.1502   -0.4804   26.3585 H      0  0  0         999    37
    5.6789   -1.0852   28.6838 H      0  0  0         999    38
    5.8455   -2.7741   28.2085 H      0  0  0         999    39
    7.5169   -0.4749   27.1676 H      0  0  0         999    40
    8.1812   -2.7676   29.0301 H      0  0  0         999    41
    8.5609   -0.9757   30.6853 H      0  0  0         999    42
    8.0461    0.2207   29.4979 H      0  0  0         999    43
    6.8954   -0.9664   30.1087 H      0  0  0         999    44
   10.3993   -1.6854   29.1537 H      0  0  0         999    45
    9.8735   -0.4934   27.9665 H      0  0  0         999    46
   10.0232   -2.1884   27.5069 H      0  0  0         999    47
    8.2055   -3.2842   26.8974 H      0  0  0         999    48
    6.8285   -2.8486   26.1967 H      0  0  0         999    49
    8.3694   -3.7377   24.7177 H      0  0  0         999    50
    9.0630   -2.0159   24.5203 H      0  0  0         999    51
    5.4981   -1.8735   22.4875 H      0  0  0         999    52
    5.6564   -4.2021   23.0430 H      0  0  0         999    53
    5.4571   -6.5834   22.2668 H      0  0  0         999    54
    6.8173   -7.5564   22.8226 H      0  0  0         999    55
    5.9566   -6.5163   23.9556 H      0  0  0         999    56
    9.1345   -4.7243   23.3540 H      0  0  0         999    57
    8.9568   -6.4749   23.4551 H      0  0  0         999    58
    8.0960   -5.4348   24.5881 H      0  0  0         999    59
    8.4358   -4.8068   20.9493 H      0  0  0         999    60
    8.2650   -6.5568   21.0708 H      0  0  0         999    61
    6.9119   -5.5762   20.5105 H      0  0  0         999    62
    5.7933   -1.2041   20.1349 H      0  0  0         999    63
    6.8386    0.4521   18.6127 H      0  0  0         999    64
    8.7097    1.8009   19.4197 H      0  0  0         999    65
    8.6120   -0.0622   23.1067 H      0  0  0         999    66
  1  2  2  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 36  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
  9 39  1  0
 10 11  1  0
 10 14  1  0
 10 40  1  0
 11 12  1  0
 11 13  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 15  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 17  1  0
 16 24  1  0
 16 52  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 53  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 63  1  0
 26 27  1  0
 26 64  1  0
 27 28  2  0
 27 65  1  0
 28 29  1  0
 29 66  1  0
M  END
>  <Name>  (528)
LON-WEI-adc59df6-67
 
>  <G-TOT>  (528)
-31.735
 
>  <RESIDUE_1>  (528)
ASN(142)A
 
>  <RESIDUE_2>  (528)
GLU(166)A
 
>  <RESIDUE_3>  (528)
GLN(189)A
 
>  <original SMILES>  (528)
C=CC(=O)N(C1CCCC(C(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (528)
x0072_0
 
>  <ref_pdb>  (528)
x1093_0
 
$$$$
VIJ-CYC-1a381570-11
  THINK    52020    3D                        VIJ-CYC-1A381570-11(41)
 
 44 44                        999 V2000
   11.9747    4.9598   22.3795 C      0  0  0         999     1
   11.0344    3.8627   22.5029 N      0  0  0           1  1822
   11.8446    2.4483   22.7061 S      0  0  0         999     3
   12.6760    2.2165   21.5655 O      0  0  0         999     4
   12.6499    2.5156   23.8863 O      0  0  0         999  1621
   10.6477    1.0920   22.8543 C      0  0  0         999     6
    9.4033    1.1779   22.2050 C      0  0  0         999     7
    8.4749    0.1267   22.3193 C      0  0  0         999     8
    8.7902   -1.0110   23.0836 C      0  0  0         999     9
    7.8017   -2.1293   23.2055 C      0  2  0         999    10
    6.9028   -1.8890   24.4113 C      0  0  0         999    11
    7.0024   -2.1871   22.0209 N      0  0  0         999  1309
    6.5171   -3.3805   21.6016 C      0  0  0         999    13
    5.8443   -3.4410   20.5999 O      0  0  0           1  1335
    6.7862   -4.5072   22.3056 N      0  0  0           1  1309
    6.2753   -5.7666   21.8618 C      0  0  0         999    16
    6.7171   -6.8654   22.8200 C      0  0  0         999    17
    6.8097   -6.0668   20.4672 C      0  0  0         999    18
    4.7533   -5.7109   21.8214 C      0  0  0         999    19
   10.0359   -1.0977   23.7344 C      0  0  0         999    20
   10.9647   -0.0472   23.6186 C      0  0  0         999    21
   11.4416    5.8903   22.2462 H      0  0  0         999    22
   12.5771    5.0177   23.2746 H      0  0  0         999    23
   12.6159    4.7885   21.5270 H      0  0  0         999    24
   10.4767    3.8094   21.6746 H      0  0  0         999    25
    9.1669    2.0267   21.6340 H      0  0  0         999    26
    7.5459    0.1918   21.8339 H      0  0  0         999    27
    8.3287   -3.0639   23.3299 H      0  0  0         999    28
    6.1870   -2.6925   24.5046 H      0  0  0         999    29
    6.3771   -0.9537   24.2854 H      0  0  0         999    30
    7.5073   -1.8425   25.3052 H      0  0  0         999    31
    6.8086   -1.3779   21.5224 H      0  0  0         999    32
    7.3259   -4.4586   23.1103 H      0  0  0         999    33
    6.3431   -6.6619   23.8125 H      0  0  0         999    34
    6.3308   -7.8145   22.4790 H      0  0  0         999    35
    7.7961   -6.9059   22.8450 H      0  0  0         999    36
    6.5014   -5.2930   19.7793 H      0  0  0         999    37
    6.4232   -7.0183   20.1328 H      0  0  0         999    38
    7.8885   -6.1092   20.4986 H      0  0  0         999    39
    4.4303   -4.9341   21.1436 H      0  0  0         999    40
    4.3692   -6.6624   21.4844 H      0  0  0         999    41
    4.3763   -5.5023   22.8117 H      0  0  0         999    42
   10.2717   -1.9468   24.3054 H      0  0  0         999    43
   11.8943   -0.1130   24.1028 H      0  0  0         999    44
  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  6  1  0
  3  4  2  0
  3  5  2  0
  6  7  1  0
  6 21  2  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 27  1  0
  9 10  1  0
  9 20  2  0
 10 11  1  0
 10 12  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 21  1  0
 20 43  1  0
 21 44  1  0
M  END
>  <Name>  (529)
VIJ-CYC-1a381570-11
 
>  <G-TOT>  (529)
-31.602
 
>  <RESIDUE_1>  (529)
ASN(142)A
 
>  <RESIDUE_2>  (529)
GLY(143)A
 
>  <RESIDUE_3>  (529)
GLN(189)A
 
>  <original SMILES>  (529)
CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1
 
>  <ref_mols>  (529)
x0072_0,x0161_0,x0995_0
 
>  <ref_pdb>  (529)
x1093_0
 
$$$$
LON-WEI-adc59df6-56
  THINK    52020    3D                        LON-WEI-ADC59DF6-56(13)
 
 63 64                        999 V2000
    7.7945   -2.6991   24.8994 C      0  0  0         999     1
    7.2247   -3.3851   23.9033 C      0  0  0         999     2
    6.8144   -2.6821   22.6470 C      0  0  0         999     3
    6.2959   -3.3024   21.7495 O      0  0  0           1  1335
    7.0246   -1.3498   22.5165 N      0  0  0         999     5
    6.6181   -0.6753   21.3230 C      0  0  0         999     6
    6.8406    0.7060   21.1849 C      0  0  0         999     7
    6.4399    1.3703   20.0111 C      0  0  0         999     8
    5.8164    0.6537   18.9745 C      0  0  0         999     9
    5.3904    1.3610   17.7258 C      0  0  0         999    10
    4.7459    0.3671   16.7685 C      0  0  0         999    11
    4.3841    2.4484   18.0788 C      0  0  0         999    12
    6.6062    1.9916   17.0598 C      0  0  0         999    13
    5.5933   -0.7293   19.1118 C      0  0  0         999    14
    5.9948   -1.3938   20.2852 C      0  0  0         999    15
    7.6529   -0.6184   23.5726 C      0  1  0         999    16
    6.6123   -0.1066   24.5193 C      0  0  0         999    17
    6.8887    0.0353   25.6866 O      0  0  0           1  1823
    5.3700    0.1950   24.0703 N      0  0  0         999  1309
    4.3802    0.6835   24.9794 C      0  0  0         999    20
    3.0803    0.9444   24.2300 C      0  0  0         999    21
    4.1371   -0.3540   26.0676 C      0  0  0         999    22
    4.8690    1.9790   25.6137 C      0  0  0         999    23
    8.4104    0.5364   22.9950 C      0  0  0         999    24
    8.5829    1.7134   23.7415 C      0  0  0         999    25
    9.2963    2.7711   23.1506 C      0  0  0         999    26
    9.8140    2.6012   21.8504 C      0  0  0         999    27
    9.6523    1.4657   21.1329 N      0  0  0           1  1621
    8.9559    0.4503   21.6977 C      0  0  0         999    29
    8.7581   -0.8105   20.9151 C      0  0  0         999    30
    8.0819   -3.1934   25.7801 H      0  0  0         999    31
    7.9547   -1.6661   24.8010 H      0  0  0         999    32
    7.0645   -4.4181   24.0017 H      0  0  0         999    33
    7.3061    1.2423   21.9583 H      0  0  0         999    34
    6.6067    2.4020   19.9092 H      0  0  0         999    35
    4.4362    0.8718   15.8653 H      0  0  0         999    36
    3.8843   -0.0795   17.2425 H      0  0  0         999    37
    5.4588   -0.4053   16.5207 H      0  0  0         999    38
    4.0699    2.9654   17.1841 H      0  0  0         999    39
    3.5242    2.0000   18.5540 H      0  0  0         999    40
    4.8416    3.1530   18.7575 H      0  0  0         999    41
    6.3084    2.5046   16.1572 H      0  0  0         999    42
    7.3204    1.2197   16.8139 H      0  0  0         999    43
    7.0610    2.6972   17.7392 H      0  0  0         999    44
    5.1270   -1.2651   18.3385 H      0  0  0         999    45
    5.8296   -2.4257   20.3868 H      0  0  0         999    46
    8.3345   -1.2666   24.1032 H      0  0  0         999    47
    5.1521    0.0797   23.1322 H      0  0  0         999    48
    3.2417    1.6794   23.4553 H      0  0  0         999    49
    2.3356    1.3104   24.9213 H      0  0  0         999    50
    2.7332    0.0241   23.7838 H      0  0  0         999    51
    5.0535   -0.5465   26.6057 H      0  0  0         999    52
    3.3896    0.0154   26.7540 H      0  0  0         999    53
    3.7872   -1.2708   25.6166 H      0  0  0         999    54
    5.7911    1.8038   26.1478 H      0  0  0         999    55
    4.1211    2.3457   26.3011 H      0  0  0         999    56
    5.0368    2.7149   24.8412 H      0  0  0         999    57
    8.1909    1.8009   24.7116 H      0  0  0         999    58
    9.4411    3.6725   23.6691 H      0  0  0         999    59
   10.3506    3.3936   21.4184 H      0  0  0         999    60
    9.2323   -0.7185   19.9492 H      0  0  0         999    61
    7.7011   -0.9866   20.7803 H      0  0  0         999    62
    9.1949   -1.6393   21.4525 H      0  0  0         999    63
  1  2  2  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  7 34  1  0
  8  9  1  0
  8 35  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 15 46  1  0
 16 17  1  0
 16 24  1  0
 16 47  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 25 58  1  0
 26 27  1  0
 26 59  1  0
 27 28  2  0
 27 60  1  0
 28 29  1  0
 29 30  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
M  END
>  <Name>  (530)
LON-WEI-adc59df6-56
 
>  <G-TOT>  (530)
-31.538
 
>  <RESIDUE_1>  (530)
GLY(143)A
 
>  <RESIDUE_2>  (530)
GLU(166)A
 
>  <RESIDUE_3>  (530)
GLN(189)A
 
>  <original SMILES>  (530)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1C
 
>  <ref_mols>  (530)
x0072_0
 
>  <ref_pdb>  (530)
x1093_0
 
$$$$
MAK-UNK-1cb0e944-12
  THINK    52020    3D                        MAK-UNK-1CB0E944-12(1)
 
 43 44                        999 V2000
    5.5841    0.9178   23.5108 N      0  0  0         999     1
    5.7063    0.0296   24.8881 S      0  0  0         999     2
    4.5078    0.1849   25.6524 O      0  0  0         999     3
    6.8283    0.4776   25.6531 O      0  0  0           1  1823
    5.9156   -1.7225   24.4621 C      0  0  0         999     5
    7.1776   -1.9088   23.6305 C      0  0  0         999     6
    7.0777   -1.1440   22.4262 N      0  0  0         999     7
    6.5386   -1.6990   21.3140 C      0  0  0         999     8
    6.1422   -2.8401   21.3385 O      0  0  0           1  1335
    6.4348   -0.8965   20.0545 C      0  0  0         999    10
    5.9062   -1.3672   18.8761 C      0  0  0         999    11
    5.9434   -0.2050   17.6643 S      0  0  0         999    12
    6.6557    0.9536   18.6492 C      0  0  0         999    13
    6.8794    0.4792   19.9205 C      0  0  0         999    14
    7.5009    1.2778   21.0236 C      0  0  0         999    15
    8.9391    1.0948   20.9944 N      0  0  0           1  1621
    9.2390   -0.3301   21.1780 C      0  0  0         999    17
   10.7601   -0.5827   21.2009 C      0  0  0         999    18
   11.5288    0.3520   22.1486 C      0  0  0         999    19
   12.9045    0.2648   21.8665 O      0  0  0         999    20
   11.0820    1.8210   22.0315 C      0  0  0         999    21
    9.5532    2.0107   21.9653 C      0  0  0         999    22
    5.4684    1.8849   23.7370 H      0  0  0         999    23
    4.7949    0.6038   22.9829 H      0  0  0         999    24
    5.9946   -2.3044   25.3685 H      0  0  0         999    25
    5.0598   -2.0576   23.8947 H      0  0  0         999    26
    7.2932   -2.9538   23.3830 H      0  0  0         999    27
    8.0348   -1.5765   24.1975 H      0  0  0         999    28
    7.3957   -0.2279   22.4056 H      0  0  0         999    29
    5.5244   -2.3370   18.7490 H      0  0  0         999    30
    6.9008    1.9243   18.3323 H      0  0  0         999    31
    7.2692    2.3236   20.8846 H      0  0  0         999    32
    7.1131    0.9450   21.9750 H      0  0  0         999    33
    8.7964   -0.8942   20.3703 H      0  0  0         999    34
    8.8132   -0.6617   22.1135 H      0  0  0         999    35
   10.9429   -1.6066   21.4912 H      0  0  0         999    36
   11.1424   -0.4405   20.2004 H      0  0  0         999    37
   11.3645    0.0227   23.1641 H      0  0  0         999    38
   13.3608    0.8561   22.4697 H      0  0  0         999    39
   11.4688    2.3745   22.8740 H      0  0  0         999    40
   11.5123    2.2334   21.1306 H      0  0  0         999    41
    9.3329    3.0295   21.6822 H      0  0  0         999    42
    9.1333    1.8195   22.9419 H      0  0  0         999    43
  1  2  1  0
  1 23  1  0
  1 24  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  8 10  1  0
  8  9  2  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  2  0
 13 31  1  0
 14 15  1  0
 15 16  1  0
 15 32  1  0
 15 33  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 34  1  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 18 37  1  0
 19 21  1  0
 19 20  1  0
 19 38  1  0
 20 39  1  0
 21 22  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
M  END
>  <Name>  (531)
MAK-UNK-1cb0e944-12
 
>  <G-TOT>  (531)
-31.48
 
>  <RESIDUE_1>  (531)
GLY(143)A
 
>  <RESIDUE_2>  (531)
GLU(166)A
 
>  <RESIDUE_3>  (531)
GLN(189)A
 
>  <original SMILES>  (531)
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1
 
>  <ref_mols>  (531)
x0195_0,x0387_0
 
>  <ref_pdb>  (531)
x1093_0
 
$$$$
MIH-UNI-6b9ca91a-2
  THINK    52020    3D                        MIH-UNI-6B9CA91A-2(1)
 
 44 46                        999 V2000
   12.4699    0.7753   23.4397 C      0  0  0         999     1
   11.2414    1.5675   23.1169 C      0  0  0         999     2
   11.3355    2.8535   22.5564 C      0  0  0         999     3
   10.1497    3.5553   22.2583 C      0  0  0         999     4
    8.9152    3.0537   22.4923 N      0  0  0           1  1621
    8.8241    1.8190   23.0422 C      0  0  0         999     6
    9.9602    1.0486   23.3646 C      0  0  0         999     7
    9.8088   -0.2519   23.9400 N      0  0  0         999     8
    8.5702   -0.7478   24.1770 C      0  0  0         999     9
    7.5940   -0.0914   23.9024 O      0  0  0           1  1823
    8.4117   -2.1091   24.7794 C      0  2  0         999    11
    7.1541   -2.1579   25.5900 C      0  0  0         999    12
    5.9659   -1.3732   25.3074 C      0  0  0         999    13
    4.9711   -1.6277   26.2211 C      0  0  0         999    14
    5.4469   -2.7599   27.3665 S      0  0  0         999    15
    6.9753   -2.9519   26.6985 C      0  0  0         999    16
    8.3414   -3.0983   23.7215 N      0  0  0         999    17
    7.1885   -2.7951   22.8657 C      0  0  0         999    18
    7.0341   -3.8420   21.7441 C      0  0  0         999    19
    7.0861   -5.2952   22.2426 C      0  0  0         999    20
    7.2568   -6.1543   21.1413 O      0  0  0           1   312
    8.2214   -5.5397   23.2536 C      0  0  0         999    22
    8.3594   -4.4382   24.3236 C      0  0  0         999    23
   12.1858   -0.1785   23.8591 H      0  0  0         999    24
   13.0688    1.3181   24.1561 H      0  0  0         999    25
   13.0430    0.6161   22.5382 H      0  0  0         999    26
   12.2734    3.2840   22.3631 H      0  0  0         999    27
   10.2283    4.5127   21.8346 H      0  0  0         999    28
    7.8720    1.4207   23.2354 H      0  0  0         999    29
   10.5926   -0.7789   24.1606 H      0  0  0         999    30
    9.2583   -2.3219   25.4153 H      0  0  0         999    31
    5.8778   -0.6982   24.5080 H      0  0  0         999    32
    4.0266   -1.1690   26.2048 H      0  0  0         999    33
    7.7070   -3.6006   27.0813 H      0  0  0         999    34
    7.3191   -1.8177   22.4250 H      0  0  0         999    35
    6.2931   -2.7919   23.4696 H      0  0  0         999    36
    6.0956   -3.6775   21.2356 H      0  0  0         999    37
    7.8346   -3.6984   21.0336 H      0  0  0         999    38
    6.1454   -5.5294   22.7186 H      0  0  0         999    39
    7.2861   -7.0527   21.4781 H      0  0  0         999    40
    8.0573   -6.4878   23.7441 H      0  0  0         999    41
    9.1517   -5.5986   22.7082 H      0  0  0         999    42
    9.2878   -4.5757   24.8581 H      0  0  0         999    43
    7.5382   -4.5208   25.0201 H      0  0  0         999    44
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 17  1  0
 11 31  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 15 16  1  0
 16 34  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 35  1  0
 18 36  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 22  1  0
 20 21  1  0
 20 39  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
M  END
>  <Name>  (532)
MIH-UNI-6b9ca91a-2
 
>  <G-TOT>  (532)
-31.47
 
>  <RESIDUE_1>  (532)
HIS(41)A
 
>  <RESIDUE_2>  (532)
GLU(166)A
 
>  <RESIDUE_3>  (532)
GLN(189)A
 
>  <original SMILES>  (532)
Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1
 
>  <ref_mols>  (532)
x0072_0,x0107_0,x0161_0,x0305_0,x0387_0,x0434_0,x0874_0
 
>  <ref_pdb>  (532)
x1093_0
 
$$$$
CHA-MCP-85291e1d-2
  THINK    52020    3D                        CHA-MCP-85291E1D-2(71)
 
 33 34                        999 V2000
    6.3602   -5.8891   22.8939 N      0  0  0           1  1309
    7.5608   -4.9550   22.2725 S      0  0  0         999     2
    8.7832   -5.2493   22.9541 O      0  0  0         999   312
    7.7083   -5.2211   20.8751 O      0  0  0           1   312
    7.1454   -3.2064   22.5256 C      0  0  0         999     5
    6.3786   -2.8193   23.6390 C      0  0  0         999     6
    6.0558   -1.4639   23.8354 C      0  0  0         999     7
    6.4992   -0.4945   22.9185 C      0  0  0         999     8
    7.2670   -0.8811   21.8035 C      0  0  0         999     9
    7.7391    0.1499   20.8260 C      0  0  0         999    10
    9.0752    0.6739   21.2523 C      0  0  0         999    11
    9.3818    1.8114   20.9840 O      0  0  0           1  1621
    9.9344   -0.1218   21.9343 N      0  0  0         999    13
   11.2093    0.3841   22.3390 C      0  0  0         999    14
   11.5745    1.7057   22.0352 C      0  0  0         999    15
   12.8420    2.1522   22.4495 C      0  0  0         999    16
   13.6789    1.2653   23.1572 C      0  0  0         999    17
   13.3253   -0.0065   23.4544 N      0  0  0         999  1621
   12.1086   -0.4401   23.0462 C      0  0  0         999    19
    7.5908   -2.2363   21.6077 C      0  0  0         999    20
    6.5761   -6.8567   22.7612 H      0  0  0         999    21
    6.2663   -5.7014   23.8717 H      0  0  0         999    22
    6.0468   -3.5423   24.3245 H      0  0  0         999    23
    5.4831   -1.1760   24.6674 H      0  0  0         999    24
    6.2582    0.5169   23.0654 H      0  0  0         999    25
    7.0291    0.9633   20.7916 H      0  0  0         999    26
    7.8236   -0.2957   19.8457 H      0  0  0         999    27
    9.6846   -1.0345   22.1479 H      0  0  0         999    28
   10.9210    2.3414   21.5141 H      0  0  0         999    29
   13.1597    3.1299   22.2354 H      0  0  0         999    30
   14.6213    1.6080   23.4681 H      0  0  0         999    31
   11.8247   -1.4274   23.2646 H      0  0  0         999    32
    8.1645   -2.5243   20.7766 H      0  0  0         999    33
  1  2  1  0
  1 21  1  0
  1 22  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 20  2  0
  6  7  2  0
  6 23  1  0
  7  8  1  0
  7 24  1  0
  8  9  2  0
  8 25  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 26  1  0
 10 27  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 19 32  1  0
 20 33  1  0
M  END
>  <Name>  (533)
CHA-MCP-85291e1d-2
 
>  <G-TOT>  (533)
-31.443
 
>  <RESIDUE_1>  (533)
HIS(41)A
 
>  <RESIDUE_2>  (533)
ASN(142)A
 
>  <RESIDUE_3>  (533)
GLU(166)A
 
>  <original SMILES>  (533)
NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (533)
x0104_0,x0107_0
 
>  <ref_pdb>  (533)
x1093_0
 
$$$$
SID-ELM-1f105489-2
  THINK    52020    3D                        SID-ELM-1F105489-2(1)
 
 36 38                        999 V2000
    5.2055    0.3064   17.1336 C      0  0  0         999     1
    6.1374   -0.1540   18.1446 N      0  0  0           1  1344
    5.6025    0.1840   19.4717 C      0  0  0         999     3
    6.6130   -0.1410   20.5930 C      0  0  0         999     4
    7.9479    0.3704   20.2583 N      0  0  0         999     5
    8.6506    1.1587   21.1074 C      0  0  0         999     6
    9.7464    1.5587   20.7934 O      0  0  0           1  1621
    8.0686    1.5337   22.4346 C      0  0  0         999     8
    8.4566    0.5151   23.4607 C      0  0  0         999     9
    9.6269   -0.2429   23.4619 C      0  0  0         999    10
    9.5871   -1.0673   24.5891 N      0  0  0         999    11
    8.4089   -0.8324   25.3033 C      0  0  0         999    12
    7.9426   -1.3849   26.4473 N      0  0  0         999    13
    6.7457   -0.9469   26.8951 C      0  0  0         999    14
    6.0157    0.0520   26.2043 C      0  0  0         999    15
    6.4792    0.6023   25.0600 N      0  0  0           1  1823
    7.6762    0.1609   24.6092 C      0  0  0         999    17
    8.4734   -0.0256   18.9465 C      0  0  0         999    18
    7.4735    0.3771   17.8355 C      0  0  0         999    19
    5.5806    0.0673   16.1495 H      0  0  0         999    20
    4.2507   -0.1767   17.2801 H      0  0  0         999    21
    5.0828    1.3758   17.2201 H      0  0  0         999    22
    4.6926   -0.3728   19.6407 H      0  0  0         999    23
    5.3768    1.2397   19.4994 H      0  0  0         999    24
    6.2792    0.3099   21.5159 H      0  0  0         999    25
    6.6665   -1.2120   20.7216 H      0  0  0         999    26
    6.9921    1.5717   22.3563 H      0  0  0         999    27
    8.4422    2.5029   22.7305 H      0  0  0         999    28
   10.3957   -0.2016   22.7480 H      0  0  0         999    29
   10.2732   -1.7060   24.8383 H      0  0  0         999    30
    6.3469   -1.3563   27.7759 H      0  0  0         999    31
    5.0932    0.3722   26.5902 H      0  0  0         999    32
    9.4181    0.4690   18.7747 H      0  0  0         999    33
    8.6198   -1.0954   18.9267 H      0  0  0         999    34
    7.8082   -0.0236   16.8901 H      0  0  0         999    35
    7.4246    1.4541   17.7708 H      0  0  0         999    36
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3 23  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 18  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  8 27  1  0
  8 28  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 12 17  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 31  1  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 18 19  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END
>  <Name>  (534)
SID-ELM-1f105489-2
 
>  <G-TOT>  (534)
-31.426
 
>  <RESIDUE_1>  (534)
SER(144)A
 
>  <RESIDUE_2>  (534)
GLU(166)A
 
>  <RESIDUE_3>  (534)
GLN(189)A
 
>  <original SMILES>  (534)
CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1
 
>  <ref_mols>  (534)
x0434_0,x1093_0
 
>  <ref_pdb>  (534)
x1093_0
 
$$$$
SCO-VAN-260d9628-7
  THINK    52020    3D                        SCO-VAN-260D9628-7(1)
 
 37 39                        999 V2000
    7.9435    4.6084   22.1664 C      0  0  0         999     1
    8.6841    3.3823   21.7306 C      0  0  0         999     2
    8.1070    2.5120   21.1234 O      0  0  0         999     3
   10.0016    3.2488   22.0175 N      0  0  0           1  1822
   10.6977    2.0728   21.5959 C      0  0  0         999     5
    9.7395    0.9231   21.5602 C      0  0  0         999     6
    8.9679    0.5324   20.4665 C      0  0  0         999     7
    8.2154   -0.5757   20.8633 N      0  0  0         999     8
    8.5092   -0.8934   22.1922 C      0  0  0         999     9
    8.0415   -1.9016   23.0535 C      0  0  0         999    10
    7.0298   -2.8915   22.5662 C      0  0  0         999    11
    6.1630   -2.2545   21.5249 C      0  0  0         999    12
    5.5548   -2.9284   20.4622 N      0  0  0           1  1335
    4.8435   -1.9874   19.7173 N      0  0  0           1  1339
    5.0245   -0.7103   20.3525 C      0  0  0         999    15
    4.4407    0.5906   19.8962 C      0  0  0         999    16
    5.8396   -0.8965   21.4684 S      0  0  0         999    17
    8.5236   -1.9808   24.3730 C      0  0  0         999    18
    9.4741   -1.0519   24.8322 C      0  0  0         999    19
    9.9467   -1.1298   26.1264 F      0  0  0         999    20
    9.9429   -0.0420   23.9706 C      0  0  0         999    21
    9.4615    0.0364   22.6508 C      0  0  0         999    22
    8.6154    5.2710   22.6915 H      0  0  0         999    23
    7.5461    5.1143   21.2989 H      0  0  0         999    24
    7.1326    4.3253   22.8209 H      0  0  0         999    25
   10.4688    3.9453   22.5049 H      0  0  0         999    26
   11.4931    1.8563   22.2937 H      0  0  0         999    27
   11.1121    2.2303   20.6112 H      0  0  0         999    28
    8.9550    0.9871   19.5200 H      0  0  0         999    29
    7.5844   -1.0522   20.3016 H      0  0  0         999    30
    7.5384   -3.7426   22.1376 H      0  0  0         999    31
    6.4173   -3.2175   23.3939 H      0  0  0         999    32
    4.7508    1.3738   20.5721 H      0  0  0         999    33
    3.3628    0.5209   19.8973 H      0  0  0         999    34
    4.7884    0.8140   18.8983 H      0  0  0         999    35
    8.1737   -2.7340   25.0152 H      0  0  0         999    36
   10.6522    0.6526   24.3129 H      0  0  0         999    37
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  8 30  1  0
  9 10  1  0
  9 22  2  0
 10 11  1  0
 10 18  2  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 19  1  0
 18 36  1  0
 19 21  2  0
 19 20  1  0
 21 22  1  0
 21 37  1  0
M  END
>  <Name>  (535)
SCO-VAN-260d9628-7
 
>  <G-TOT>  (535)
-31.331
 
>  <RESIDUE_1>  (535)
GLY(143)A
 
>  <RESIDUE_2>  (535)
SER(144)A
 
>  <RESIDUE_3>  (535)
GLN(189)A
 
>  <original SMILES>  (535)
CC(=O)NCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12
 
>  <ref_mols>  (535)
x0072_0,x0397_0
 
>  <ref_pdb>  (535)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-8
  THINK    52020    3D                        BEN-VAN-D2B455E2-8(3)
 
 42 44                        999 V2000
    4.8614    2.5398   24.9058 C      0  0  0         999     1
    6.1899    2.9494   24.5708 N      0  0  0         999     2
    7.2395    2.1395   24.8512 C      0  0  0         999     3
    7.0580    1.0707   25.3840 O      0  0  0           1  1823
    8.6256    2.5792   24.4957 C      0  1  0         999     5
    8.7166    4.1173   24.5728 C      0  0  0         999     6
    9.3873    4.6174   23.2758 C      0  0  0         999     7
    9.6206    3.3897   22.3694 C      0  0  0         999     8
    8.9368    2.1817   23.0387 C      0  2  0         999     9
    9.8667    1.0086   23.0264 C      0  0  0         999    10
   10.8219    0.7088   24.0777 C      0  0  0         999    11
   11.5376   -0.4293   23.7918 C      0  0  0         999    12
   12.5154   -0.9536   24.6125 F      0  0  0         999    13
   11.0797   -1.1054   22.3243 S      0  0  0         999    14
    9.9264    0.0757   22.0177 C      0  0  0         999    15
    9.0661    0.1093   20.7930 C      0  0  0         999    16
    9.2358   -0.8782   19.8772 N      0  0  0         999    17
    8.4529   -0.8466   18.7754 C      0  0  0         999    18
    7.4950    0.1686   18.5771 C      0  0  0         999    19
    6.6664    0.1959   17.4119 N      0  0  0           1  1344
    5.7136    1.2477   17.2369 C      0  0  0         999    21
    7.3900    1.1558   19.5782 C      0  0  0         999    22
    8.1730    1.1248   20.6787 N      0  0  0           1  1621
    4.1597    3.3058   24.6104 H      0  0  0         999    24
    4.6282    1.6210   24.3884 H      0  0  0         999    25
    4.7921    2.3801   25.9717 H      0  0  0         999    26
    6.3397    3.8069   24.1429 H      0  0  0         999    27
    9.3429    2.1292   25.1661 H      0  0  0         999    28
    9.3185    4.4014   25.4234 H      0  0  0         999    29
    7.7273    4.5410   24.6633 H      0  0  0         999    30
    8.7327    5.3164   22.7765 H      0  0  0         999    31
   10.3297    5.0922   23.5057 H      0  0  0         999    32
    9.1765    3.5657   21.4008 H      0  0  0         999    33
   10.6791    3.2039   22.2631 H      0  0  0         999    34
    8.0232    1.9367   22.5175 H      0  0  0         999    35
   10.9496    1.2870   24.9448 H      0  0  0         999    36
    8.5611   -1.5971   18.0490 H      0  0  0         999    37
    6.7507   -0.4990   16.7404 H      0  0  0         999    38
    5.1822    1.1057   16.3075 H      0  0  0         999    39
    5.0112    1.2355   18.0571 H      0  0  0         999    40
    6.2265    2.1980   17.2165 H      0  0  0         999    41
    6.6897    1.9301   19.4663 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
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5  9  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 36  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 23  1  0
 17 18  1  0
 18 19  2  0
 18 37  1  0
 19 22  1  0
 19 20  1  0
 20 21  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 23  2  0
 22 42  1  0
M  END
>  <Name>  (536)
BEN-VAN-d2b455e2-8
 
>  <G-TOT>  (536)
-31.249
 
>  <RESIDUE_1>  (536)
SER(144)A
 
>  <RESIDUE_2>  (536)
GLU(166)A
 
>  <RESIDUE_3>  (536)
GLN(189)A
 
>  <original SMILES>  (536)
CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1
 
>  <ref_mols>  (536)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (536)
x1093_0
 
$$$$
BAR-COM-4e090d3a-62
  THINK    52020    3D                        BAR-COM-4E090D3A-62(16)
 
 40 41                        999 V2000
    9.7432   -2.4731   23.6118 C      0  0  0         999     1
    9.1633   -1.1266   23.1992 C      0  1  0         999     2
    8.4941   -0.5025   24.3839 C      0  0  0         999     3
    7.3615    0.3856   24.3802 C      0  0  0         999     4
    7.0396    0.7410   25.6472 N      0  0  0           1  1823
    7.9226    0.1280   26.4372 N      0  0  0         999     6
    7.9345    0.2605   27.8611 C      0  0  0         999     7
    8.8346   -0.6571   25.7273 C      0  0  0         999     8
    8.2033   -1.3206   22.1573 N      0  0  0         999     9
    8.0096   -0.3439   21.2383 C      0  0  0         999    10
    8.6457    0.6810   21.3029 O      0  0  0           1  1621
    7.0075   -0.5351   20.1428 C      0  0  0         999    12
    6.7998    0.4822   19.1948 C      0  0  0         999    13
    5.8575    0.3042   18.1653 C      0  0  0         999    14
    5.1221   -0.8912   18.0829 C      0  0  0         999    15
    5.3293   -1.9104   19.0315 C      0  0  0         999    16
    6.2724   -1.7328   20.0605 C      0  0  0         999    17
    6.4807   -2.7525   21.0074 O      0  0  0           1  1335
    5.6135   -3.8089   20.6733 C      0  0  0         999    19
    6.2192   -5.1159   21.0808 C      0  0  0         999    20
    5.4118   -6.1447   21.4352 N      0  0  0         999    21
    7.4194   -5.2523   21.0936 O      0  0  0         999  1621
   10.2309   -2.9392   22.7684 H      0  0  0         999    23
    8.9475   -3.1130   23.9638 H      0  0  0         999    24
   10.4617   -2.3259   24.4045 H      0  0  0         999    25
    9.9555   -0.4821   22.8479 H      0  0  0         999    26
    6.8570    0.7114   23.5188 H      0  0  0         999    27
    7.1339    0.9180   28.1662 H      0  0  0         999    28
    7.7940   -0.7102   28.3132 H      0  0  0         999    29
    8.8811    0.6729   28.1776 H      0  0  0         999    30
    9.6129   -1.2409   26.1223 H      0  0  0         999    31
    7.6945   -2.1451   22.1089 H      0  0  0         999    32
    7.3483    1.3755   19.2553 H      0  0  0         999    33
    5.7033    1.0648   17.4579 H      0  0  0         999    34
    4.4190   -1.0237   17.3144 H      0  0  0         999    35
    4.7801   -2.8033   18.9712 H      0  0  0         999    36
    4.6722   -3.6751   21.1856 H      0  0  0         999    37
    5.4441   -3.8096   19.6067 H      0  0  0         999    38
    5.7971   -6.9945   21.7003 H      0  0  0         999    39
    4.4485   -6.0315   21.4237 H      0  0  0         999    40
  1  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2  9  1  0
  2 26  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 10  1  0
  9 32  1  0
 10 12  1  0
 10 11  2  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
 16 36  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 21  1  0
 20 22  2  0
 21 39  1  0
 21 40  1  0
M  END
>  <Name>  (537)
BAR-COM-4e090d3a-62
 
>  <G-TOT>  (537)
-31.108
 
>  <RESIDUE_1>  (537)
GLY(143)A
 
>  <RESIDUE_2>  (537)
GLU(166)A
 
>  <RESIDUE_3>  (537)
GLN(189)A
 
>  <original SMILES>  (537)
CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1
 
>  <ref_mols>  (537)
x0434_0
 
>  <ref_pdb>  (537)
x1093_0
 
$$$$
SAL-INS-3161d1be-4
  THINK    52020    3D                        SAL-INS-3161D1BE-4(18)
 
 46 49                        999 V2000
    6.8370   -0.4113   17.3384 O      0  0  0           1  1344
    6.8780   -0.8856   18.6625 C      0  2  0         999     2
    7.0481    0.2895   19.6165 C      0  0  0         999     3
    7.0577   -0.2058   21.0567 C      0  0  0         999     4
    5.7466   -0.9134   21.3728 C      0  0  0         999     5
    5.7703   -1.3996   22.8160 C      0  0  0         999     6
    6.9024   -2.3589   23.0145 C      0  0  0         999     7
    8.1710   -1.9931   23.3972 C      0  0  0         999     8
    9.1936   -3.3191   23.5254 S      0  0  0         999     9
    8.0023   -4.4163   23.0820 C      0  0  0         999    10
    7.8077   -5.8257   22.8755 C      0  0  0         999    11
    8.8469   -6.8910   23.0379 C      0  0  0         999    12
    9.8342   -6.4638   24.1163 C      0  0  0         999    13
    9.1183   -6.2645   25.4158 C      0  0  0         999    14
    8.9347   -7.2103   26.3497 N      0  0  0           1   331
    8.2281   -6.6200   27.3950 C      0  0  0         999    16
    7.9701   -5.2820   27.1004 C      0  0  0         999    17
    8.5405   -5.0664   25.8397 N      0  0  0         999    18
    6.4807   -6.0258   22.4969 C      0  0  0         999    19
    5.8644   -4.7725   22.4634 N      0  0  0           1  1309
    6.7852   -3.7850   22.8242 C      0  0  0         999    21
    5.5594   -2.1041   20.4419 C      0  0  0         999    22
    5.5304   -1.6333   18.9937 C      0  0  0         999    23
    6.7294   -1.1720   16.7628 H      0  0  0         999    24
    7.7077   -1.5676   18.7770 H      0  0  0         999    25
    7.9809    0.7911   19.4041 H      0  0  0         999    26
    6.2303    0.9819   19.4815 H      0  0  0         999    27
    7.1812    0.6345   21.7236 H      0  0  0         999    28
    7.8783   -0.8949   21.1930 H      0  0  0         999    29
    4.9264   -0.2232   21.2409 H      0  0  0         999    30
    5.8968   -0.5546   23.4767 H      0  0  0         999    31
    4.8376   -1.8948   23.0426 H      0  0  0         999    32
    8.4656   -1.0032   23.5869 H      0  0  0         999    33
    8.3713   -7.8151   23.3319 H      0  0  0         999    34
    9.3695   -7.0333   22.1037 H      0  0  0         999    35
   10.3073   -5.5386   23.8224 H      0  0  0         999    36
   10.5870   -7.2290   24.2359 H      0  0  0         999    37
    9.2368   -8.1312   26.3054 H      0  0  0         999    38
    7.9332   -7.1106   28.2753 H      0  0  0         999    39
    7.4580   -4.5853   27.6963 H      0  0  0         999    40
    6.0283   -6.9478   22.2777 H      0  0  0         999    41
    4.9378   -4.6120   22.2257 H      0  0  0         999    42
    4.6285   -2.5991   20.6762 H      0  0  0         999    43
    6.3772   -2.7965   20.5771 H      0  0  0         999    44
    5.4232   -2.4869   18.3405 H      0  0  0         999    45
    4.6982   -0.9603   18.8486 H      0  0  0         999    46
  1  2  1  0
  1 24  1  0
  2  3  1  0
  2 23  1  0
  2 25  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 22  1  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  6 32  1  0
  7  8  2  0
  7 21  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
 10 11  1  0
 10 21  2  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 15 38  1  0
 16 17  2  0
 16 39  1  0
 17 18  1  0
 17 40  1  0
 19 20  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 22 23  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
M  END
>  <Name>  (538)
SAL-INS-3161d1be-4
 
>  <G-TOT>  (538)
-31.095
 
>  <RESIDUE_1>  (538)
CYS(44)A
 
>  <RESIDUE_2>  (538)
ASN(142)A
 
>  <RESIDUE_3>  (538)
SER(144)A
 
>  <original SMILES>  (538)
OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1
 
>  <ref_mols>  (538)
x0104_0,x0387_0,x0434_0
 
>  <ref_pdb>  (538)
x1093_0
 
$$$$
PET-SGC-481b48b7-2
  THINK    52020    3D                        PET-SGC-481B48B7-2(26)
 
 37 39                        999 V2000
    7.8530   -6.7937   27.6641 N      0  0  0           3   331
    7.1107   -5.9393   28.4088 C      0  0  0         999     2
    7.6477   -5.1798   29.1797 O      0  0  0         999  1621
    5.6202   -5.9432   28.2694 C      0  1  0         999     4
    4.9741   -5.5238   29.6061 C      0  0  0         999     5
    3.8655   -6.5453   29.9369 C      0  0  0         999     6
    3.8993   -7.6381   28.8471 C      0  0  0         999     7
    5.1331   -7.3737   27.9626 C      0  2  0         999     8
    4.7466   -7.4733   26.5197 C      0  0  0         999     9
    3.7435   -8.2809   26.0392 C      0  0  0         999    10
    3.5763   -8.1487   24.3735 S      0  0  0         999    11
    4.8167   -7.0261   24.2303 C      0  0  0         999    12
    5.2953   -6.4047   23.0635 C      0  0  0         999    13
    6.3534   -5.4806   23.1407 C      0  0  0         999    14
    6.9698   -4.6794   21.6333 S      0  0  0         999    15
    5.7342   -4.5255   20.5614 N      0  0  0           1  1309
    7.9925   -5.4944   21.0547 O      0  0  0           1   312
    7.4994   -3.3897   21.9514 O      0  0  0         999    18
    6.9338   -5.1772   24.3849 C      0  0  0         999    19
    6.4553   -5.7989   25.5537 C      0  0  0         999    20
    5.3964   -6.7223   25.4765 C      0  0  0         999    21
    8.8193   -6.7973   27.7487 H      0  0  0         999    22
    7.4181   -7.4020   27.0461 H      0  0  0         999    23
    5.3177   -5.2693   27.4816 H      0  0  0         999    24
    4.5404   -4.5400   29.5047 H      0  0  0         999    25
    5.7175   -5.5199   30.3897 H      0  0  0         999    26
    4.0599   -6.9904   30.9015 H      0  0  0         999    27
    2.9021   -6.0572   29.9419 H      0  0  0         999    28
    3.9885   -8.6091   29.3113 H      0  0  0         999    29
    3.0000   -7.5940   28.2506 H      0  0  0         999    30
    5.9115   -8.0874   28.1884 H      0  0  0         999    31
    3.1524   -8.9056   26.6417 H      0  0  0         999    32
    4.8627   -6.6303   22.1338 H      0  0  0         999    33
    6.0600   -4.0849   19.7248 H      0  0  0         999    34
    5.3725   -5.4311   20.3399 H      0  0  0         999    35
    7.7234   -4.4876   24.4423 H      0  0  0         999    36
    6.8885   -5.5736   26.4833 H      0  0  0         999    37
  1  2  1  0
  1 22  1  0
  1 23  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  8  1  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  9 10  2  0
  9 21  1  0
 10 11  1  0
 10 32  1  0
 11 12  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 33  1  0
 14 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 16 34  1  0
 16 35  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
M  END
>  <Name>  (539)
PET-SGC-481b48b7-2
 
>  <G-TOT>  (539)
-31.081
 
>  <RESIDUE_1>  (539)
HIS(41)A
 
>  <RESIDUE_2>  (539)
CYS(44)A
 
>  <RESIDUE_3>  (539)
ASN(142)A
 
>  <original SMILES>  (539)
NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (539)
x0195_0,x0874_0
 
>  <ref_pdb>  (539)
x1093_0
 
$$$$
MAK-UNK-1cb0e944-13
  THINK    52020    3D                        MAK-UNK-1CB0E944-13(1)
 
 48 50                        999 V2000
    6.2290   -5.9704   22.4218 N      0  0  0           1  1309
    7.5787   -6.1271   21.4980 S      0  0  0         999     2
    7.2222   -6.7180   20.2450 O      0  0  0           1   312
    8.5296   -6.9586   22.1704 O      0  0  0         999     4
    8.2331   -4.6446   21.2263 N      0  0  0         999     5
    8.5877   -4.0204   22.4868 C      0  1  0         999     6
    7.3249   -3.8638   23.3607 C      0  0  0         999     7
    7.2921   -2.4142   23.8905 C      0  0  0         999     8
    8.4868   -1.6626   23.2633 C      0  1  0         999     9
    7.9971   -0.4235   22.5803 C      0  0  0         999    10
    7.5210   -0.3627   20.9703 S      0  0  0         999    11
    7.1501    1.2749   21.0307 C      0  0  0         999    12
    7.3811    1.8075   22.2774 C      0  0  0         999    13
    7.8832    0.8015   23.1960 C      0  0  0         999    14
    7.1455    3.2411   22.6405 C      0  0  0         999    15
    8.3539    4.0032   22.3882 N      0  0  0         999    16
    9.4405    3.4526   23.2074 C      0  0  0         999    17
   10.7454    4.2522   23.0160 C      0  0  0         999    18
   10.5639    5.7736   23.1468 C      0  0  0         999    19
   11.7118    6.4193   22.6501 O      0  0  0           1  1822
    9.3259    6.2952   22.3926 C      0  0  0         999    21
    8.0629    5.4305   22.5826 C      0  0  0         999    22
    9.1341   -2.6015   22.2257 C      0  0  0         999    23
    6.4632   -5.5580   23.3028 H      0  0  0         999    24
    5.8247   -6.8727   22.5748 H      0  0  0         999    25
    7.5683   -4.0708   20.7477 H      0  0  0         999    26
    9.3268   -4.6153   23.0031 H      0  0  0         999    27
    7.3738   -4.5513   24.1929 H      0  0  0         999    28
    6.4411   -4.0610   22.7707 H      0  0  0         999    29
    6.3684   -1.9406   23.5904 H      0  0  0         999    30
    7.3770   -2.4113   24.9675 H      0  0  0         999    31
    9.2051   -1.4049   24.0286 H      0  0  0         999    32
    6.7858    1.8255   20.2141 H      0  0  0         999    33
    8.1281    0.9851   24.2010 H      0  0  0         999    34
    6.3393    3.6366   22.0395 H      0  0  0         999    35
    6.8847    3.3118   23.6867 H      0  0  0         999    36
    9.6103    2.4224   22.9287 H      0  0  0         999    37
    9.1526    3.4927   24.2482 H      0  0  0         999    38
   11.4720    3.9201   23.7432 H      0  0  0         999    39
   11.1317    4.0403   22.0294 H      0  0  0         999    40
   10.4572    6.0185   24.1938 H      0  0  0         999    41
   11.5735    7.3650   22.7428 H      0  0  0         999    42
    9.1145    7.3033   22.7184 H      0  0  0         999    43
    9.5603    6.3231   21.3382 H      0  0  0         999    44
    7.3097    5.7405   21.8725 H      0  0  0         999    45
    7.6834    5.5784   23.5835 H      0  0  0         999    46
   10.2070   -2.5975   22.3538 H      0  0  0         999    47
    8.8781   -2.2833   21.2258 H      0  0  0         999    48
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 23  1  0
  6 27  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  1  0
  9 23  1  0
  9 32  1  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 33  1  0
 13 14  1  0
 13 15  1  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 15 36  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 18 40  1  0
 19 21  1  0
 19 20  1  0
 19 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
M  END
>  <Name>  (540)
MAK-UNK-1cb0e944-13
 
>  <G-TOT>  (540)
-30.431
 
>  <RESIDUE_1>  (540)
HIS(41)A
 
>  <RESIDUE_2>  (540)
ASN(142)A
 
>  <RESIDUE_3>  (540)
GLN(189)A
 
>  <original SMILES>  (540)
NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1
 
>  <ref_mols>  (540)
x0195_0,x0387_0
 
>  <ref_pdb>  (540)
x1093_0
 
$$$$
ADA-UNI-f8e79267-6
  THINK    52020    3D                        ADA-UNI-F8E79267-6(42)
 
 40 42                        999 V2000
    5.9041    1.7460   25.5323 C      0  0  0         999     1
    7.2154    1.1284   25.5710 N      0  0  0           1  1823
    7.1547   -0.2009   24.9950 C      0  0  0         999     3
    6.6825   -0.1207   23.5493 C      0  1  0         999     4
    6.6002   -1.5030   22.9081 C      0  0  0         999     5
    7.7675   -0.5778   22.5781 C      0  2  0         999     6
    7.6042    0.0562   21.2318 C      0  0  0         999     7
    8.0779    1.1478   21.0235 O      0  0  0           1  1621
    6.9284   -0.5910   20.2519 N      0  0  0         999     9
    6.7745    0.0179   18.9672 C      0  0  0         999    10
    7.3328    1.2810   18.7117 C      0  0  0         999    11
    7.1468    1.8386   17.4345 C      0  0  0         999    12
    6.4249    1.1065   16.4700 C      0  0  0         999    13
    5.8912   -0.1124   16.7142 N      0  0  0           1  1344
    6.0610   -0.6454   17.9479 C      0  0  0         999    15
    9.1379   -0.8968   23.0894 C      0  0  0         999    16
    9.5186   -2.2349   23.2918 C      0  0  0         999    17
   10.8060   -2.5361   23.7731 C      0  0  0         999    18
   11.7135   -1.4993   24.0525 C      0  0  0         999    19
   11.3332   -0.1590   23.8502 C      0  0  0         999    20
   10.0462    0.1420   23.3679 C      0  0  0         999    21
    5.9494    2.7361   25.9615 H      0  0  0         999    22
    5.2075    1.1429   26.0958 H      0  0  0         999    23
    5.5708    1.8148   24.5074 H      0  0  0         999    24
    7.8605    1.6867   25.0493 H      0  0  0         999    25
    6.4649   -0.8066   25.5640 H      0  0  0         999    26
    8.1363   -0.6503   25.0268 H      0  0  0         999    27
    5.9872    0.6509   23.2533 H      0  0  0         999    28
    5.8744   -1.5275   22.1087 H      0  0  0         999    29
    6.7670   -2.3846   23.5092 H      0  0  0         999    30
    6.5490   -1.4674   20.4218 H      0  0  0         999    31
    7.8727    1.7934   19.4522 H      0  0  0         999    32
    7.5390    2.7847   17.2030 H      0  0  0         999    33
    6.2953    1.5273   15.5167 H      0  0  0         999    34
    5.6459   -1.5880   18.1527 H      0  0  0         999    35
    8.8417   -3.0102   23.0835 H      0  0  0         999    36
   11.0892   -3.5360   23.9238 H      0  0  0         999    37
   12.6742   -1.7244   24.4117 H      0  0  0         999    38
   12.0101    0.6160   24.0592 H      0  0  0         999    39
    9.7632    1.1417   23.2156 H      0  0  0         999    40
  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  4  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4  6  1  0
  4 28  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 16  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 38  1  0
 20 21  1  0
 20 39  1  0
 21 40  1  0
M  END
>  <Name>  (541)
ADA-UNI-f8e79267-6
 
>  <G-TOT>  (541)
-30.143
 
>  <RESIDUE_1>  (541)
SER(144)A
 
>  <RESIDUE_2>  (541)
GLU(166)A
 
>  <RESIDUE_3>  (541)
GLN(189)A
 
>  <original SMILES>  (541)
CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (541)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (541)
x1093_0
 
$$$$
BAR-COM-ebf5acce-4
  THINK    52020    3D                        BAR-COM-EBF5ACCE-4(12)
 
 42 44                        999 V2000
    8.5982    2.3569   22.6570 C      0  0  0         999     1
    7.9552    1.8549   23.9122 C      0  0  0         999     2
    7.7197    2.7149   24.9992 C      0  0  0         999     3
    7.0999    2.1980   26.1551 C      0  0  0         999     4
    6.7232    0.9043   26.2761 N      0  0  0           1  1823
    6.9595    0.0728   25.2330 C      0  0  0         999     6
    7.5689    0.5107   24.0393 C      0  0  0         999     7
    7.7921   -0.4073   22.9659 N      0  0  0         999     8
    8.3739    0.0197   21.8190 C      0  0  0         999     9
    8.7596    1.1607   21.7260 O      0  0  0           1  1621
    8.5387   -0.9224   20.6675 C      0  0  0         999    11
    7.3411   -0.8391   19.7731 C      0  0  0         999    12
    6.2466   -1.6963   19.9826 C      0  0  0         999    13
    5.1208   -1.6197   19.1422 C      0  0  0         999    14
    5.0888   -0.6859   18.0916 C      0  0  0         999    15
    6.1842    0.1727   17.8810 C      0  0  0         999    16
    6.1456    1.3566   16.5483 Cl     0  0  0         999    17
    7.3096    0.0968   18.7221 C      0  0  0         999    18
    7.4012   -1.7761   23.1027 C      0  0  0         999    19
    7.6498   -2.6303   22.0812 N      0  0  0         999    20
    7.2817   -3.9235   22.2309 C      0  0  0         999    21
    7.5425   -4.8342   21.1596 N      0  0  0           1   312
    6.6531   -4.4160   23.3927 C      0  0  0         999    23
    6.3850   -3.5274   24.4487 C      0  0  0         999    24
    6.7716   -2.1860   24.2959 C      0  0  0         999    25
    8.6899    1.5472   21.9483 H      0  0  0         999    26
    9.5794    2.7451   22.8872 H      0  0  0         999    27
    7.9913    3.1419   22.2305 H      0  0  0         999    28
    8.0008    3.7254   24.9509 H      0  0  0         999    29
    6.9222    2.8480   26.9604 H      0  0  0         999    30
    6.6783   -0.9353   25.3166 H      0  0  0         999    31
    8.6381   -1.9310   21.0407 H      0  0  0         999    32
    9.4241   -0.6566   20.1090 H      0  0  0         999    33
    6.2693   -2.3941   20.7669 H      0  0  0         999    34
    4.3039   -2.2604   19.2997 H      0  0  0         999    35
    4.2484   -0.6290   17.4646 H      0  0  0         999    36
    8.1260    0.7383   18.5658 H      0  0  0         999    37
    7.9739   -4.5194   20.3499 H      0  0  0         999    38
    7.2881   -5.7665   21.2427 H      0  0  0         999    39
    6.3896   -5.4296   23.4681 H      0  0  0         999    40
    5.9101   -3.8568   25.3253 H      0  0  0         999    41
    6.5931   -1.4934   25.0645 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  7  1  0
  3  4  1  0
  3 29  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 18  1  0
 16 17  1  0
 18 37  1  0
 19 25  1  0
 19 20  2  0
 20 21  1  0
 21 23  2  0
 21 22  1  0
 22 38  1  0
 22 39  1  0
 23 24  1  0
 23 40  1  0
 24 25  2  0
 24 41  1  0
 25 42  1  0
M  END
>  <Name>  (542)
BAR-COM-ebf5acce-4
 
>  <G-TOT>  (542)
-30.13
 
>  <RESIDUE_1>  (542)
HIS(41)A
 
>  <RESIDUE_2>  (542)
GLU(166)A
 
>  <RESIDUE_3>  (542)
GLN(189)A
 
>  <original SMILES>  (542)
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1
 
>  <ref_mols>  (542)
x0072_0
 
>  <ref_pdb>  (542)
x1093_0
 
$$$$
RUT-UNI-630c5802-11
  THINK    52020    3D                        RUT-UNI-630C5802-11(12)
 
 55 58                        999 V2000
    5.6309   -0.8088   18.8321 C      0  0  0         999     1
    6.6838   -0.2390   19.7306 C      0  0  0         999     2
    7.6193    0.6936   19.2494 C      0  0  0         999     3
    8.5841    1.2114   20.1372 C      0  0  0         999     4
    8.6615    0.8483   21.4385 N      0  0  0           1  1621
    7.7670   -0.0584   21.8999 C      0  0  0         999     6
    6.7672   -0.6200   21.0798 C      0  0  0         999     7
    5.8010   -1.6150   21.6432 C      0  0  0         999     8
    6.3476   -2.9986   21.4752 C      0  0  0         999     9
    6.0876   -3.6238   20.4750 O      0  0  0           1  1335
    7.1283   -3.5453   22.4380 N      0  0  0         999    11
    7.6646   -4.8594   22.2631 C      0  0  0         999    12
    7.8440   -5.5120   23.5983 C      0  0  0         999    13
    7.0587   -5.2585   24.6974 C      0  0  0         999    14
    7.5356   -6.1622   26.0302 S      0  0  0         999    15
    8.7895   -6.9155   25.2055 C      0  0  0         999    16
    9.6371   -7.8459   25.7711 F      0  0  0         999    17
    8.8703   -6.4940   23.8990 C      0  0  0         999    18
    7.4164   -2.8081   23.6293 C      0  0  0         999    19
    6.8873   -1.5172   23.8019 C      0  0  0         999    20
    7.1707   -0.7905   24.9728 C      0  0  0         999    21
    7.9835   -1.3543   25.9722 C      0  0  0         999    22
    8.2713   -0.6151   27.1619 N      0  0  0         999    23
    7.7601    0.6283   27.3270 C      0  0  0         999    24
    7.0612    1.1131   26.4692 O      0  0  0           1  1823
    8.0614    1.4022   28.5721 C      0  0  0         999    26
    8.8744    0.8385   29.5709 C      0  0  0         999    27
    9.1575    1.5646   30.7421 C      0  0  0         999    28
    8.6277    2.8552   30.9157 C      0  0  0         999    29
    7.8135    3.4207   29.9167 C      0  0  0         999    30
    7.5311    2.6947   28.7446 C      0  0  0         999    31
    8.5137   -2.6467   25.8000 C      0  0  0         999    32
    8.2294   -3.3740   24.6294 C      0  0  0         999    33
    5.0165   -1.5014   19.3882 H      0  0  0         999    34
    6.1025   -1.3275   18.0105 H      0  0  0         999    35
    5.0147   -0.0098   18.4473 H      0  0  0         999    36
    7.5995    0.9997   18.2453 H      0  0  0         999    37
    9.2756    1.9120   19.7717 H      0  0  0         999    38
    7.8205   -0.3542   22.9060 H      0  0  0         999    39
    5.6508   -1.4139   22.6938 H      0  0  0         999    40
    4.8581   -1.5351   21.1229 H      0  0  0         999    41
    6.9846   -5.4476   21.6648 H      0  0  0         999    42
    8.6196   -4.7947   21.7631 H      0  0  0         999    43
    6.2566   -4.5809   24.7032 H      0  0  0         999    44
    9.5822   -6.8384   23.2081 H      0  0  0         999    45
    6.2799   -1.0950   23.0567 H      0  0  0         999    46
    6.7753    0.1732   25.1006 H      0  0  0         999    47
    8.8324   -1.0044   27.8505 H      0  0  0         999    48
    9.2709   -0.1251   29.4424 H      0  0  0         999    49
    9.7651    1.1423   31.4872 H      0  0  0         999    50
    8.8393    3.3966   31.7904 H      0  0  0         999    51
    7.4167    4.3841   30.0457 H      0  0  0         999    52
    6.9250    3.1172   27.9988 H      0  0  0         999    53
    9.1217   -3.0683   26.5451 H      0  0  0         999    54
    8.6240   -4.3386   24.5020 H      0  0  0         999    55
  1  2  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 37  1  0
  4  5  2  0
  4 38  1  0
  5  6  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  8 40  1  0
  8 41  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 42  1  0
 12 43  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 14 44  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 45  1  0
 19 20  1  0
 19 33  2  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 47  1  0
 22 32  2  0
 22 23  1  0
 23 24  1  0
 23 48  1  0
 24 26  1  0
 24 25  2  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 27 49  1  0
 28 29  1  0
 28 50  1  0
 29 30  2  0
 29 51  1  0
 30 31  1  0
 30 52  1  0
 31 53  1  0
 32 33  1  0
 32 54  1  0
 33 55  1  0
M  END
>  <Name>  (543)
RUT-UNI-630c5802-11
 
>  <G-TOT>  (543)
-30.122
 
>  <RESIDUE_1>  (543)
GLY(143)A
 
>  <RESIDUE_2>  (543)
GLU(166)A
 
>  <RESIDUE_3>  (543)
GLN(189)A
 
>  <original SMILES>  (543)
Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1
 
>  <ref_mols>  (543)
x0434_0,x0678_0
 
>  <ref_pdb>  (543)
x1093_0
 
$$$$
SWA-SYN-d2e6fa14-6
  THINK    52020    3D                        SWA-SYN-D2E6FA14-6(73)
 
 36 37                        999 V2000
    7.4942    1.3638   23.6182 O      0  0  0         999  1628
    8.0203    0.4504   24.2083 C      0  0  0         999     2
    8.9768   -0.2896   23.5970 N      0  0  0         999     3
    9.5078    0.1467   21.7082 S      0  0  0         999     4
   10.8475   -0.3004   21.4841 O      0  0  0         999  1823
    9.4290    1.5590   21.4988 O      0  0  0           1  1621
    8.5021   -0.6257   20.6636 N      0  0  0         999     7
    8.9209   -0.3195   19.2879 C      0  0  0         999     8
    7.9296   -0.8890   18.2501 C      0  0  0         999     9
    6.5454   -0.5654   18.6169 N      0  0  0         999    10
    5.6917    0.0312   17.7501 C      0  0  0         999    11
    6.0581    0.3025   16.6314 O      0  0  0           1  1344
    4.2943    0.3538   18.1792 C      0  0  0         999    13
    4.2490    1.9845   18.8989 Cl     0  0  0         999    14
    6.1442   -0.9286   19.9812 C      0  0  0         999    15
    7.1124   -0.2849   21.0034 C      0  0  0         999    16
    7.6156    0.1360   25.6148 C      0  0  0         999    17
    8.2423   -0.8963   26.2345 N      0  0  0         999    18
    7.8771   -1.1731   27.5065 C      0  0  0         999    19
    6.8848   -0.4238   28.1711 C      0  0  0         999    20
    6.2842    0.6279   27.4495 C      0  0  0         999    21
    6.6485    0.9038   26.1780 N      0  0  0           1  1823
    9.4017   -1.0240   24.0673 H      0  0  0         999    23
    9.9002   -0.7400   19.1125 H      0  0  0         999    24
    8.9744    0.7527   19.1690 H      0  0  0         999    25
    8.1490   -0.4695   17.2796 H      0  0  0         999    26
    8.0421   -1.9623   18.2054 H      0  0  0         999    27
    3.9675   -0.3703   18.9109 H      0  0  0         999    28
    3.6380    0.3205   17.3220 H      0  0  0         999    29
    5.1408   -0.5744   20.1659 H      0  0  0         999    30
    6.1710   -2.0030   20.0889 H      0  0  0         999    31
    6.8851   -0.6534   21.9929 H      0  0  0         999    32
    6.9917    0.7881   20.9842 H      0  0  0         999    33
    8.3442   -1.9659   28.0121 H      0  0  0         999    34
    6.6056   -0.6396   29.1600 H      0  0  0         999    35
    5.5393    1.2079   27.9089 H      0  0  0         999    36
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  8 24  1  0
  8 25  1  0
  9 10  1  0
  9 26  1  0
  9 27  1  0
 10 11  1  0
 10 15  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 28  1  0
 13 29  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 21 22  2  0
 21 36  1  0
M  END
>  <Name>  (544)
SWA-SYN-d2e6fa14-6
 
>  <G-TOT>  (544)
-29.906
 
>  <RESIDUE_1>  (544)
SER(144)A
 
>  <RESIDUE_2>  (544)
GLU(166)A
 
>  <RESIDUE_3>  (544)
GLN(189)A
 
>  <original SMILES>  (544)
O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1
 
>  <ref_mols>  (544)
X_1093_0,2e
 
>  <ref_pdb>  (544)
x1093_0
 
$$$$
SWA-SYN-6423ea73-6
  THINK    52020    3D                        SWA-SYN-6423EA73-6(73)
 
 36 37                        999 V2000
    7.4942    1.3638   23.6182 O      0  0  0         999  1628
    8.0203    0.4504   24.2083 C      0  0  0         999     2
    8.9768   -0.2896   23.5970 N      0  0  0         999     3
    9.5078    0.1467   21.7082 S      0  0  0         999     4
   10.8475   -0.3004   21.4841 O      0  0  0         999  1823
    9.4290    1.5590   21.4988 O      0  0  0           1  1621
    8.5021   -0.6257   20.6636 N      0  0  0         999     7
    8.9209   -0.3195   19.2879 C      0  0  0         999     8
    7.9296   -0.8890   18.2501 C      0  0  0         999     9
    6.5454   -0.5654   18.6169 N      0  0  0         999    10
    5.6917    0.0312   17.7501 C      0  0  0         999    11
    6.0581    0.3025   16.6314 O      0  0  0           1  1344
    4.2943    0.3538   18.1792 C      0  0  0         999    13
    4.2490    1.9845   18.8989 Cl     0  0  0         999    14
    6.1442   -0.9286   19.9812 C      0  0  0         999    15
    7.1124   -0.2849   21.0034 C      0  0  0         999    16
    7.6156    0.1360   25.6148 C      0  0  0         999    17
    8.2423   -0.8963   26.2345 N      0  0  0         999    18
    7.8771   -1.1731   27.5065 C      0  0  0         999    19
    6.8848   -0.4238   28.1711 C      0  0  0         999    20
    6.2842    0.6279   27.4495 C      0  0  0         999    21
    6.6485    0.9038   26.1780 N      0  0  0           1  1823
    9.4017   -1.0240   24.0673 H      0  0  0         999    23
    9.9002   -0.7400   19.1125 H      0  0  0         999    24
    8.9744    0.7527   19.1690 H      0  0  0         999    25
    8.1490   -0.4695   17.2796 H      0  0  0         999    26
    8.0421   -1.9623   18.2054 H      0  0  0         999    27
    3.9675   -0.3703   18.9109 H      0  0  0         999    28
    3.6380    0.3205   17.3220 H      0  0  0         999    29
    5.1408   -0.5744   20.1659 H      0  0  0         999    30
    6.1710   -2.0030   20.0889 H      0  0  0         999    31
    6.8851   -0.6534   21.9929 H      0  0  0         999    32
    6.9917    0.7881   20.9842 H      0  0  0         999    33
    8.3442   -1.9659   28.0121 H      0  0  0         999    34
    6.6056   -0.6396   29.1600 H      0  0  0         999    35
    5.5393    1.2079   27.9089 H      0  0  0         999    36
  1  2  2  0
  2 17  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  8 24  1  0
  8 25  1  0
  9 10  1  0
  9 26  1  0
  9 27  1  0
 10 11  1  0
 10 15  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 13 28  1  0
 13 29  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 21 22  2  0
 21 36  1  0
M  END
>  <Name>  (545)
SWA-SYN-6423ea73-6
 
>  <G-TOT>  (545)
-29.906
 
>  <RESIDUE_1>  (545)
SER(144)A
 
>  <RESIDUE_2>  (545)
GLU(166)A
 
>  <RESIDUE_3>  (545)
GLN(189)A
 
>  <original SMILES>  (545)
O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1
 
>  <ref_mols>  (545)
X_1093_0,42
 
>  <ref_pdb>  (545)
x1093_0
 
$$$$
ISA-SCH-8e98219b-3
  THINK    52020    3D                        ISA-SCH-8E98219B-3(8)
 
 38 39                        999 V2000
    7.7573    2.2430   24.3574 C      0  0  0         999     1
    7.0121    1.0438   24.8551 C      0  0  0         999     2
    6.8005    0.9115   26.0371 O      0  0  0           1  1823
    6.5749    0.1068   23.9794 N      0  0  0         999     4
    6.8062    0.2237   22.5322 C      0  0  0         999     5
    7.4238   -1.0652   21.9480 C      0  0  0         999     6
    6.6977   -2.2520   22.4169 N      0  0  0         999  1621
    7.3777   -3.4380   21.9334 C      0  0  0         999     8
    6.6753   -4.6102   22.3546 N      0  0  0           1  1309
    6.7301   -5.7310   21.5951 C      0  0  0         999    10
    7.4175   -5.7455   20.5512 N      0  0  0           1   312
    6.0397   -6.8360   21.9671 N      0  0  0         999    12
    5.2434   -6.8153   23.1546 C      0  0  0         999    13
    5.1178   -5.7276   23.9856 C      0  0  0         999    14
    4.1067   -6.0475   25.2878 S      0  0  0         999    15
    3.8016   -7.6252   24.8014 C      0  0  0         999    16
    2.7462   -8.7567   25.6874 Cl     0  0  0         999    17
    4.4634   -7.9404   23.6377 C      0  0  0         999    18
    6.5266   -2.3635   23.8702 C      0  0  0         999    19
    5.8400   -1.0890   24.4186 C      0  0  0         999    20
    7.8514    2.1920   23.2827 H      0  0  0         999    21
    7.2176    3.1384   24.6281 H      0  0  0         999    22
    8.7404    2.2665   24.8040 H      0  0  0         999    23
    7.4714    1.0535   22.3443 H      0  0  0         999    24
    5.8630    0.4134   22.0413 H      0  0  0         999    25
    7.3815   -1.0241   20.8696 H      0  0  0         999    26
    8.4555   -1.1358   22.2592 H      0  0  0         999    27
    7.4179   -3.4129   20.8544 H      0  0  0         999    28
    8.3824   -3.4610   22.3287 H      0  0  0         999    29
    6.1632   -4.6031   23.1784 H      0  0  0         999    30
    7.4568   -6.5477   20.0074 H      0  0  0         999    31
    6.0857   -7.6410   21.4279 H      0  0  0         999    32
    5.5967   -4.8070   23.8254 H      0  0  0         999    33
    4.4113   -8.8741   23.1604 H      0  0  0         999    34
    5.9145   -3.2247   24.0939 H      0  0  0         999    35
    7.4934   -2.4794   24.3375 H      0  0  0         999    36
    5.8274   -1.1253   25.4979 H      0  0  0         999    37
    4.8260   -1.0417   24.0500 H      0  0  0         999    38
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 24  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 10 12  1  0
 11 31  1  0
 12 13  1  0
 12 32  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 14 33  1  0
 15 16  1  0
 16 18  2  0
 16 17  1  0
 18 34  1  0
 19 20  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
M  END
>  <Name>  (546)
ISA-SCH-8e98219b-3
 
>  <G-TOT>  (546)
-29.712
 
>  <RESIDUE_1>  (546)
HIS(41)A
 
>  <RESIDUE_2>  (546)
ASN(142)A
 
>  <RESIDUE_3>  (546)
GLN(189)A
 
>  <original SMILES>  (546)
CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1
 
>  <ref_mols>  (546)
x0434_0
 
>  <ref_pdb>  (546)
x1093_0
 
$$$$
BAR-COM-4e090d3a-63
  THINK    52020    3D                        BAR-COM-4E090D3A-63(50)
 
 54 56                        999 V2000
    7.6409   -2.6484   25.8720 C      0  0  0         999     1
    8.0183   -2.3650   24.4192 C      0  2  0         999     2
    9.2289   -3.2133   24.0334 C      0  0  0         999     3
    9.5956   -2.9667   22.5717 C      0  0  0         999     4
    8.4209   -3.3402   21.6687 C      0  0  0         999     5
    7.2010   -2.4939   22.0235 C      0  2  0         999     6
    6.1262   -2.8469   21.1806 O      0  0  0           1  1335
    6.1867   -2.0105   20.0462 C      0  0  0         999     8
    6.7973   -0.6916   20.4188 C      0  0  0         999     9
    8.1936   -0.5089   20.3342 C      0  0  0         999    10
    8.7683    0.7293   20.6836 C      0  0  0         999    11
    7.9456    1.7849   21.1187 C      0  0  0         999    12
    6.5470    1.6020   21.2041 C      0  0  0         999    13
    5.7104    2.6733   21.6471 N      0  0  0         999    14
    6.2654    3.8643   21.9927 C      0  0  0         999    15
    5.5640    4.7723   22.3778 O      0  0  0           3  1628
    7.6089    4.0336   21.9052 N      0  0  0         999  1309
    8.1939    5.2911   22.2628 C      0  2  0         999    18
    7.3552    5.9565   23.3515 C      0  0  0         999    19
    9.5853    5.0606   22.7751 C      0  0  0         999    20
   10.4588    4.0288   22.4120 N      0  0  0           1  1822
   11.6264    4.0886   23.0581 N      0  0  0         999    22
   11.5587    5.1827   23.8584 C      0  0  0         999    23
   10.2792    5.8299   23.7117 C      0  0  0         999    24
    5.9724    0.3642   20.8535 C      0  0  0         999    25
    6.8027   -2.7340   23.4784 C      0  0  0         999    26
    6.7823   -2.0511   26.1550 H      0  0  0         999    27
    8.4767   -2.4029   26.5149 H      0  0  0         999    28
    7.3985   -3.6988   25.9823 H      0  0  0         999    29
    8.2592   -1.3151   24.3058 H      0  0  0         999    30
   10.0680   -2.9471   24.6641 H      0  0  0         999    31
    8.9923   -4.2616   24.1732 H      0  0  0         999    32
   10.4554   -3.5710   22.3096 H      0  0  0         999    33
    9.8362   -1.9196   22.4337 H      0  0  0         999    34
    8.6931   -3.1636   20.6354 H      0  0  0         999    35
    8.1828   -4.3880   21.8043 H      0  0  0         999    36
    7.4377   -1.4463   21.8837 H      0  0  0         999    37
    6.7909   -2.4838   19.2817 H      0  0  0         999    38
    5.1850   -1.8481   19.6647 H      0  0  0         999    39
    8.8083   -1.2952   20.0089 H      0  0  0         999    40
    9.8114    0.8653   20.6198 H      0  0  0         999    41
    8.3748    2.7083   21.3802 H      0  0  0         999    42
    4.7467    2.5504   21.7009 H      0  0  0         999    43
    8.1722    3.3030   21.5997 H      0  0  0         999    44
    8.2312    5.9341   21.3916 H      0  0  0         999    45
    6.3495    6.1271   22.9929 H      0  0  0         999    46
    7.3220    5.3139   24.2232 H      0  0  0         999    47
    7.8031    6.9029   23.6201 H      0  0  0         999    48
   10.2397    3.3417   21.7600 H      0  0  0         999    49
   12.3287    5.5128   24.4947 H      0  0  0         999    50
    9.9415    6.6957   24.2043 H      0  0  0         999    51
    4.9291    0.2286   20.9149 H      0  0  0         999    52
    5.9530   -2.1104   23.7277 H      0  0  0         999    53
    6.5411   -3.7760   23.6160 H      0  0  0         999    54
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 26  1  0
  2 30  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  1  0
  6 26  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  8 38  1  0
  8 39  1  0
  9 10  1  0
  9 25  2  0
 10 11  2  0
 10 40  1  0
 11 12  1  0
 11 41  1  0
 12 13  2  0
 12 42  1  0
 13 25  1  0
 13 14  1  0
 14 15  1  0
 14 43  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 44  1  0
 18 19  1  0
 18 20  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 24  2  0
 20 21  1  0
 21 22  1  0
 21 49  1  0
 22 23  2  0
 23 24  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
M  END
>  <Name>  (547)
BAR-COM-4e090d3a-63
 
>  <G-TOT>  (547)
-29.56
 
>  <RESIDUE_1>  (547)
GLY(143)A
 
>  <RESIDUE_2>  (547)
GLU(166)A
 
>  <RESIDUE_3>  (547)
GLN(189)A
 
>  <original SMILES>  (547)
CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1
 
>  <ref_mols>  (547)
x0434_0
 
>  <ref_pdb>  (547)
x1093_0
 
$$$$
JAN-LUN-3e0f9c09-4
  THINK    52020    3D                        JAN-LUN-3E0F9C09-4(1)
 
 40 41                        999 V2000
    7.2720   -2.9508   22.5447 O      0  0  0         999     1
    7.9758   -3.8005   23.0404 C      0  0  0         999     2
    7.4049   -4.9768   23.5645 O      0  0  0           1  1309
    9.4589   -3.5943   23.0900 C      0  0  0         999     4
    9.7758   -2.1061   23.1866 C      0  0  0         999     5
   11.2846   -1.8967   23.2380 C      0  0  0         999     6
   11.5866   -0.4315   23.3327 C      0  0  0         999     7
   12.7463    0.0209   23.9980 C      0  0  0         999     8
   13.0661    1.3306   24.1212 N      0  0  0         999     9
   12.2252    2.2447   23.5787 C      0  0  0         999    10
   11.0483    1.8765   22.8916 C      0  0  0         999    11
   10.1962    2.8811   22.3329 N      0  0  0           1  1822
    9.0672    2.5221   21.6742 C      0  0  0         999    13
    8.3458    3.3704   21.2019 O      0  0  0         999    14
    8.7457    1.2117   21.5451 N      0  0  0         999    15
    7.5534    0.8332   20.8500 C      0  0  0         999    16
    6.7154    1.8212   20.3008 C      0  0  0         999    17
    5.5420    1.4508   19.6173 C      0  0  0         999    18
    5.2057    0.0919   19.4826 C      0  0  0         999    19
    6.0444   -0.8987   20.0324 C      0  0  0         999    20
    5.7089   -2.2593   19.8996 O      0  0  0           1  1335
    7.2183   -0.5283   20.7151 C      0  0  0         999    22
   10.7195    0.5161   22.7602 C      0  0  0         999    23
    6.4557   -4.9111   23.4341 H      0  0  0         999    24
    9.9076   -3.9992   22.1931 H      0  0  0         999    25
    9.8625   -4.1035   23.9541 H      0  0  0         999    26
    9.3722   -1.5970   22.3229 H      0  0  0         999    27
    9.3263   -1.7012   24.0834 H      0  0  0         999    28
   11.7338   -2.2982   22.3404 H      0  0  0         999    29
   11.6906   -2.4046   24.1017 H      0  0  0         999    30
   13.3919   -0.6935   24.4188 H      0  0  0         999    31
   12.4580    3.2649   23.6731 H      0  0  0         999    32
   10.4269    3.8195   22.4267 H      0  0  0         999    33
    9.3244    0.5298   21.9240 H      0  0  0         999    34
    6.9653    2.8366   20.3998 H      0  0  0         999    35
    4.9172    2.1894   19.2066 H      0  0  0         999    36
    4.3305   -0.1842   18.9727 H      0  0  0         999    37
    6.3996   -2.7636   20.3368 H      0  0  0         999    38
    7.8446   -1.2667   21.1234 H      0  0  0         999    39
    9.8513    0.2153   22.2488 H      0  0  0         999    40
  1  2  2  0
  2  4  1  0
  2  3  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 23  2  0
  8  9  2  0
  8 31  1  0
  9 10  1  0
 10 11  2  0
 10 32  1  0
 11 23  1  0
 11 12  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 22  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 22  1  0
 20 21  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END
>  <Name>  (548)
JAN-LUN-3e0f9c09-4
 
>  <G-TOT>  (548)
-29.079
 
>  <RESIDUE_1>  (548)
ASN(142)A
 
>  <RESIDUE_2>  (548)
GLY(143)A
 
>  <RESIDUE_3>  (548)
GLN(189)A
 
>  <original SMILES>  (548)
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
 
>  <ref_mols>  (548)
x0426_0,x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (548)
x1093_0
 
$$$$
JAN-LUN-8953ce76-1
  THINK    52020    3D                        JAN-LUN-8953CE76-1(1)
 
 40 41                        999 V2000
    7.2720   -2.9508   22.5447 O      0  0  0         999     1
    7.9758   -3.8005   23.0404 C      0  0  0         999     2
    7.4049   -4.9768   23.5645 O      0  0  0           1  1309
    9.4589   -3.5943   23.0900 C      0  0  0         999     4
    9.7758   -2.1061   23.1866 C      0  0  0         999     5
   11.2846   -1.8967   23.2380 C      0  0  0         999     6
   11.5866   -0.4315   23.3327 C      0  0  0         999     7
   12.7463    0.0209   23.9980 C      0  0  0         999     8
   13.0661    1.3306   24.1212 N      0  0  0         999     9
   12.2252    2.2447   23.5787 C      0  0  0         999    10
   11.0483    1.8765   22.8916 C      0  0  0         999    11
   10.1962    2.8811   22.3329 N      0  0  0           1  1822
    9.0672    2.5221   21.6742 C      0  0  0         999    13
    8.3458    3.3704   21.2019 O      0  0  0         999    14
    8.7457    1.2117   21.5451 N      0  0  0         999    15
    7.5534    0.8332   20.8500 C      0  0  0         999    16
    6.7154    1.8212   20.3008 C      0  0  0         999    17
    5.5420    1.4508   19.6173 C      0  0  0         999    18
    5.2057    0.0919   19.4826 C      0  0  0         999    19
    6.0444   -0.8987   20.0324 C      0  0  0         999    20
    5.7089   -2.2593   19.8996 O      0  0  0           1  1335
    7.2183   -0.5283   20.7151 C      0  0  0         999    22
   10.7195    0.5161   22.7602 C      0  0  0         999    23
    6.4557   -4.9111   23.4341 H      0  0  0         999    24
    9.9076   -3.9992   22.1931 H      0  0  0         999    25
    9.8625   -4.1035   23.9541 H      0  0  0         999    26
    9.3722   -1.5970   22.3229 H      0  0  0         999    27
    9.3263   -1.7012   24.0834 H      0  0  0         999    28
   11.7338   -2.2982   22.3404 H      0  0  0         999    29
   11.6906   -2.4046   24.1017 H      0  0  0         999    30
   13.3919   -0.6935   24.4188 H      0  0  0         999    31
   12.4580    3.2649   23.6731 H      0  0  0         999    32
   10.4269    3.8195   22.4267 H      0  0  0         999    33
    9.3244    0.5298   21.9240 H      0  0  0         999    34
    6.9653    2.8366   20.3998 H      0  0  0         999    35
    4.9172    2.1894   19.2066 H      0  0  0         999    36
    4.3305   -0.1842   18.9727 H      0  0  0         999    37
    6.3996   -2.7636   20.3368 H      0  0  0         999    38
    7.8446   -1.2667   21.1234 H      0  0  0         999    39
    9.8513    0.2153   22.2488 H      0  0  0         999    40
  1  2  2  0
  2  4  1  0
  2  3  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 23  2  0
  8  9  2  0
  8 31  1  0
  9 10  1  0
 10 11  2  0
 10 32  1  0
 11 23  1  0
 11 12  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 22  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 22  1  0
 20 21  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END
>  <Name>  (549)
JAN-LUN-8953ce76-1
 
>  <G-TOT>  (549)
-29.079
 
>  <RESIDUE_1>  (549)
ASN(142)A
 
>  <RESIDUE_2>  (549)
GLY(143)A
 
>  <RESIDUE_3>  (549)
GLN(189)A
 
>  <original SMILES>  (549)
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
 
>  <ref_mols>  (549)
x0426_0,x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (549)
x1093_0
 
$$$$
JAN-LUN-8953ce76-7
  THINK    52020    3D                        JAN-LUN-8953CE76-7(1)
 
 40 41                        999 V2000
    7.2720   -2.9508   22.5447 O      0  0  0         999     1
    7.9758   -3.8005   23.0404 C      0  0  0         999     2
    7.4049   -4.9768   23.5645 O      0  0  0           1  1309
    9.4589   -3.5943   23.0900 C      0  0  0         999     4
    9.7758   -2.1061   23.1866 C      0  0  0         999     5
   11.2846   -1.8967   23.2380 C      0  0  0         999     6
   11.5866   -0.4315   23.3327 C      0  0  0         999     7
   12.7463    0.0209   23.9980 C      0  0  0         999     8
   13.0661    1.3306   24.1212 N      0  0  0         999     9
   12.2252    2.2447   23.5787 C      0  0  0         999    10
   11.0483    1.8765   22.8916 C      0  0  0         999    11
   10.1962    2.8811   22.3329 N      0  0  0           1  1822
    9.0672    2.5221   21.6742 C      0  0  0         999    13
    8.3458    3.3704   21.2019 O      0  0  0         999    14
    8.7457    1.2117   21.5451 N      0  0  0         999    15
    7.5534    0.8332   20.8500 C      0  0  0         999    16
    6.7154    1.8212   20.3008 C      0  0  0         999    17
    5.5420    1.4508   19.6173 C      0  0  0         999    18
    5.2057    0.0919   19.4826 C      0  0  0         999    19
    6.0444   -0.8987   20.0324 C      0  0  0         999    20
    5.7089   -2.2593   19.8996 O      0  0  0           1  1335
    7.2183   -0.5283   20.7151 C      0  0  0         999    22
   10.7195    0.5161   22.7602 C      0  0  0         999    23
    6.4557   -4.9111   23.4341 H      0  0  0         999    24
    9.9076   -3.9992   22.1931 H      0  0  0         999    25
    9.8625   -4.1035   23.9541 H      0  0  0         999    26
    9.3722   -1.5970   22.3229 H      0  0  0         999    27
    9.3263   -1.7012   24.0834 H      0  0  0         999    28
   11.7338   -2.2982   22.3404 H      0  0  0         999    29
   11.6906   -2.4046   24.1017 H      0  0  0         999    30
   13.3919   -0.6935   24.4188 H      0  0  0         999    31
   12.4580    3.2649   23.6731 H      0  0  0         999    32
   10.4269    3.8195   22.4267 H      0  0  0         999    33
    9.3244    0.5298   21.9240 H      0  0  0         999    34
    6.9653    2.8366   20.3998 H      0  0  0         999    35
    4.9172    2.1894   19.2066 H      0  0  0         999    36
    4.3305   -0.1842   18.9727 H      0  0  0         999    37
    6.3996   -2.7636   20.3368 H      0  0  0         999    38
    7.8446   -1.2667   21.1234 H      0  0  0         999    39
    9.8513    0.2153   22.2488 H      0  0  0         999    40
  1  2  2  0
  2  4  1  0
  2  3  1  0
  3 24  1  0
  4  5  1  0
  4 25  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 23  2  0
  8  9  2  0
  8 31  1  0
  9 10  1  0
 10 11  2  0
 10 32  1  0
 11 23  1  0
 11 12  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 16 22  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 22  1  0
 20 21  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END
>  <Name>  (550)
JAN-LUN-8953ce76-7
 
>  <G-TOT>  (550)
-29.079
 
>  <RESIDUE_1>  (550)
ASN(142)A
 
>  <RESIDUE_2>  (550)
GLY(143)A
 
>  <RESIDUE_3>  (550)
GLN(189)A
 
>  <original SMILES>  (550)
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
 
>  <ref_mols>  (550)
x0426_0,x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (550)
x1093_0
 
$$$$
ISA-SCH-8e98219b-2
  THINK    52020    3D                        ISA-SCH-8E98219B-2(3)
 
 41 42                        999 V2000
    7.7744    2.2082   24.3899 C      0  0  0         999     1
    7.0493    1.0012   24.8983 C      0  0  0         999     2
    6.8608    0.8644   26.0836 O      0  0  0           1  1823
    6.6045    0.0623   24.0284 N      0  0  0         999     4
    6.8118    0.1826   22.5778 C      0  0  0         999     5
    7.4287   -1.1014   21.9821 C      0  0  0         999     6
    6.7184   -2.2937   22.4610 N      0  0  0         999  1621
    7.3987   -3.4744   21.9651 C      0  0  0         999     8
    6.7210   -4.6523   22.4103 N      0  0  0           1  1309
    6.7537   -5.7709   21.6463 C      0  0  0         999    10
    7.3792   -5.7705   20.5641 N      0  0  0           1   312
    6.1084   -6.8899   22.0555 N      0  0  0         999    12
    5.3901   -6.8892   23.2920 C      0  0  0         999    13
    5.3541   -5.7274   24.0832 C      0  0  0         999    14
    4.6485   -5.7256   25.3005 C      0  0  0         999    15
    3.9785   -6.8856   25.7275 C      0  0  0         999    16
    3.2866   -6.8834   26.9215 F      0  0  0         999    17
    4.0140   -8.0491   24.9361 C      0  0  0         999    18
    4.7187   -8.0507   23.7183 C      0  0  0         999    19
    6.5714   -2.4081   23.9168 C      0  0  0         999    20
    5.8850   -1.1391   24.4778 C      0  0  0         999    21
    7.8492    2.1606   23.3135 H      0  0  0         999    22
    7.2318    3.0981   24.6727 H      0  0  0         999    23
    8.7653    2.2396   24.8183 H      0  0  0         999    24
    7.4682    1.0172   22.3804 H      0  0  0         999    25
    5.8596    0.3663   22.1025 H      0  0  0         999    26
    7.3688   -1.0592   20.9045 H      0  0  0         999    27
    8.4657   -1.1652   22.2766 H      0  0  0         999    28
    7.4099   -3.4541   20.8853 H      0  0  0         999    29
    8.4138   -3.4842   22.3337 H      0  0  0         999    30
    6.2412   -4.6505   23.2533 H      0  0  0         999    31
    7.4027   -6.5713   20.0172 H      0  0  0         999    32
    6.1337   -7.6913   21.5098 H      0  0  0         999    33
    5.8541   -4.8606   23.7653 H      0  0  0         999    34
    4.6224   -4.8574   25.8904 H      0  0  0         999    35
    3.5145   -8.9161   25.2546 H      0  0  0         999    36
    4.7438   -8.9183   23.1274 H      0  0  0         999    37
    5.9689   -3.2737   24.1491 H      0  0  0         999    38
    7.5464   -2.5180   24.3683 H      0  0  0         999    39
    5.8900   -1.1767   25.5571 H      0  0  0         999    40
    4.8649   -1.0983   24.1256 H      0  0  0         999    41
  1  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  5 25  1  0
  5 26  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 20  1  0
  8  9  1  0
  8 29  1  0
  8 30  1  0
  9 10  1  0
  9 31  1  0
 10 11  2  0
 10 12  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 18  2  0
 16 17  1  0
 18 19  1  0
 18 36  1  0
 19 37  1  0
 20 21  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
M  END
>  <Name>  (551)
ISA-SCH-8e98219b-2
 
>  <G-TOT>  (551)
-28.097
 
>  <RESIDUE_1>  (551)
HIS(41)A
 
>  <RESIDUE_2>  (551)
ASN(142)A
 
>  <RESIDUE_3>  (551)
GLN(189)A
 
>  <original SMILES>  (551)
CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1
 
>  <ref_mols>  (551)
x0434_0
 
>  <ref_pdb>  (551)
x1093_0
 
$$$$
CHR-SOS-6c45c019-7
  THINK    52020    3D                        CHR-SOS-6C45C019-7(4)
 
 41 43                        999 V2000
    6.7319    1.0937   21.1612 C      0  0  0         999     1
    6.5951    0.6534   19.7369 C      0  0  0         999     2
    5.3381    0.6156   19.1082 C      0  0  0         999     3
    5.2620    0.2057   17.7615 C      0  0  0         999     4
    6.3446   -0.1631   17.0388 N      0  0  0           1  1344
    7.5545   -0.1370   17.6473 C      0  0  0         999     6
    7.7184    0.2657   18.9886 C      0  0  0         999     7
    9.0191    0.2793   19.5826 N      0  0  0         999     8
    9.1706    0.6633   20.8732 C      0  0  0         999     9
    8.2060    0.9881   21.5239 O      0  0  0           1  1621
   10.4039    0.6828   21.4340 N      0  0  0         999    11
   10.5645    1.0942   22.7941 C      0  0  0         999    12
    9.3824    0.8137   23.6688 C      0  0  0         999    13
    8.4254    0.5867   24.3769 C      0  0  0         999    14
    7.2433    0.3062   25.2516 C      0  0  0         999    15
    7.0710    1.0474   26.3723 N      0  0  0           1  1823
    5.9927    0.7868   27.1466 C      0  0  0         999    17
    5.0501   -0.2163   26.8421 C      0  0  0         999    18
    5.2344   -0.9932   25.6849 C      0  0  0         999    19
    6.3509   -0.7196   24.8781 C      0  0  0         999    20
   11.9163    0.5886   23.3621 C      0  0  0         999    21
   12.4296    2.0483   23.4342 C      0  0  0         999    22
   11.0820    2.5524   22.8658 C      0  0  0         999    23
    7.7704    1.0523   21.4548 H      0  0  0         999    24
    6.1532    0.4393   21.7961 H      0  0  0         999    25
    6.3693    2.1061   21.2616 H      0  0  0         999    26
    4.4705    0.8881   19.6330 H      0  0  0         999    27
    4.3204    0.1857   17.2973 H      0  0  0         999    28
    8.4020   -0.4275   17.0998 H      0  0  0         999    29
    9.7931    0.0137   19.0617 H      0  0  0         999    30
   11.1779    0.4177   20.9129 H      0  0  0         999    31
    5.8511    1.3588   28.0157 H      0  0  0         999    32
    4.2240   -0.3805   27.4691 H      0  0  0         999    33
    4.5578   -1.7551   25.4315 H      0  0  0         999    34
    6.5198   -1.2748   24.0031 H      0  0  0         999    35
   11.7842    0.1822   24.3540 H      0  0  0         999    36
   12.4729   -0.0475   22.6898 H      0  0  0         999    37
   13.2261    2.2071   22.7223 H      0  0  0         999    38
   12.6494    2.3946   24.4334 H      0  0  0         999    39
   10.5395    3.1123   23.6132 H      0  0  0         999    40
   11.1589    3.0456   21.9081 H      0  0  0         999    41
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 21  1  0
 12 23  1  0
 13 14  3  0
 14 15  1  0
 15 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 19 20  2  0
 19 34  1  0
 20 35  1  0
 21 22  1  0
 21 36  1  0
 21 37  1  0
 22 23  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
M  END
>  <Name>  (552)
CHR-SOS-6c45c019-7
 
>  <G-TOT>  (552)
-27.899
 
>  <RESIDUE_1>  (552)
SER(144)A
 
>  <RESIDUE_2>  (552)
GLU(166)A
 
>  <RESIDUE_3>  (552)
GLN(189)A
 
>  <original SMILES>  (552)
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1
 
>  <ref_mols>  (552)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (552)
x1093_0
 
$$$$
TRY-UNI-9f475305-7
  THINK    52020    3D                        TRY-UNI-9F475305-7(1)
 
 42 44                        999 V2000
    3.9192   -0.6124   26.4119 C      0  0  0         999     1
    4.9025   -0.2453   25.3445 C      0  0  0         999     2
    6.2410   -0.5472   25.3507 O      0  0  0           1  1823
    6.8173   -0.0866   24.2792 N      0  0  0         999     4
    5.8948    0.5392   23.5154 C      0  0  0         999     5
    4.6131    0.4573   24.1846 C      0  0  0         999     6
    6.1540    1.2045   22.1998 C      0  0  0         999     7
    7.2360    0.5390   21.5431 N      0  0  0         999     8
    7.4383   -0.7819   21.7643 C      0  0  0         999     9
    6.7078   -1.3883   22.5117 O      0  0  0           1  1335
    8.5673   -1.4912   21.0837 C      0  0  0         999    11
    9.7951   -1.4193   21.9365 C      0  0  0         999    12
    9.6758   -1.3554   23.3362 C      0  0  0         999    13
   10.8296   -1.2870   24.1386 C      0  0  0         999    14
   12.1029   -1.2826   23.5428 C      0  0  0         999    15
   12.2231   -1.3468   22.1417 C      0  0  0         999    16
   13.8373   -1.3396   21.3844 Cl     0  0  0         999    17
   11.0698   -1.4160   21.3391 C      0  0  0         999    18
    8.0520    1.2243   20.7064 C      0  0  0         999    19
    8.9642    0.6575   20.1536 O      0  0  0           1  1621
    7.8444    2.5453   20.4892 N      0  0  0         999    21
    6.7639    3.2164   21.1433 C      0  0  0         999    22
    7.0857    4.6870   21.3931 C      0  0  0         999    23
    7.1583    3.6849   22.5412 C      0  0  0         999    24
    4.4303   -1.1553   27.1923 H      0  0  0         999    25
    3.4843    0.2863   26.8244 H      0  0  0         999    26
    3.1407   -1.2305   25.9897 H      0  0  0         999    27
    3.6874    0.8383   23.8671 H      0  0  0         999    28
    5.2684    1.1429   21.5851 H      0  0  0         999    29
    6.4112    2.2409   22.3621 H      0  0  0         999    30
    8.2986   -2.5259   20.9283 H      0  0  0         999    31
    8.7632   -1.0238   20.1301 H      0  0  0         999    32
    8.7255   -1.3586   23.7821 H      0  0  0         999    33
   10.7390   -1.2392   25.1840 H      0  0  0         999    34
   12.9633   -1.2315   24.1423 H      0  0  0         999    35
   11.1597   -1.4653   20.2939 H      0  0  0         999    36
    8.4284    3.0361   19.8901 H      0  0  0         999    37
    5.7460    2.9154   20.9446 H      0  0  0         999    38
    8.0691    4.9461   21.0290 H      0  0  0         999    39
    6.2945    5.4211   21.3703 H      0  0  0         999    40
    8.1794    3.4218   22.7753 H      0  0  0         999    41
    6.4179    3.7133   23.3268 H      0  0  0         999    42
  1  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  6 28  1  0
  7  8  1  0
  7 29  1  0
  7 30  1  0
  8  9  1  0
  8 19  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 18  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 18  1  0
 16 17  1  0
 18 36  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 37  1  0
 22 23  1  0
 22 24  1  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
>  <Name>  (553)
TRY-UNI-9f475305-7
 
>  <G-TOT>  (553)
-27.509
 
>  <RESIDUE_1>  (553)
GLY(143)A
 
>  <RESIDUE_2>  (553)
GLU(166)A
 
>  <RESIDUE_3>  (553)
GLN(189)A
 
>  <original SMILES>  (553)
Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1
 
>  <ref_mols>  (553)
x0104_0,x0161_0
 
>  <ref_pdb>  (553)
x1093_0
 
$$$$
JOR-UNI-61e7b1d5-22
  THINK    52020    3D                        JOR-UNI-61E7B1D5-22(3)
 
 49 51                        999 V2000
    7.4939   -1.7401   28.6097 C      0  0  0         999     1
    6.9687   -1.1814   27.2939 C      0  2  0         999     2
    6.2351    0.1447   27.5661 C      0  0  0         999     3
    5.9664    0.9865   26.3025 C      0  0  0         999     4
    7.1695    1.1020   25.4675 N      0  0  0           1  1823
    6.8376    1.8487   24.2697 C      0  0  0         999     6
    7.9928    1.9747   23.4363 N      0  0  0         999     7
    8.8205    3.0354   23.5974 C      0  0  0         999     8
    8.5807    3.8658   24.4413 O      0  0  0         999     9
    9.9170    3.1646   22.8120 N      0  0  0           1  1624
   10.7757    4.2980   22.9637 C      0  0  0         999    11
   11.9242    4.4269   22.1659 C      0  0  0         999    12
   12.7387    5.5565   22.3593 C      0  0  0         999    13
   12.3636    6.5090   23.3286 C      0  0  0         999    14
   11.2547    6.3875   24.0939 N      0  0  0         999    15
   10.4753    5.2941   23.9153 C      0  0  0         999    16
    8.2726    0.9880   22.4397 C      0  0  0         999    17
    9.4078    1.1188   21.6206 C      0  0  0         999    18
    9.6837    0.1492   20.6390 C      0  0  0         999    19
    8.8247   -0.9517   20.4758 C      0  0  0         999    20
    7.6879   -1.0835   21.2955 C      0  0  0         999    21
    6.7718   -2.2547   21.1221 C      0  0  0         999    22
    6.0069   -3.2327   20.9773 N      0  0  0           1  1335
    7.4125   -0.1145   22.2778 C      0  0  0         999    24
    7.8030   -0.1628   25.0767 C      0  0  0         999    25
    8.1397   -1.0241   26.3106 C      0  0  0         999    26
    8.0118   -2.6716   28.4350 H      0  0  0         999    27
    6.6662   -1.9112   29.2820 H      0  0  0         999    28
    8.1752   -1.0296   29.0540 H      0  0  0         999    29
    6.2632   -1.8857   26.8785 H      0  0  0         999    30
    5.2951   -0.0672   28.0539 H      0  0  0         999    31
    6.8401    0.7325   28.2406 H      0  0  0         999    32
    5.6402    1.9736   26.5952 H      0  0  0         999    33
    5.1838    0.5148   25.7268 H      0  0  0         999    34
    6.4867    2.8319   24.5463 H      0  0  0         999    35
    6.0602    1.3302   23.7283 H      0  0  0         999    36
   10.1196    2.4882   22.1468 H      0  0  0         999    37
   12.1673    3.7016   21.4466 H      0  0  0         999    38
   13.6118    5.6885   21.7912 H      0  0  0         999    39
   12.9740    7.3527   23.4630 H      0  0  0         999    40
    9.6154    5.1842   24.5077 H      0  0  0         999    41
   10.0501    1.9405   21.7414 H      0  0  0         999    42
   10.5318    0.2480   20.0278 H      0  0  0         999    43
    9.0309   -1.6751   19.7432 H      0  0  0         999    44
    6.5653   -0.2137   22.8901 H      0  0  0         999    45
    8.7107    0.0473   24.5305 H      0  0  0         999    46
    7.1272   -0.7121   24.4380 H      0  0  0         999    47
    8.4569   -2.0025   25.9812 H      0  0  0         999    48
    8.9621   -0.5594   26.8342 H      0  0  0         999    49
  1  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2  3  1  0
  2 26  1  0
  2 30  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 25  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  1  0
  7 17  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 37  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 16 41  1  0
 17 18  1  0
 17 24  2  0
 18 19  2  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 20 21  2  0
 20 44  1  0
 21 22  1  0
 21 24  1  0
 22 23  3  0
 24 45  1  0
 25 26  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
>  <Name>  (554)
JOR-UNI-61e7b1d5-22
 
>  <G-TOT>  (554)
-27.421
 
>  <RESIDUE_1>  (554)
GLY(143)A
 
>  <RESIDUE_2>  (554)
GLU(166)A
 
>  <RESIDUE_3>  (554)
GLN(189)A
 
>  <original SMILES>  (554)
CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1
 
>  <ref_mols>  (554)
x0305_0,x0434_0
 
>  <ref_pdb>  (554)
x1093_0
 
$$$$
DAR-DIA-03336633-15
  THINK    52020    3D                        DAR-DIA-03336633-15(1)
 
 36 37                        999 V2000
    6.2405   -0.2229   16.9161 N      0  0  0           1  1344
    5.0733    0.1211   17.7047 C      0  0  0         999     2
    5.1217   -0.5968   19.0471 C      0  0  0         999     3
    6.3528   -0.1848   19.7924 C      0  0  0         999     4
    6.9140    1.0920   19.6142 C      0  0  0         999     5
    8.0669    1.4379   20.3481 C      0  0  0         999     6
    8.6706    0.5949   21.2171 N      0  0  0           1  1621
    8.1365   -0.6391   21.3810 C      0  0  0         999     8
    6.9822   -1.0620   20.6905 C      0  0  0         999     9
    6.4315   -2.4361   20.9131 C      0  0  0         999    10
    6.7402   -2.8820   22.3084 C      0  0  0         999    11
    6.8328   -2.0602   23.1890 O      0  0  0         999    12
    6.9145   -4.1976   22.5817 N      0  0  0           1  1309
    7.2092   -4.6177   23.9164 C      0  0  0         999    14
    7.3114   -3.6660   24.9463 C      0  0  0         999    15
    7.6023   -4.0778   26.2598 C      0  0  0         999    16
    7.7912   -5.4417   26.5444 C      0  0  0         999    17
    7.6890   -6.3953   25.5140 C      0  0  0         999    18
    7.3971   -5.9834   24.2006 C      0  0  0         999    19
    6.2087    0.2484   16.0347 H      0  0  0         999    20
    6.2580   -1.2111   16.7633 H      0  0  0         999    21
    4.1815   -0.1749   17.1723 H      0  0  0         999    22
    5.0545    1.1882   17.8697 H      0  0  0         999    23
    4.2479   -0.3353   19.6255 H      0  0  0         999    24
    5.1396   -1.6642   18.8842 H      0  0  0         999    25
    6.4815    1.7764   18.9457 H      0  0  0         999    26
    8.4766    2.3954   20.2139 H      0  0  0         999    27
    8.5994   -1.3057   22.0474 H      0  0  0         999    28
    5.3611   -2.4211   20.7700 H      0  0  0         999    29
    6.8791   -3.1217   20.2089 H      0  0  0         999    30
    6.8394   -4.8545   21.8719 H      0  0  0         999    31
    7.1705   -2.6472   24.7350 H      0  0  0         999    32
    7.6784   -3.3662   27.0281 H      0  0  0         999    33
    8.0082   -5.7487   27.5248 H      0  0  0         999    34
    7.8306   -7.4139   25.7255 H      0  0  0         999    35
    7.3195   -6.6950   23.4324 H      0  0  0         999    36
  1  2  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  2 22  1  0
  2 23  1  0
  3  4  1  0
  3 24  1  0
  3 25  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 26  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  2  0
  8 28  1  0
  9 10  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 31  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 18 35  1  0
 19 36  1  0
M  END
>  <Name>  (555)
DAR-DIA-03336633-15
 
>  <G-TOT>  (555)
-27.19
 
>  <RESIDUE_1>  (555)
ASN(142)A
 
>  <RESIDUE_2>  (555)
SER(144)A
 
>  <RESIDUE_3>  (555)
GLU(166)A
 
>  <original SMILES>  (555)
NCCc1ccncc1CC(=O)Nc1ccccc1
 
>  <ref_mols>  (555)
x0434_0,x0540_0,x0678_0,x1093_0
 
>  <ref_pdb>  (555)
x1093_0
 
$$$$
JAN-GHE-4287bd1a-7
  THINK    52020    3D                        JAN-GHE-4287BD1A-7(11)
 
 40 42                        999 V2000
    5.6438   -0.2568   23.2871 C      0  0  0         999     1
    6.5217   -0.6681   24.4277 C      0  0  0         999     2
    6.8677    0.1179   25.4588 N      0  0  0           1  1823
    7.6864   -0.6400   26.2928 C      0  0  0         999     4
    7.8494   -1.9204   25.7659 C      0  0  0         999     5
    7.1047   -1.9276   24.5798 N      0  0  0         999     6
    6.9656   -3.0317   23.6818 C      0  0  0         999     7
    6.7593   -2.5111   22.2935 C      0  0  0         999     8
    6.1056   -3.1556   21.5083 O      0  0  0           1  1335
    7.3014   -1.3266   21.9207 N      0  0  0         999    10
    7.0970   -0.8326   20.5943 C      0  0  0         999    11
    6.3273   -1.5726   19.6796 C      0  0  0         999    12
    6.1263   -1.0882   18.3740 C      0  0  0         999    13
    6.6949    0.1365   17.9822 C      0  0  0         999    14
    7.4658    0.8780   18.8973 C      0  0  0         999    15
    7.6660    0.3941   20.2032 C      0  0  0         999    16
    8.0778   -0.5704   22.8535 C      0  2  0         999    17
    9.5300   -0.9774   22.7586 C      0  0  0         999    18
   10.3198    0.0477   22.3772 C      0  0  0         999    19
    9.5344    1.3206   22.1490 S      0  0  0         999    20
    9.6481    1.7108   20.7779 O      0  0  0           1  1621
    9.9811    2.3636   23.0193 O      0  0  0         999    22
    8.0632    0.9300   22.4548 C      0  0  0         999    23
    5.5351   -1.0872   22.6052 H      0  0  0         999    24
    4.6727    0.0270   23.6653 H      0  0  0         999    25
    6.0898    0.5801   22.7703 H      0  0  0         999    26
    8.1174   -0.2973   27.1868 H      0  0  0         999    27
    8.4103   -2.7100   26.1714 H      0  0  0         999    28
    7.8619   -3.6335   23.7105 H      0  0  0         999    29
    6.1165   -3.6319   23.9739 H      0  0  0         999    30
    5.9021   -2.4873   19.9711 H      0  0  0         999    31
    5.5512   -1.6417   17.6918 H      0  0  0         999    32
    6.5447    0.4976   17.0078 H      0  0  0         999    33
    7.8915    1.7924   18.6053 H      0  0  0         999    34
    8.2398    0.9481   20.8861 H      0  0  0         999    35
    7.7067   -0.7039   23.8590 H      0  0  0         999    36
    9.8830   -1.9445   22.9653 H      0  0  0         999    37
   11.3596   -0.0289   22.2531 H      0  0  0         999    38
    7.6946    1.5214   23.2799 H      0  0  0         999    39
    7.4462    1.0798   21.5811 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  7  8  1  0
  7 29  1  0
  7 30  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 35  1  0
 17 18  1  0
 17 23  1  0
 17 36  1  0
 18 19  2  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 20 23  1  0
 20 21  2  0
 20 22  2  0
 23 39  1  0
 23 40  1  0
M  END
>  <Name>  (556)
JAN-GHE-4287bd1a-7
 
>  <G-TOT>  (556)
-27.163
 
>  <RESIDUE_1>  (556)
GLY(143)A
 
>  <RESIDUE_2>  (556)
GLU(166)A
 
>  <RESIDUE_3>  (556)
GLN(189)A
 
>  <original SMILES>  (556)
Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
 
>  <ref_mols>  (556)
x0072_0
 
>  <ref_pdb>  (556)
x1093_0
 
$$$$
LON-WEI-b8d98729-4
  THINK    52020    3D                        LON-WEI-B8D98729-4(9)
 
 43 44                        999 V2000
    7.7524   -3.1389   21.8447 C      0  0  0         999     1
    6.5272   -2.7252   21.0892 C      0  0  0         999     2
    5.6958   -3.5488   20.7888 O      0  0  0           1  1335
    6.3520   -1.4271   20.7425 N      0  0  0         999     4
    5.1659   -0.9703   20.0037 C      0  0  0         999     5
    4.4969    0.2394   20.6913 C      0  0  0         999     6
    5.4951    1.2547   21.0505 N      0  0  0         999     7
    4.8385    2.3162   21.7887 C      0  0  0         999     8
    5.8346    3.3682   22.1670 C      0  0  0         999     9
    6.9866    3.0571   22.3569 O      0  0  0         999  1823
    5.4464    4.6602   22.2952 N      0  0  0           3  1628
    6.4019    5.6612   22.6568 C      0  0  0         999    12
    6.0021    7.0040   22.7768 C      0  0  0         999    13
    6.9411    7.9902   23.1317 C      0  0  0         999    14
    8.2808    7.6339   23.3670 C      0  0  0         999    15
    8.6822    6.2895   23.2471 C      0  0  0         999    16
   10.4113    5.8281   23.5493 S      0  0  0         999    17
   10.7870    4.5163   22.6340 N      0  0  0           1  1822
   10.5732    5.4967   24.9312 O      0  0  0         999    19
   11.2706    6.9195   23.2085 O      0  0  0         999   312
    7.7429    5.3034   22.8933 C      0  0  0         999    21
    6.6427    0.7751   21.8300 C      0  0  0         999    22
    7.3371   -0.3893   21.0830 C      0  0  0         999    23
    8.3775   -2.2763   22.0237 H      0  0  0         999    24
    7.4607   -3.5731   22.7899 H      0  0  0         999    25
    8.3017   -3.8683   21.2675 H      0  0  0         999    26
    4.4541   -1.7803   19.9378 H      0  0  0         999    27
    5.4638   -0.6846   19.0055 H      0  0  0         999    28
    3.7706    0.6743   20.0210 H      0  0  0         999    29
    3.9950   -0.0958   21.5876 H      0  0  0         999    30
    4.0682    2.7573   21.1732 H      0  0  0         999    31
    4.3922    1.9071   22.6833 H      0  0  0         999    32
    4.5206    4.9063   22.1421 H      0  0  0         999    33
    5.0018    7.2716   22.6017 H      0  0  0         999    34
    6.6411    8.9927   23.2210 H      0  0  0         999    35
    8.9815    8.3699   23.6317 H      0  0  0         999    36
   11.7383    4.2511   22.7904 H      0  0  0         999    37
   10.1857    3.7562   22.8813 H      0  0  0         999    38
    8.0421    4.3007   22.8051 H      0  0  0         999    39
    7.3461    1.5835   21.9667 H      0  0  0         999    40
    6.3015    0.4295   22.7953 H      0  0  0         999    41
    8.1023   -0.8148   21.7153 H      0  0  0         999    42
    7.7895   -0.0137   20.1765 H      0  0  0         999    43
  1  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 13 34  1  0
 14 15  1  0
 14 35  1  0
 15 16  2  0
 15 36  1  0
 16 21  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END
>  <Name>  (557)
LON-WEI-b8d98729-4
 
>  <G-TOT>  (557)
-27.116
 
>  <RESIDUE_1>  (557)
GLY(143)A
 
>  <RESIDUE_2>  (557)
GLU(166)A
 
>  <RESIDUE_3>  (557)
GLN(189)A
 
>  <original SMILES>  (557)
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
 
>  <ref_mols>  (557)
x0072_0
 
>  <ref_pdb>  (557)
x1093_0
 
$$$$
BAR-COM-4e090d3a-58
  THINK    52020    3D                        BAR-COM-4E090D3A-58(34)
 
 40 42                        999 V2000
    4.5433   -2.4875   19.1981 O      0  0  0           1  1339
    5.3991   -2.7011   20.0234 C      0  0  0         999     2
    5.9620   -1.6698   20.6983 N      0  0  0         999     3
    5.5404   -0.3323   20.4184 C      0  0  0         999     4
    6.6843    0.6046   20.6531 C      0  0  0         999     5
    6.5285    2.2020   21.1375 S      0  0  0         999     6
    8.2020    2.4040   21.1310 C      0  0  0         999     7
    8.8957    1.3314   20.7821 N      0  0  0           1  1621
    8.0138    0.2757   20.5013 C      0  0  0         999     9
    5.7964   -3.9722   20.2742 N      0  0  0           1  1309
    6.8216   -4.2236   21.2388 C      0  0  0         999    11
    7.2325   -5.5426   21.5002 C      0  0  0         999    12
    8.2405   -5.7915   22.4499 C      0  0  0         999    13
    8.8383   -4.7214   23.1388 C      0  0  0         999    14
    8.4275   -3.4005   22.8778 C      0  0  0         999    15
    9.0341   -2.3116   23.5786 N      0  0  0         999    16
   10.1267   -2.4405   24.6320 C      0  0  0         999    17
    9.6560   -1.8336   25.9473 C      0  0  0         999    18
    9.3287   -0.3589   25.7527 O      0  0  0         999  1823
    8.2258   -0.2029   24.7139 C      0  0  0         999    20
    8.6777   -0.7887   23.3826 C      0  0  0         999    21
    7.4203   -3.1517   21.9273 C      0  0  0         999    22
    6.6456   -1.8373   21.3659 H      0  0  0         999    23
    4.7214   -0.0697   21.0715 H      0  0  0         999    24
    5.2199   -0.2615   19.3896 H      0  0  0         999    25
    8.6607    3.3137   21.3851 H      0  0  0         999    26
    8.3378   -0.6776   20.2029 H      0  0  0         999    27
    5.3855   -4.7113   19.7993 H      0  0  0         999    28
    6.7868   -6.3426   20.9864 H      0  0  0         999    29
    8.5463   -6.7769   22.6441 H      0  0  0         999    30
    9.5904   -4.9075   23.8475 H      0  0  0         999    31
   10.3580   -3.4847   24.7821 H      0  0  0         999    32
   11.0121   -1.9223   24.2949 H      0  0  0         999    33
   10.4368   -1.9324   26.6869 H      0  0  0         999    34
    8.7731   -2.3547   26.2866 H      0  0  0         999    35
    8.0003    0.8455   24.5857 H      0  0  0         999    36
    7.3403   -0.7212   25.0511 H      0  0  0         999    37
    7.8800   -0.6966   22.6603 H      0  0  0         999    38
    9.5485   -0.2559   23.0298 H      0  0  0         999    39
    7.1151   -2.1662   21.7317 H      0  0  0         999    40
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 24  1  0
  4 25  1  0
  5  9  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 11 22  2  0
 12 13  2  0
 12 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 14 31  1  0
 15 22  1  0
 15 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 40  1  0
M  END
>  <Name>  (558)
BAR-COM-4e090d3a-58
 
>  <G-TOT>  (558)
-26.854
 
>  <RESIDUE_1>  (558)
ASN(142)A
 
>  <RESIDUE_2>  (558)
SER(144)A
 
>  <RESIDUE_3>  (558)
GLU(166)A
 
>  <original SMILES>  (558)
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1
 
>  <ref_mols>  (558)
x0434_0
 
>  <ref_pdb>  (558)
x1093_0
 
$$$$
NAU-LAT-81109c57-6
  THINK    52020    3D                        NAU-LAT-81109C57-6(29)
 
 50 52                        999 V2000
    5.7999   -4.8204   20.1145 C      0  0  0         999     1
    6.7057   -5.5364   21.0674 C      0  0  0         999     2
    7.5481   -6.2935   20.6467 O      0  0  0           1   312
    6.5809   -5.3352   22.4017 N      0  0  0         999   312
    7.4519   -6.0240   23.3030 C      0  0  0         999     5
    8.7026   -5.1919   23.5565 C      0  0  0         999     6
    8.3025   -3.8733   24.1402 C      0  0  0         999     7
    8.1270   -3.5954   25.4959 C      0  0  0         999     8
    7.7511   -2.2534   25.6000 N      0  0  0         999   331
    7.6952   -1.6799   24.3260 C      0  0  0         999    10
    7.3807   -0.3831   23.8815 C      0  0  0         999    11
    7.0208    0.6804   24.8717 C      0  0  0         999    12
    7.0064    0.4263   26.0532 O      0  0  0           1  1823
    6.7100    1.9281   24.4432 N      0  0  0         999    14
    6.7167    2.2872   23.0169 C      0  0  0         999    15
    5.4003    2.9767   22.5966 C      0  0  0         999    16
    5.0337    4.0304   23.5517 N      0  0  0         999    17
    4.7553    5.2965   23.1556 C      0  0  0         999    18
    4.8146    5.5903   21.9846 O      0  0  0           3  1628
    4.3745    6.3311   24.1692 C      0  0  0         999    20
    3.2836    7.5290   23.4237 Cl     0  0  0         999    21
    4.9881    3.6268   24.9626 C      0  0  0         999    22
    6.3447    3.0052   25.3761 C      0  0  0         999    23
    7.4044   -0.0847   22.5060 C      0  0  0         999    24
    7.7421   -1.0825   21.5742 C      0  0  0         999    25
    7.7652   -0.7894   20.2250 F      0  0  0         999    26
    8.0571   -2.3807   22.0186 C      0  0  0         999    27
    8.0345   -2.6789   23.3942 C      0  0  0         999    28
    5.1163   -4.1911   20.6661 H      0  0  0         999    29
    6.3909   -4.2100   19.4478 H      0  0  0         999    30
    5.2391   -5.5429   19.5393 H      0  0  0         999    31
    5.9061   -4.7279   22.7431 H      0  0  0         999    32
    6.9387   -6.1931   24.2381 H      0  0  0         999    33
    7.7349   -6.9735   22.8722 H      0  0  0         999    34
    9.2219   -5.0294   22.6231 H      0  0  0         999    35
    9.3509   -5.7120   24.2461 H      0  0  0         999    36
    8.2538   -4.2695   26.2910 H      0  0  0         999    37
    7.5581   -1.7907   26.4303 H      0  0  0         999    38
    6.8547    1.3936   22.4255 H      0  0  0         999    39
    7.5403    2.9609   22.8299 H      0  0  0         999    40
    5.5228    3.4114   21.6153 H      0  0  0         999    41
    4.6101    2.2407   22.5613 H      0  0  0         999    42
    3.8707    5.8533   24.9975 H      0  0  0         999    43
    5.2645    6.8283   24.5280 H      0  0  0         999    44
    4.7890    4.4929   25.5771 H      0  0  0         999    45
    4.2019    2.8989   25.1025 H      0  0  0         999    46
    6.2645    2.6021   26.3753 H      0  0  0         999    47
    7.1094    3.7685   25.3588 H      0  0  0         999    48
    7.1690    0.8840   22.1745 H      0  0  0         999    49
    8.3090   -3.1269   21.3237 H      0  0  0         999    50
  1  2  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  5 34  1  0
  6  7  1  0
  6 35  1  0
  6 36  1  0
  7  8  2  0
  7 28  1  0
  8  9  1  0
  8 37  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 10 28  2  0
 11 12  1  0
 11 24  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 15 39  1  0
 15 40  1  0
 16 17  1  0
 16 41  1  0
 16 42  1  0
 17 18  1  0
 17 22  1  0
 18 20  1  0
 18 19  2  0
 20 21  1  0
 20 43  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 27  2  0
 25 26  1  0
 27 28  1  0
 27 50  1  0
M  END
>  <Name>  (559)
NAU-LAT-81109c57-6
 
>  <G-TOT>  (559)
-26.547
 
>  <RESIDUE_1>  (559)
HIS(41)A
 
>  <RESIDUE_2>  (559)
GLU(166)A
 
>  <RESIDUE_3>  (559)
GLN(189)A
 
>  <original SMILES>  (559)
CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12
 
>  <ref_mols>  (559)
x0104_0
 
>  <ref_pdb>  (559)
x1093_0
 
$$$$
ZAC-WAB-86e8bacf-1
  THINK    52020    3D                        ZAC-WAB-86E8BACF-1(52)
 
 56 58                        999 V2000
    8.5819   -2.6794   21.7230 C      0  0  0         999     1
    6.7685   -2.6366   21.8901 S      0  0  0         999     2
    6.1821   -3.4166   20.8384 O      0  0  0           1  1335
    6.3869   -3.1764   23.1637 O      0  0  0         999  1628
    6.2352   -1.0832   21.7677 N      0  0  0         999     5
    6.6108   -0.5289   20.4768 C      0  0  0         999     6
    6.1273    0.9159   20.3696 C      0  0  0         999     7
    6.7637    1.7606   21.4726 C      0  1  0         999     8
    8.2583    1.7384   21.3246 C      0  0  0         999     9
    8.8079    0.7700   20.8476 O      0  0  0           1  1621
    9.0644    2.9245   21.7702 C      0  0  0         999    11
   10.4525    2.4725   22.2200 C      0  0  0         999    12
   11.2385    3.6728   22.6610 C      0  0  0         999    13
   12.6265    3.8235   22.5771 C      0  0  0         999    14
   12.9407    5.0859   23.1007 N      0  0  0           3  1822
   11.7648    5.7355   23.5060 C      0  0  0         999    16
   11.6086    6.9641   24.0608 N      0  0  0         999    17
   10.3488    7.3654   24.3777 C      0  0  0         999    18
    9.2120    6.5588   24.1410 C      0  0  0         999    19
    9.3745    5.2860   23.5594 C      0  0  0         999    20
   10.6822    4.8644   23.2416 C      0  0  0         999    21
    6.3788    1.1880   22.8362 C      0  0  0         999    22
    7.0137    2.0328   23.9408 C      0  0  0         999    23
    6.6072    1.4925   25.3115 C      0  0  0         999    24
    5.0863    1.5392   25.4625 C      0  0  0         999    25
    4.4272    0.6880   24.3786 C      0  0  0         999    26
    4.8064    1.2179   22.9947 C      0  0  0         999    27
    9.0410   -2.0947   22.5115 H      0  0  0         999    28
    8.9253   -3.7047   21.7908 H      0  0  0         999    29
    8.8637   -2.2702   20.7601 H      0  0  0         999    30
    5.2361   -1.0661   21.8594 H      0  0  0         999    31
    6.1596   -1.1191   19.6870 H      0  0  0         999    32
    7.6892   -0.5563   20.3741 H      0  0  0         999    33
    6.4077    1.3188   19.4023 H      0  0  0         999    34
    5.0491    0.9437   20.4713 H      0  0  0         999    35
    6.4086    2.7815   21.3965 H      0  0  0         999    36
    9.1631    3.6216   20.9474 H      0  0  0         999    37
    8.5588    3.4123   22.5962 H      0  0  0         999    38
   10.9619    1.9909   21.3927 H      0  0  0         999    39
   10.3599    1.7748   23.0440 H      0  0  0         999    40
   13.3095    3.1196   22.1928 H      0  0  0         999    41
   13.8372    5.4544   23.1718 H      0  0  0         999    42
   10.2142    8.3136   24.8153 H      0  0  0         999    43
    8.2516    6.9073   24.3974 H      0  0  0         999    44
    8.5442    4.6681   23.3694 H      0  0  0         999    45
    6.7324    0.1662   22.9126 H      0  0  0         999    46
    8.0928    1.9968   23.8456 H      0  0  0         999    47
    6.6784    3.0579   23.8451 H      0  0  0         999    48
    7.0641    2.0967   26.0863 H      0  0  0         999    49
    6.9467    0.4681   25.4085 H      0  0  0         999    50
    4.8101    1.1563   26.4380 H      0  0  0         999    51
    4.7480    2.5641   25.3701 H      0  0  0         999    52
    3.3508    0.7273   24.4962 H      0  0  0         999    53
    4.7625   -0.3379   24.4747 H      0  0  0         999    54
    4.3547    0.5926   22.2336 H      0  0  0         999    55
    4.4496    2.2349   22.8859 H      0  0  0         999    56
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7 34  1  0
  7 35  1  0
  8  9  1  0
  8 22  1  0
  8 36  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 37  1  0
 11 38  1  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 14 41  1  0
 15 16  1  0
 15 42  1  0
 16 21  2  0
 16 17  1  0
 17 18  2  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
 22 23  1  0
 22 27  1  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 24 50  1  0
 25 26  1  0
 25 51  1  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END
>  <Name>  (560)
ZAC-WAB-86e8bacf-1
 
>  <G-TOT>  (560)
-25.38
 
>  <RESIDUE_1>  (560)
GLY(143)A
 
>  <RESIDUE_2>  (560)
GLU(166)A
 
>  <RESIDUE_3>  (560)
GLN(189)A
 
>  <original SMILES>  (560)
CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1
 
>  <ref_mols>  (560)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (560)
x1093_0
 
$$$$
CHR-SOS-e960e883-1
  THINK    52020    3D                        CHR-SOS-E960E883-1(1)
 
 49 51                        999 V2000
    5.6405   -3.6715   20.3263 N      0  0  0           1  1335
    5.9954   -2.1142   20.7104 S      0  0  0         999     2
    6.4694   -1.4400   19.5418 O      0  0  0         999     3
    4.8258   -1.4586   21.2075 O      0  0  0           1  1339
    7.2964   -2.0953   21.9758 C      0  0  0         999     5
    8.6490   -2.0659   21.5936 C      0  0  0         999     6
    9.6580   -2.0519   22.5741 C      0  0  0         999     7
    9.3150   -2.0672   23.9375 C      0  0  0         999     8
    7.9611   -2.0967   24.3212 C      0  0  0         999     9
    7.5946   -2.1139   25.7724 C      0  0  0         999    10
    6.2510   -1.4240   25.9673 C      0  0  0         999    11
    6.3312   -0.0049   25.4976 C      0  0  0         999    12
    6.0687    0.2580   24.3482 O      0  0  0           1  1823
    6.6960    0.9780   26.3559 N      0  0  0         999    14
    6.7711    2.3320   25.9020 C      0  0  0         999    15
    7.1485    3.3549   26.7871 C      0  0  0         999    16
    7.2001    4.6699   26.2927 C      0  0  0         999    17
    6.8857    4.9015   24.9380 C      0  0  0         999    18
    6.5267    3.9156   24.0837 N      0  0  0         999    19
    6.4666    2.6497   24.5624 C      0  0  0         999    20
    7.5027   -3.5557   26.2547 C      0  0  0         999    21
    7.1658   -3.5877   27.7396 C      0  0  0         999    22
    8.2477   -2.8686   28.5347 C      0  0  0         999    23
    8.3494   -1.4182   28.0823 C      0  0  0         999    24
    8.7015   -1.3579   26.6018 C      0  0  0         999    25
    6.9518   -2.1097   23.3407 C      0  0  0         999    26
    4.9241   -3.6969   19.6289 H      0  0  0         999    27
    6.4612   -4.1219   19.9748 H      0  0  0         999    28
    8.9065   -2.0545   20.5758 H      0  0  0         999    29
   10.6679   -2.0298   22.2874 H      0  0  0         999    30
   10.0683   -2.0566   24.6689 H      0  0  0         999    31
    5.4946   -1.9466   25.4006 H      0  0  0         999    32
    5.9886   -1.4402   27.0147 H      0  0  0         999    33
    6.9062    0.7632   27.2782 H      0  0  0         999    34
    7.3850    3.1436   27.7880 H      0  0  0         999    35
    7.4684    5.4666   26.9218 H      0  0  0         999    36
    6.9322    5.8856   24.5748 H      0  0  0         999    37
    6.1827    1.8763   23.9115 H      0  0  0         999    38
    6.7310   -4.0698   25.7012 H      0  0  0         999    39
    8.4494   -4.0490   26.0914 H      0  0  0         999    40
    7.1010   -4.6139   28.0699 H      0  0  0         999    41
    6.2170   -3.0983   27.9023 H      0  0  0         999    42
    8.0001   -2.8996   29.5856 H      0  0  0         999    43
    9.1959   -3.3607   28.3757 H      0  0  0         999    44
    9.1171   -0.9177   28.6537 H      0  0  0         999    45
    7.4026   -0.9247   28.2454 H      0  0  0         999    46
    8.7459   -0.3263   26.2848 H      0  0  0         999    47
    9.6600   -1.8280   26.4386 H      0  0  0         999    48
    5.9420   -2.1301   23.6269 H      0  0  0         999    49
  1  2  1  0
  1 27  1  0
  1 28  1  0
  2  5  1  0
  2  3  2  0
  2  4  2  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  6 29  1  0
  7  8  1  0
  7 30  1  0
  8  9  2  0
  8 31  1  0
  9 10  1  0
  9 26  1  0
 10 11  1  0
 10 21  1  0
 10 25  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 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
 21 40  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
 24 25  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  END
>  <Name>  (561)
CHR-SOS-e960e883-1
 
>  <G-TOT>  (561)
-24.958
 
>  <RESIDUE_1>  (561)
GLY(143)A
 
>  <RESIDUE_2>  (561)
SER(144)A
 
>  <RESIDUE_3>  (561)
GLN(189)A
 
>  <original SMILES>  (561)
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1
 
>  <ref_mols>  (561)
x0678_0,x0946_0
 
>  <ref_pdb>  (561)
x1093_0
 
$$$$
MAK-UNK-9955b1f3-4
  THINK    52020    3D                        MAK-UNK-9955B1F3-4(1)
 
 48 49                        999 V2000
    9.6896    2.5946   21.7724 C      0  0  0         999     1
    9.8396    1.1756   21.2402 C      0  0  0         999     2
    8.5406    0.6406   20.8814 N      0  0  0           1  1621
    7.6752    0.6179   22.0447 C      0  0  0         999     4
    8.2863   -0.2565   23.1316 C      0  0  0         999     5
    7.4180   -0.2764   24.2927 N      0  0  0         999     6
    6.1292   -0.8563   23.7238 C      0  0  0         999     7
    5.1851    0.2678   23.3203 C      0  0  0         999     8
    4.8489    1.1265   24.5327 C      0  0  0         999     9
    6.1198    1.7326   25.1117 O      0  0  0         999    10
    7.0763    0.6269   25.5393 C      0  0  0         999    11
    8.4230   -0.0868   25.4601 C      0  0  0         999    12
    7.9445    1.4733   19.8549 C      0  0  0         999    13
    6.5779    0.9241   19.4673 C      0  2  0         999    14
    6.7351   -0.5231   18.9234 C      0  1  0         999    15
    6.4120   -0.5551   17.5543 O      0  0  0           1  1344
    5.7100   -1.3506   19.7202 C      0  2  0         999    17
    6.3555   -2.4345   20.3432 O      0  0  0           1  1335
    5.1537   -0.3824   20.7978 C      0  0  0         999    19
    5.7506    0.8774   20.6038 O      0  0  0         999    20
   10.6572    2.9931   22.0397 H      0  0  0         999    21
    9.2437    3.2174   21.0111 H      0  0  0         999    22
    9.0531    2.5845   22.6449 H      0  0  0         999    23
   10.4761    1.1857   20.3678 H      0  0  0         999    24
   10.2856    0.5528   22.0016 H      0  0  0         999    25
    6.7105    0.2205   21.7656 H      0  0  0         999    26
    7.5533    1.6232   22.4200 H      0  0  0         999    27
    8.4068   -1.2622   22.7569 H      0  0  0         999    28
    9.2510    0.1404   23.4115 H      0  0  0         999    29
    6.3595   -1.4588   22.8575 H      0  0  0         999    30
    5.6531   -1.4725   24.4721 H      0  0  0         999    31
    4.2765   -0.1549   22.9177 H      0  0  0         999    32
    5.6590    0.8806   22.5678 H      0  0  0         999    33
    4.1776    1.9186   24.2353 H      0  0  0         999    34
    4.3702    0.5146   25.2830 H      0  0  0         999    35
    6.7968    0.4708   26.5708 H      0  0  0         999    36
    6.4924   -0.1888   25.1392 H      0  0  0         999    37
    8.4513   -0.9534   26.1039 H      0  0  0         999    38
    9.3229    0.4887   25.3008 H      0  0  0         999    39
    8.5856    1.4844   18.9858 H      0  0  0         999    40
    7.8327    2.4797   20.2303 H      0  0  0         999    41
    6.1298    1.5534   18.7125 H      0  0  0         999    42
    7.7373   -0.8893   19.0901 H      0  0  0         999    43
    6.5198   -1.4603   17.2536 H      0  0  0         999    44
    4.9171   -1.6989   19.0750 H      0  0  0         999    45
    5.6894   -2.9265   20.8289 H      0  0  0         999    46
    4.0830   -0.2954   20.6865 H      0  0  0         999    47
    5.3916   -0.7540   21.7836 H      0  0  0         999    48
  1  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2  3  1  0
  2 24  1  0
  2 25  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  4 26  1  0
  4 27  1  0
  5  6  1  0
  5 28  1  0
  5 29  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 32  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 11  1  0
 11 12  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 14  1  0
 13 40  1  0
 13 41  1  0
 14 15  1  0
 14 20  1  0
 14 42  1  0
 15 16  1  0
 15 17  1  0
 15 43  1  0
 16 44  1  0
 17 18  1  0
 17 19  1  0
 17 45  1  0
 18 46  1  0
 19 20  1  0
 19 47  1  0
 19 48  1  0
M  END
>  <Name>  (562)
MAK-UNK-9955b1f3-4
 
>  <G-TOT>  (562)
-23.5
 
>  <RESIDUE_1>  (562)
GLY(143)A
 
>  <RESIDUE_2>  (562)
SER(144)A
 
>  <RESIDUE_3>  (562)
GLU(166)A
 
>  <original SMILES>  (562)
CCN(CCN1CCCOCC1)CC1OCC(O)C1O
 
>  <ref_mols>  (562)
x0991_0,x1077_0,x1249_0
 
>  <ref_pdb>  (562)
x1093_0
 
$$$$
CHR-SOS-54d5cf3e-4
  THINK    52020    3D                        CHR-SOS-54D5CF3E-4(1)
 
 51 53                        999 V2000
    7.8328   -4.7214   21.1101 O      0  0  0           1   312
    6.8948   -4.2751   21.7266 C      0  0  0         999     2
    6.6895   -4.6492   23.0127 N      0  0  0           1  1309
    7.5834   -5.5724   23.6401 C      0  0  0         999     4
    8.6749   -6.0966   22.9286 C      0  0  0         999     5
    9.5192   -7.0051   23.5906 C      0  0  0         999     6
    9.2434   -7.3381   24.9324 C      0  0  0         999     7
    8.1949   -6.8296   25.6197 N      0  0  0         999     8
    7.3749   -5.9623   24.9790 C      0  0  0         999     9
    5.9590   -3.3086   21.0698 C      0  0  0         999    10
    6.4472   -1.8846   21.3008 C      0  0  0         999    11
    6.4932   -1.6025   22.7703 C      0  0  0         999    12
    6.5305   -1.3741   23.9600 C      0  0  0         999    13
    6.5765   -1.0921   25.4295 C      0  2  0         999    14
    7.5707   -2.0599   26.1022 C      0  0  0         999    15
    7.8844   -1.7071   27.5651 C      0  0  0         999    16
    8.1467   -0.2043   27.7739 C      0  0  0         999    17
    7.1508    0.7166   27.0406 C      0  0  0         999    18
    6.9687    0.3061   25.6419 N      0  0  0           1  1823
    7.8403   -1.7240   20.7066 C      0  0  0         999    20
    8.3265   -0.2935   20.8984 C      0  0  0         999    21
    7.3787    0.6762   20.2051 C      0  0  0         999    22
    5.9797    0.5468   20.7927 C      0  0  0         999    23
    5.4628   -0.8727   20.5995 C      0  0  0         999    24
    5.9363   -4.2908   23.5077 H      0  0  0         999    25
    8.8549   -5.8183   21.9323 H      0  0  0         999    26
   10.3416   -7.4286   23.0939 H      0  0  0         999    27
    9.8820   -8.0129   25.4217 H      0  0  0         999    28
    6.5534   -5.5656   25.4988 H      0  0  0         999    29
    5.9237   -3.5080   20.0089 H      0  0  0         999    30
    4.9709   -3.4230   21.4905 H      0  0  0         999    31
    5.5938   -1.2494   25.8489 H      0  0  0         999    32
    7.1701   -3.0620   26.0598 H      0  0  0         999    33
    8.4944   -2.0401   25.5430 H      0  0  0         999    34
    8.7516   -2.2654   27.8854 H      0  0  0         999    35
    7.0431   -1.9976   28.1769 H      0  0  0         999    36
    8.1150    0.0146   28.8311 H      0  0  0         999    37
    9.1401    0.0180   27.4132 H      0  0  0         999    38
    7.5179    1.7318   27.0687 H      0  0  0         999    39
    6.1970    0.6744   27.5455 H      0  0  0         999    40
    6.2859    0.9008   25.2174 H      0  0  0         999    41
    8.5204   -2.4026   21.1999 H      0  0  0         999    42
    7.8083   -1.9530   19.6517 H      0  0  0         999    43
    9.3152   -0.1917   20.4759 H      0  0  0         999    44
    8.3629   -0.0661   21.9536 H      0  0  0         999    45
    7.7341    1.6864   20.3455 H      0  0  0         999    46
    7.3458    0.4516   19.1492 H      0  0  0         999    47
    5.3170    1.2399   20.2957 H      0  0  0         999    48
    6.0117    0.7759   21.8476 H      0  0  0         999    49
    4.4816   -0.9610   21.0420 H      0  0  0         999    50
    5.4053   -1.0964   19.5445 H      0  0  0         999    51
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 15 34  1  0
 16 17  1  0
 16 35  1  0
 16 36  1  0
 17 18  1  0
 17 37  1  0
 17 38  1  0
 18 19  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 23  1  0
 22 46  1  0
 22 47  1  0
 23 24  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END
>  <Name>  (563)
CHR-SOS-54d5cf3e-4
 
>  <G-TOT>  (563)
-22.184
 
>  <RESIDUE_1>  (563)
HIS(41)A
 
>  <RESIDUE_2>  (563)
ASN(142)A
 
>  <RESIDUE_3>  (563)
GLN(189)A
 
>  <original SMILES>  (563)
O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (563)
x0678_0,x0946_0
 
>  <ref_pdb>  (563)
x1093_0
 
$$$$
CHR-SOS-b301fc01-6
  THINK    52020    3D                        CHR-SOS-B301FC01-6(3)
 
 44 46                        999 V2000
    8.3633    1.0107   21.7048 O      0  0  0           1  1621
    8.4118    2.0178   21.0395 C      0  0  0         999     2
    7.8931    2.0285   19.7877 N      0  0  0         999     3
    7.2883    0.8476   19.2543 C      0  0  0         999     4
    7.2182   -0.3223   20.0280 C      0  0  0         999     5
    6.6198   -1.4579   19.4544 C      0  0  0         999     6
    6.1091   -1.3702   18.1433 C      0  0  0         999     7
    6.1721   -0.2419   17.3995 N      0  0  0           1  1344
    6.7580    0.8495   17.9478 C      0  0  0         999     9
    9.0451    3.2540   21.5979 C      0  0  0         999    10
    7.9941    4.0865   22.3204 C      0  0  0         999    11
    7.3861    3.2783   23.4240 C      0  0  0         999    12
    6.8938    2.6240   24.3176 C      0  0  0         999    13
    6.2857    1.8158   25.4213 C      0  0  0         999    14
    6.8593    0.6236   25.7734 N      0  0  0           1  1823
    6.3706   -0.0940   26.7061 N      0  0  0         999    16
    5.2548    0.2946   27.3957 C      0  0  0         999    17
    4.5983    1.5074   27.1023 C      0  0  0         999    18
    5.1347    2.2982   26.0763 C      0  0  0         999    19
    8.6473    5.3336   22.9015 C      0  0  0         999    20
    7.6005    6.1943   23.5962 C      0  0  0         999    21
    6.5286    6.6164   22.6000 C      0  0  0         999    22
    5.8478    5.3861   22.0149 C      0  0  0         999    23
    6.8719    4.5148   21.2996 C      0  0  0         999    24
    7.9321    2.8372   19.2535 H      0  0  0         999    25
    7.6011   -0.3482   21.0053 H      0  0  0         999    26
    6.5543   -2.3566   19.9936 H      0  0  0         999    27
    5.6585   -2.2209   17.7241 H      0  0  0         999    28
    6.8196    1.7297   17.3786 H      0  0  0         999    29
    9.8226    2.9757   22.2938 H      0  0  0         999    30
    9.4729    3.8340   20.7935 H      0  0  0         999    31
    4.8801   -0.3223   28.1583 H      0  0  0         999    32
    3.7419    1.8064   27.6311 H      0  0  0         999    33
    4.6963    3.2134   25.8066 H      0  0  0         999    34
    9.4029    5.0422   23.6160 H      0  0  0         999    35
    9.1068    5.9011   22.1057 H      0  0  0         999    36
    8.0746    7.0738   24.0061 H      0  0  0         999    37
    7.1442    5.6283   24.3949 H      0  0  0         999    38
    5.7934    7.2275   23.1024 H      0  0  0         999    39
    6.9842    7.1862   21.8037 H      0  0  0         999    40
    5.0889    5.6969   21.3122 H      0  0  0         999    41
    5.3883    4.8187   22.8107 H      0  0  0         999    42
    6.3844    3.6330   20.9109 H      0  0  0         999    43
    7.3153    5.0709   20.4869 H      0  0  0         999    44
  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 30  1  0
 10 31  1  0
 11 12  1  0
 11 20  1  0
 11 24  1  0
 12 13  3  0
 13 14  1  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 32  1  0
 18 19  2  0
 18 33  1  0
 19 34  1  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 21 38  1  0
 22 23  1  0
 22 39  1  0
 22 40  1  0
 23 24  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
>  <Name>  (564)
CHR-SOS-b301fc01-6
 
>  <G-TOT>  (564)
-21.917
 
>  <RESIDUE_1>  (564)
SER(144)A
 
>  <RESIDUE_2>  (564)
GLU(166)A
 
>  <RESIDUE_3>  (564)
GLN(189)A
 
>  <original SMILES>  (564)
O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (564)
x0678_0,x0946_0
 
>  <ref_pdb>  (564)
x1093_0
 
$$$$
LON-WEI-120e5cf5-18
  THINK    52020    3D                        LON-WEI-120E5CF5-18(12)
 
 40 42                        999 V2000
    7.6543   -4.7404   20.9960 O      0  0  0           1   312
    7.5880   -4.2435   22.0950 C      0  0  0         999     2
    6.5727   -4.5757   22.9286 N      0  0  0           1  1309
    5.5819   -5.5150   22.5030 C      0  0  0         999     4
    5.5375   -6.1555   21.2653 C      0  0  0         999     5
    4.4099   -6.9804   21.2644 N      0  0  0         999  1628
    3.7471   -6.8737   22.4901 C      0  0  0         999     7
    2.5869   -7.4836   22.9987 C      0  0  0         999     8
    2.1414   -7.1771   24.2976 C      0  0  0         999     9
    2.8558   -6.2605   25.0889 C      0  0  0         999    10
    2.2398   -5.8376   26.8836 Br     0  0  0         999    11
    4.0176   -5.6495   24.5807 C      0  0  0         999    12
    4.4637   -5.9567   23.2821 C      0  0  0         999    13
    8.6275   -3.2608   22.5361 C      0  2  0         999    14
    9.1821   -2.5255   21.3023 C      0  0  0         999    15
    9.9898   -1.2553   21.6366 C      0  0  0         999    16
    9.2787   -0.4039   22.5997 N      0  0  0         999    17
    9.0189    0.9022   22.3496 C      0  0  0         999    18
    9.3566    1.3953   21.2998 O      0  0  0           1  1621
    8.3130    1.7340   23.3748 C      0  0  0         999    20
    8.8483    3.4297   23.2435 Cl     0  0  0         999    21
    8.8670   -1.0543   23.8491 C      0  0  0         999    22
    8.0110   -2.3066   23.5717 C      0  0  0         999    23
    6.5181   -4.1776   23.8114 H      0  0  0         999    24
    6.2242   -6.0394   20.4796 H      0  0  0         999    25
    4.1296   -7.5421   20.5250 H      0  0  0         999    26
    2.0524   -8.1682   22.4086 H      0  0  0         999    27
    1.2747   -7.6332   24.6763 H      0  0  0         999    28
    4.5514   -4.9643   25.1707 H      0  0  0         999    29
    9.4354   -3.8023   23.0056 H      0  0  0         999    30
    9.8087   -3.2031   20.7414 H      0  0  0         999    31
    8.3491   -2.2405   20.6768 H      0  0  0         999    32
   10.1656   -0.6963   20.7294 H      0  0  0         999    33
   10.9403   -1.5452   22.0596 H      0  0  0         999    34
    8.5445    1.3602   24.3612 H      0  0  0         999    35
    7.2470    1.6795   23.2104 H      0  0  0         999    36
    8.2950   -0.3563   24.4424 H      0  0  0         999    37
    9.7483   -1.3458   24.4011 H      0  0  0         999    38
    7.8596   -2.8419   24.4975 H      0  0  0         999    39
    7.0477   -1.9845   23.2048 H      0  0  0         999    40
  1  2  2  0
  2 14  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 26  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  8 27  1  0
  9 10  1  0
  9 28  1  0
 10 12  2  0
 10 11  1  0
 12 13  1  0
 12 29  1  0
 14 15  1  0
 14 23  1  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 15 32  1  0
 16 17  1  0
 16 33  1  0
 16 34  1  0
 17 18  1  0
 17 22  1  0
 18 20  1  0
 18 19  2  0
 20 21  1  0
 20 35  1  0
 20 36  1  0
 22 23  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
M  END
>  <Name>  (565)
LON-WEI-120e5cf5-18
 
>  <G-TOT>  (565)
-21.514
 
>  <RESIDUE_1>  (565)
HIS(41)A
 
>  <RESIDUE_2>  (565)
ASN(142)A
 
>  <RESIDUE_3>  (565)
GLU(166)A
 
>  <original SMILES>  (565)
O=C(Nc1c[nH]c2ccc(Br)cc12)C1CCN(C(=O)CCl)CC1
 
>  <ref_mols>  (565)
x0072_0
 
>  <ref_pdb>  (565)
x1093_0
 
$$$$
MED-UNK-28939ac5-9
  THINK    52020    3D                        MED-UNK-28939AC5-9(1)
 
 40 43                        999 V2000
    6.2177   -4.5861   22.0779 N      0  0  0           1  1309
    7.4865   -5.0399   22.2197 C      0  0  0         999     2
    7.9675   -5.7717   21.3877 O      0  0  0           1   312
    8.2877   -4.6278   23.4152 C      0  1  0         999     4
    9.2903   -5.7435   23.7761 C      0  0  0         999     5
    9.1760   -6.0104   25.2919 C      0  1  0         999     6
    8.8608   -7.3643   25.5094 O      0  0  0           1   331
    8.0379   -5.1208   25.8365 C      0  0  0         999     8
    7.3530   -4.4519   24.6290 C      0  2  0         999     9
    7.1598   -2.9936   24.9061 C      0  0  0         999    10
    7.9861   -2.2396   25.7048 C      0  0  0         999    11
    7.4787   -0.6414   25.7994 S      0  0  0         999    12
    6.1571   -0.8892   24.7940 C      0  0  0         999    13
    5.1841    0.1816   24.4095 C      0  0  0         999    14
    4.1002   -0.0140   23.5871 C      0  0  0         999    15
    3.2194    1.3984   23.3648 S      0  0  0         999    16
    4.2340    2.3121   24.3419 C      0  0  0         999    17
    4.1345    3.6779   24.6605 C      0  0  0         999    18
    5.0882    4.2757   25.5048 C      0  0  0         999    19
    6.1419    3.5081   26.0313 C      0  0  0         999    20
    6.2423    2.1405   25.7129 C      0  0  0         999    21
    5.2881    1.5426   24.8693 C      0  0  0         999    22
    6.0754   -2.1936   24.3660 C      0  0  0         999    23
    5.6921   -4.8486   21.3061 H      0  0  0         999    24
    5.8350   -3.9986   22.7482 H      0  0  0         999    25
    8.8128   -3.7061   23.2124 H      0  0  0         999    26
   10.2930   -5.4179   23.5413 H      0  0  0         999    27
    9.0560   -6.6421   23.2248 H      0  0  0         999    28
   10.1059   -5.7634   25.7824 H      0  0  0         999    29
    8.7971   -7.4968   26.4581 H      0  0  0         999    30
    7.3220   -5.7326   26.3651 H      0  0  0         999    31
    8.4408   -4.3677   26.4975 H      0  0  0         999    32
    6.4004   -4.9223   24.4351 H      0  0  0         999    33
    8.8332   -2.6175   26.1968 H      0  0  0         999    34
    3.8527   -0.9362   23.1502 H      0  0  0         999    35
    3.3480    4.2523   24.2680 H      0  0  0         999    36
    5.0128    5.2957   25.7420 H      0  0  0         999    37
    6.8534    3.9544   26.6613 H      0  0  0         999    38
    7.0293    1.5666   26.1050 H      0  0  0         999    39
    5.3256   -2.5632   23.7306 H      0  0  0         999    40
  1  2  1  0
  1 24  1  0
  1 25  1  0
  2  4  1  0
  2  3  2  0
  4  5  1  0
  4  9  1  0
  4 26  1  0
  5  6  1  0
  5 27  1  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  6 29  1  0
  7 30  1  0
  8  9  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
 10 11  2  0
 10 23  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 15 35  1  0
 16 17  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
 21 39  1  0
 23 40  1  0
M  END
>  <Name>  (566)
MED-UNK-28939ac5-9
 
>  <G-TOT>  (566)
-21.488
 
>  <RESIDUE_1>  (566)
HIS(41)A
 
>  <RESIDUE_2>  (566)
CYS(44)A
 
>  <RESIDUE_3>  (566)
ASN(142)A
 
>  <original SMILES>  (566)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1
 
>  <ref_mols>  (566)
x0874_0
 
>  <ref_pdb>  (566)
x1093_0
 
$$$$
DAR-DIA-43a5904b-13
  THINK    52020    3D                        DAR-DIA-43A5904B-13(1)
 
 47 49                        999 V2000
    8.2356   -6.7363   25.1555 N      0  0  0           1   331
    8.5265   -7.0065   23.7608 C      0  0  0         999     2
    7.3176   -6.6632   22.9000 C      0  0  0         999     3
    6.9974   -5.2776   23.0508 N      0  0  0           1  1309
    7.5576   -4.3591   22.2270 C      0  0  0         999     5
    8.3282   -4.7058   21.3637 O      0  0  0         999     6
    7.2148   -2.9113   22.3947 C      0  1  0         999     7
    7.3029   -2.1917   21.0215 C      0  0  0         999     8
    8.3735   -1.1415   21.2081 C      0  0  0         999     9
    8.8067   -0.1892   20.1373 C      0  0  0         999    10
    7.6531    0.0873   19.2238 C      0  0  0         999    11
    6.7790    1.1537   19.4911 C      0  0  0         999    12
    5.7076    1.3665   18.6061 C      0  0  0         999    13
    5.5653    0.5153   17.4911 C      0  0  0         999    14
    6.4100   -0.5092   17.2306 N      0  0  0           1  1344
    7.4364   -0.7212   18.0889 C      0  0  0         999    16
    8.8932   -1.1630   22.4532 C      0  0  0         999    17
    8.2606   -2.2308   23.3188 C      0  2  0         999    18
    7.5695   -1.5946   24.4845 C      0  0  0         999    19
    6.2193   -1.2162   24.3803 C      0  0  0         999    20
    5.5691   -0.6170   25.4749 C      0  0  0         999    21
    6.2684   -0.3959   26.6746 C      0  0  0         999    22
    7.6203   -0.7744   26.7798 C      0  0  0         999    23
    8.5089   -0.4935   28.3001 Cl     0  0  0         999    24
    8.2702   -1.3745   25.6857 C      0  0  0         999    25
    9.0290   -6.9630   25.7204 H      0  0  0         999    26
    8.0155   -5.7670   25.2668 H      0  0  0         999    27
    9.3707   -6.4092   23.4488 H      0  0  0         999    28
    8.7643   -8.0530   23.6406 H      0  0  0         999    29
    6.4744   -7.2621   23.2108 H      0  0  0         999    30
    7.5433   -6.8696   21.8641 H      0  0  0         999    31
    6.3791   -4.9952   23.7430 H      0  0  0         999    32
    6.2231   -2.8066   22.8099 H      0  0  0         999    33
    6.3593   -1.7159   20.7971 H      0  0  0         999    34
    7.5778   -2.8861   20.2413 H      0  0  0         999    35
    9.6154   -0.6282   19.5717 H      0  0  0         999    36
    9.1404    0.7342   20.5879 H      0  0  0         999    37
    6.9216    1.7734   20.3268 H      0  0  0         999    38
    5.0245    2.1465   18.7727 H      0  0  0         999    39
    4.7659    0.6843   16.8317 H      0  0  0         999    40
    8.0953   -1.5172   17.9021 H      0  0  0         999    41
    9.6495   -0.5135   22.7834 H      0  0  0         999    42
    9.0004   -2.9436   23.6525 H      0  0  0         999    43
    5.6958   -1.3809   23.4848 H      0  0  0         999    44
    4.5604   -0.3349   25.3957 H      0  0  0         999    45
    5.7827    0.0512   27.4912 H      0  0  0         999    46
    9.2783   -1.6581   25.7648 H      0  0  0         999    47
  1  2  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 30  1  0
  3 31  1  0
  4  5  1  0
  4 32  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 18  1  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  8 35  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 40  1  0
 15 16  1  0
 16 41  1  0
 17 18  1  0
 17 42  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 22 23  2  0
 22 46  1  0
 23 25  1  0
 23 24  1  0
 25 47  1  0
M  END
>  <Name>  (567)
DAR-DIA-43a5904b-13
 
>  <G-TOT>  (567)
-21.331
 
>  <RESIDUE_1>  (567)
CYS(44)A
 
>  <RESIDUE_2>  (567)
ASN(142)A
 
>  <RESIDUE_3>  (567)
SER(144)A
 
>  <original SMILES>  (567)
NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1
 
>  <ref_mols>  (567)
x0874_0
 
>  <ref_pdb>  (567)
x1093_0
 
$$$$
BEN-VAN-d2b455e2-16
  THINK    52020    3D                        BEN-VAN-D2B455E2-16(2)
 
 42 44                        999 V2000
    4.8542    2.4682   24.9487 C      0  0  0         999     1
    6.1844    2.8734   24.6151 N      0  0  0         999     2
    7.2310    2.0598   24.8958 C      0  0  0         999     3
    7.0454    0.9912   25.4277 O      0  0  0           1  1823
    8.6189    2.4950   24.5418 C      0  1  0         999     5
    8.7108    4.0337   24.6045 C      0  0  0         999     6
    9.3872    4.5207   23.3056 C      0  0  0         999     7
    9.6233    3.2842   22.4120 C      0  0  0         999     8
    8.9359    2.0833   23.0900 C      0  2  0         999     9
    9.8649    0.9094   23.0929 C      0  0  0         999    10
   10.8134    0.6174   24.1524 C      0  0  0         999    11
   11.5299   -0.5235   23.8802 C      0  0  0         999    12
   11.0804   -1.2111   22.4154 S      0  0  0         999    13
    9.9299   -0.0317   22.0921 C      0  0  0         999    14
    9.0772   -0.0074   20.8620 C      0  0  0         999    15
    9.2602   -0.9956   19.9495 N      0  0  0         999    16
    8.4841   -0.9724   18.8427 C      0  0  0         999    17
    7.5197    0.0350   18.6361 C      0  0  0         999    18
    6.6983    0.0533   17.4657 N      0  0  0           1  1344
    5.7372    1.0964   17.2833 C      0  0  0         999    20
    7.4008    1.0236   19.6344 C      0  0  0         999    21
    6.2028    2.3288   19.4339 Cl     0  0  0         999    22
    8.1771    1.0010   20.7399 N      0  0  0           1  1621
    4.1554    3.2367   24.6532 H      0  0  0         999    24
    4.6183    1.5505   24.4304 H      0  0  0         999    25
    4.7835    2.3079   26.0143 H      0  0  0         999    26
    6.3375    3.7307   24.1879 H      0  0  0         999    27
    9.3330    2.0510   25.2196 H      0  0  0         999    28
    9.3094    4.3255   25.4548 H      0  0  0         999    29
    7.7214    4.4590   24.6868 H      0  0  0         999    30
    8.7352    5.2154   22.7968 H      0  0  0         999    31
   10.3290    4.9970   23.5348 H      0  0  0         999    32
    9.1834    3.4512   21.4399 H      0  0  0         999    33
   10.6821    3.0966   22.3119 H      0  0  0         999    34
    8.0242    1.8338   22.5675 H      0  0  0         999    35
   10.9362    1.2025   25.0156 H      0  0  0         999    36
   12.2698   -0.9179   24.5123 H      0  0  0         999    37
    8.6025   -1.7237   18.1188 H      0  0  0         999    38
    6.7930   -0.6417   16.7957 H      0  0  0         999    39
    5.2130    0.9484   16.3507 H      0  0  0         999    40
    5.0297    1.0789   18.0991 H      0  0  0         999    41
    6.2416    2.0512   17.2649 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
  3  5  1  0
  3  4  2  0
  5  6  1  0
  5  9  1  0
  5 28  1  0
  6  7  1  0
  6 29  1  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 33  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 36  1  0
 12 13  1  0
 12 37  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  2  0
 17 38  1  0
 18 21  1  0
 18 19  1  0
 19 20  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 23  2  0
M  END
>  <Name>  (568)
BEN-VAN-d2b455e2-16
 
>  <G-TOT>  (568)
-21.123
 
>  <RESIDUE_1>  (568)
SER(144)A
 
>  <RESIDUE_2>  (568)
GLU(166)A
 
>  <RESIDUE_3>  (568)
GLN(189)A
 
>  <original SMILES>  (568)
CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1
 
>  <ref_mols>  (568)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (568)
x1093_0
 
$$$$
AGN-NEW-cce853d0-2
  THINK    52020    3D                        AGN-NEW-CCE853D0-2(1)
 
 39 40                        999 V2000
    7.2777   -6.9463   21.8673 C      0  0  0         999     1
    7.9021   -5.7870   22.0989 C      0  0  0         999     2
    7.3037   -4.7897   23.0414 C      0  0  0         999     3
    7.8679   -3.7423   23.2506 O      0  0  0         999     4
    6.1292   -5.0620   23.6599 N      0  0  0           1  1309
    5.5576   -4.1093   24.5603 C      0  0  0         999     6
    4.3388   -4.3918   25.2016 C      0  0  0         999     7
    3.5077   -5.9390   24.8936 Cl     0  0  0         999     8
    3.7744   -3.4546   26.0862 C      0  0  0         999     9
    4.4284   -2.2342   26.3302 C      0  0  0         999    10
    5.6488   -1.9504   25.6885 C      0  0  0         999    11
    6.2137   -2.8881   24.8047 C      0  0  0         999    12
    7.5126   -2.5870   24.1241 C      0  0  0         999    13
    7.6457   -1.1094   23.9239 C      0  0  0         999    14
    7.1242   -0.3533   24.7084 O      0  0  0           1  1823
    8.3460   -0.6238   22.8705 N      0  0  0         999    16
    8.4699    0.7886   22.6843 C      0  0  0         999    17
    7.8676    1.6769   23.5901 C      0  0  0         999    18
    8.0135    3.0558   23.3581 C      0  0  0         999    19
    8.7622    3.4836   22.2428 C      0  0  0         999    20
    9.3466    2.6283   21.3727 N      0  0  0           1  1621
    9.1974    1.2995   21.5899 C      0  0  0         999    22
    9.8286    0.3375   20.6322 C      0  0  0         999    23
    7.6974   -7.6458   21.2063 H      0  0  0         999    24
    6.3676   -7.1573   22.3466 H      0  0  0         999    25
    8.8122   -5.5760   21.6196 H      0  0  0         999    26
    5.6762   -5.9031   23.4919 H      0  0  0         999    27
    2.8640   -3.6668   26.5646 H      0  0  0         999    28
    4.0069   -1.5350   26.9905 H      0  0  0         999    29
    6.1375   -1.0389   25.8696 H      0  0  0         999    30
    8.3288   -2.9409   24.7364 H      0  0  0         999    31
    7.5402   -3.0839   23.1656 H      0  0  0         999    32
    8.7634   -1.2342   22.2427 H      0  0  0         999    33
    7.3248    1.3218   24.4158 H      0  0  0         999    34
    7.5721    3.7555   24.0047 H      0  0  0         999    35
    8.8714    4.5151   22.0796 H      0  0  0         999    36
   10.3455    0.8820   19.8557 H      0  0  0         999    37
    9.0625   -0.2803   20.1875 H      0  0  0         999    38
   10.5321   -0.2877   21.1620 H      0  0  0         999    39
  1  2  2  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 12  2  0
  7  9  2  0
  7  8  1  0
  9 10  1  0
  9 28  1  0
 10 11  2  0
 10 29  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 31  1  0
 13 32  1  0
 14 15  2  0
 14 16  1  0
 16 17  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
 22 23  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
M  END
>  <Name>  (569)
AGN-NEW-cce853d0-2
 
>  <G-TOT>  (569)
-20.694
 
>  <RESIDUE_1>  (569)
ASN(142)A
 
>  <RESIDUE_2>  (569)
GLU(166)A
 
>  <RESIDUE_3>  (569)
GLN(189)A
 
>  <original SMILES>  (569)
C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C
 
>  <ref_mols>  (569)
x0434_0
 
>  <ref_pdb>  (569)
x1093_0
 
$$$$
MIH-UNI-6b9ca91a-8
  THINK    52020    3D                        MIH-UNI-6B9CA91A-8(1)
 
 35 37                        999 V2000
    8.4859    0.9596   21.2969 O      0  0  0           1  1621
    7.7193    1.4746   20.2354 C      0  1  0         999     2
    6.5095    2.2557   20.8169 C      0  0  0         999     3
    5.4545    2.5848   19.7502 C      0  1  0         999     4
    4.1747    2.9610   20.4295 C      0  0  0         999     5
    3.1939    3.8791   19.8794 C      0  0  0         999     6
    2.1221    4.0307   20.7265 C      0  0  0         999     7
    2.2900    3.1091   22.1204 S      0  0  0         999     8
    3.7763    2.4816   21.6554 C      0  0  0         999     9
    5.1810    1.4325   18.7687 C      0  0  0         999    10
    6.4661    0.6811   18.3306 C      0  1  0         999    11
    6.0964   -0.5574   17.7188 N      0  0  0           1  1344
    5.9507   -1.7263   18.5295 C      0  0  0         999    13
    5.5737   -2.9477   17.9480 C      0  0  0         999    14
    5.4376   -4.0654   18.7900 C      0  0  0         999    15
    5.6955   -3.9158   20.1678 C      0  0  0         999    16
    6.0635   -2.7405   20.7277 N      0  0  0           1  1335
    6.1844   -1.6609   19.9184 C      0  0  0         999    18
    7.3559    0.4237   19.3821 O      0  0  0         999    19
    9.2255    0.4824   20.9137 H      0  0  0         999    20
    8.3335    2.1666   19.6784 H      0  0  0         999    21
    6.8619    3.1745   21.2619 H      0  0  0         999    22
    6.0474    1.6544   21.5859 H      0  0  0         999    23
    5.8002    3.4368   19.1838 H      0  0  0         999    24
    3.2908    4.3649   18.9536 H      0  0  0         999    25
    1.2972    4.6486   20.5261 H      0  0  0         999    26
    4.3347    1.8043   22.2315 H      0  0  0         999    27
    4.6857    1.8249   17.8929 H      0  0  0         999    28
    4.5191    0.7261   19.2475 H      0  0  0         999    29
    6.9768    1.2839   17.5943 H      0  0  0         999    30
    5.9458   -0.6042   16.7617 H      0  0  0         999    31
    5.3988   -3.0240   16.9155 H      0  0  0         999    32
    5.1486   -4.9961   18.3990 H      0  0  0         999    33
    5.5973   -4.7566   20.7891 H      0  0  0         999    34
    6.4626   -0.7410   20.3413 H      0  0  0         999    35
  1  2  1  0
  1 20  1  0
  2  3  1  0
  2 19  1  0
  2 21  1  0
  3  4  1  0
  3 22  1  0
  3 23  1  0
  4  5  1  0
  4 10  1  0
  4 24  1  0
  5  6  1  0
  5  9  2  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  7 26  1  0
  8  9  1  0
  9 27  1  0
 10 11  1  0
 10 28  1  0
 10 29  1  0
 11 12  1  0
 11 19  1  0
 11 30  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 32  1  0
 15 16  1  0
 15 33  1  0
 16 17  2  0
 16 34  1  0
 17 18  1  0
 18 35  1  0
M  END
>  <Name>  (570)
MIH-UNI-6b9ca91a-8
 
>  <G-TOT>  (570)
-20.005
 
>  <RESIDUE_1>  (570)
GLY(143)A
 
>  <RESIDUE_2>  (570)
SER(144)A
 
>  <RESIDUE_3>  (570)
GLU(166)A
 
>  <original SMILES>  (570)
O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1
 
>  <ref_mols>  (570)
x0072_0,x0107_0,x0161_0,x0305_0,x0387_0,x0434_0,x0874_0
 
>  <ref_pdb>  (570)
x1093_0
 
$$$$
ERI-WAB-56c49854-1
  THINK    52020    3D                        ERI-WAB-56C49854-1(1)
 
 34 35                        999 V2000
    5.4673   -2.0390   19.8753 N      0  0  0           1  1339
    5.7547   -3.0068   20.6124 C      0  0  0         999     2
    5.3639   -4.2601   20.2768 N      0  0  0           1  1309
    6.5340   -2.7710   21.8686 C      0  0  0         999     4
    7.4344   -1.5889   21.6872 C      0  0  0         999     5
    7.0704   -0.5370   20.8221 C      0  0  0         999     6
    7.8469    0.5511   20.6138 N      0  0  0           1  1621
    9.0298    0.6232   21.2699 C      0  0  0         999     8
    9.4656   -0.3823   22.1571 C      0  0  0         999     9
    8.6570   -1.5093   22.3768 C      0  0  0         999    10
    9.0839   -2.5931   23.3170 C      0  0  0         999    11
    8.5842   -2.2880   24.6947 C      0  0  0         999    12
    8.4402   -1.1424   25.0499 O      0  0  0         999    13
    8.2644   -3.4131   25.6290 C      0  0  0         999    14
    7.7945   -3.1381   26.9253 C      0  0  0         999    15
    7.4945   -4.1946   27.8048 C      0  0  0         999    16
    7.6642   -5.5268   27.3887 C      0  0  0         999    17
    8.1346   -5.8031   26.0910 C      0  0  0         999    18
    8.4337   -4.7466   25.2112 C      0  0  0         999    19
    4.9627   -2.1838   19.0596 H      0  0  0         999    20
    4.8591   -4.4088   19.4620 H      0  0  0         999    21
    5.5888   -5.0085   20.8514 H      0  0  0         999    22
    5.8514   -2.5802   22.6837 H      0  0  0         999    23
    7.1277   -3.6446   22.0934 H      0  0  0         999    24
    6.1530   -0.6011   20.3152 H      0  0  0         999    25
    9.6452    1.4592   21.1120 H      0  0  0         999    26
   10.3881   -0.2893   22.6498 H      0  0  0         999    27
   10.1623   -2.6515   23.3312 H      0  0  0         999    28
    8.6765   -3.5373   22.9869 H      0  0  0         999    29
    7.6673   -2.1436   27.2373 H      0  0  0         999    30
    7.1436   -3.9879   28.7726 H      0  0  0         999    31
    7.4402   -6.3149   28.0452 H      0  0  0         999    32
    8.2624   -6.7977   25.7796 H      0  0  0         999    33
    8.7832   -4.9529   24.2428 H      0  0  0         999    34
  1  2  2  0
  1 20  1  0
  2  4  1  0
  2  3  1  0
  3 21  1  0
  3 22  1  0
  4  5  1  0
  4 23  1  0
  4 24  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  2  0
  8 26  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 11 12  1  0
 11 28  1  0
 11 29  1  0
 12 14  1  0
 12 13  2  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 30  1  0
 16 17  1  0
 16 31  1  0
 17 18  2  0
 17 32  1  0
 18 19  1  0
 18 33  1  0
 19 34  1  0
M  END
>  <Name>  (571)
ERI-WAB-56c49854-1
 
>  <G-TOT>  (571)
-16.046
 
>  <RESIDUE_1>  (571)
ASN(142)A
 
>  <RESIDUE_2>  (571)
SER(144)A
 
>  <RESIDUE_3>  (571)
GLU(166)A
 
>  <original SMILES>  (571)
N=C(N)Cc1cnccc1CC(=O)c1ccccc1
 
>  <ref_mols>  (571)
x0434_0,x0991_0
 
>  <ref_pdb>  (571)
x1093_0
 
$$$$
AGN-NEW-cce853d0-1
  THINK    52020    3D                        AGN-NEW-CCE853D0-1(2)
 
 39 40                        999 V2000
   10.4949   -1.0376   21.4606 C      0  0  0         999     1
    9.6348   -0.5492   22.3602 C      0  0  0         999     2
    8.9640    0.7667   22.1168 C      0  0  0         999     3
    9.1960    1.3850   21.1053 O      0  0  0           1  1621
    8.0966    1.2645   23.0311 N      0  0  0         999  1309
    7.4559    2.5216   22.7987 C      0  0  0         999     6
    7.7497    3.2558   21.6362 C      0  0  0         999     7
    8.7317    2.7200   20.6413 C      0  0  0         999     8
    7.1214    4.4938   21.4072 C      0  0  0         999     9
    6.1989    4.9984   22.3405 C      0  0  0         999    10
    5.9042    4.2640   23.5047 C      0  0  0         999    11
    6.5317    3.0256   23.7333 C      0  0  0         999    12
    6.2165    2.2438   24.9704 C      0  0  0         999    13
    6.3829    0.7812   24.6980 C      0  0  0         999    14
    6.7032    0.0411   25.5973 O      0  0  0           1  1823
    6.1756    0.2913   23.4518 N      0  0  0         999    16
    6.3359   -1.1068   23.1974 C      0  0  0         999    17
    6.7109   -1.9760   24.2348 C      0  0  0         999    18
    6.8617   -3.3404   23.9306 C      0  0  0         999    19
    6.6199   -3.7751   22.6115 C      0  0  0         999    20
    6.2538   -2.9389   21.6130 N      0  0  0           1  1335
    6.1187   -1.6226   21.9032 C      0  0  0         999    22
    5.6486   -0.5004   20.5999 Cl     0  0  0         999    23
   10.9654   -1.9607   21.6313 H      0  0  0         999    24
   10.6999   -0.4981   20.5834 H      0  0  0         999    25
    9.4298   -1.0887   23.2374 H      0  0  0         999    26
    7.9104    0.7681   23.8434 H      0  0  0         999    27
    8.8305    3.4130   19.8189 H      0  0  0         999    28
    9.6917    2.5909   21.1189 H      0  0  0         999    29
    8.3837    1.7676   20.2695 H      0  0  0         999    30
    7.3417    5.0411   20.5386 H      0  0  0         999    31
    5.7303    5.9222   22.1693 H      0  0  0         999    32
    5.2160    4.6404   24.2026 H      0  0  0         999    33
    6.8884    2.5397   25.7625 H      0  0  0         999    34
    5.1978    2.4403   25.2704 H      0  0  0         999    35
    5.9185    0.8887   22.7323 H      0  0  0         999    36
    6.8736   -1.6177   25.2083 H      0  0  0         999    37
    7.1498   -4.0241   24.6736 H      0  0  0         999    38
    6.7290   -4.7965   22.3938 H      0  0  0         999    39
  1  2  2  0
  1 24  1  0
  1 25  1  0
  2  3  1  0
  2 26  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  7  9  2  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 10  1  0
  9 31  1  0
 10 11  2  0
 10 32  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 13 14  1  0
 13 34  1  0
 13 35  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 36  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 18 37  1  0
 19 20  1  0
 19 38  1  0
 20 21  2  0
 20 39  1  0
 21 22  1  0
 22 23  1  0
M  END
>  <Name>  (572)
AGN-NEW-cce853d0-1
 
>  <G-TOT>  (572)
-15.516
 
>  <RESIDUE_1>  (572)
GLY(143)A
 
>  <RESIDUE_2>  (572)
GLU(166)A
 
>  <RESIDUE_3>  (572)
GLN(189)A
 
>  <original SMILES>  (572)
C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl
 
>  <ref_mols>  (572)
x0434_0
 
>  <ref_pdb>  (572)
x1093_0
 
$$$$
NIM-UNI-05f93fcc-4
  THINK    52020    3D                        NIM-UNI-05F93FCC-4(1)
 
 45 48                        999 V2000
    5.3737    2.6694   21.6070 O      0  0  0           3  1628
    4.4882    2.4528   22.3997 C      0  0  0         999     2
    4.6181    2.8538   23.6875 N      0  0  0         999     3
    3.5688    2.6134   24.6889 C      0  0  0         999     4
    4.1378    1.9521   25.9631 C      0  0  0         999     5
    5.3499    2.6459   26.4158 N      0  0  0         999     6
    5.9814    1.8304   27.6948 S      0  0  0         999     7
    7.1714    2.4932   28.1302 O      0  0  0           1  1823
    5.0305    1.7958   28.7622 O      0  0  0         999     9
    6.3963    0.1373   27.1888 C      0  0  0         999    10
    6.8549   -0.2927   25.6319 S      0  0  0         999    11
    7.0374   -1.9169   26.0189 C      0  0  0         999    12
    6.7529   -2.1641   27.3408 C      0  0  0         999    13
    6.3728   -0.9467   28.0348 C      0  0  0         999    14
    7.4594   -2.9692   25.0414 C      0  0  0         999    15
    7.7296   -2.6205   23.7064 C      0  0  0         999    16
    8.1254   -3.6087   22.7862 C      0  0  0         999    17
    8.2509   -4.9465   23.2004 C      0  0  0         999    18
    8.6285   -6.1499   22.5101 C      0  0  0         999    19
    8.5833   -7.2021   23.4237 C      0  0  0         999    20
    8.1828   -6.6696   24.6517 N      0  0  0           1   331
    7.9826   -5.2922   24.5252 C      0  0  0         999    22
    7.5857   -4.3082   25.4572 C      0  0  0         999    23
    6.3982    2.8264   25.4045 C      0  0  0         999    24
    5.8175    3.5560   24.1687 C      0  0  0         999    25
    3.2468    1.7411   21.9595 C      0  0  0         999    26
    2.9305    2.0944   20.2406 Cl     0  0  0         999    27
    2.8114    1.9720   24.2633 H      0  0  0         999    28
    3.1178    3.5576   24.9565 H      0  0  0         999    29
    3.3939    1.9861   26.7453 H      0  0  0         999    30
    4.3792    0.9213   25.7489 H      0  0  0         999    31
    6.8039   -3.1115   27.7908 H      0  0  0         999    32
    6.1135   -0.9001   29.0511 H      0  0  0         999    33
    7.6361   -1.6218   23.3959 H      0  0  0         999    34
    8.3269   -3.3470   21.7895 H      0  0  0         999    35
    8.8919   -6.2233   21.4962 H      0  0  0         999    36
    8.8085   -8.2084   23.2256 H      0  0  0         999    37
    8.0619   -7.1787   25.4684 H      0  0  0         999    38
    7.3864   -4.5735   26.4535 H      0  0  0         999    39
    7.2020    3.4141   25.8228 H      0  0  0         999    40
    6.7780    1.8607   25.1053 H      0  0  0         999    41
    6.5593    3.5770   23.3840 H      0  0  0         999    42
    5.5552    4.5678   24.4408 H      0  0  0         999    43
    3.3786    0.6770   22.0887 H      0  0  0         999    44
    2.4102    2.0751   22.5554 H      0  0  0         999    45
  1  2  2  0
  2 26  1  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6 24  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 32  1  0
 14 33  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 22  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 23  2  0
 23 39  1  0
 24 25  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 27  1  0
 26 44  1  0
 26 45  1  0
M  END
>  <Name>  (573)
NIM-UNI-05f93fcc-4
 
>  <G-TOT>  (573)
-13.356
 
>  <RESIDUE_1>  (573)
CYS(44)A
 
>  <RESIDUE_2>  (573)
GLU(166)A
 
>  <RESIDUE_3>  (573)
GLN(189)A
 
>  <original SMILES>  (573)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4cc[nH]c4c3)s2)CC1
 
>  <ref_mols>  (573)
x0769_0
 
>  <ref_pdb>  (573)
x1093_0
 
$$$$
NIM-UNI-05f93fcc-4
  THINK    52020    3D                        NIM-UNI-05F93FCC-4(1)
 
 45 48                        999 V2000
    5.3737    2.6694   21.6070 O      0  0  0           3  1628
    4.4882    2.4528   22.3997 C      0  0  0         999     2
    4.6181    2.8538   23.6875 N      0  0  0         999     3
    3.5688    2.6134   24.6889 C      0  0  0         999     4
    4.1378    1.9521   25.9631 C      0  0  0         999     5
    5.3499    2.6459   26.4158 N      0  0  0         999     6
    5.9814    1.8304   27.6948 S      0  0  0         999     7
    7.1714    2.4932   28.1302 O      0  0  0           1  1823
    5.0305    1.7958   28.7622 O      0  0  0         999     9
    6.3963    0.1373   27.1888 C      0  0  0         999    10
    6.8549   -0.2927   25.6319 S      0  0  0         999    11
    7.0374   -1.9169   26.0189 C      0  0  0         999    12
    6.7529   -2.1641   27.3408 C      0  0  0         999    13
    6.3728   -0.9467   28.0348 C      0  0  0         999    14
    7.4594   -2.9692   25.0414 C      0  0  0         999    15
    7.7296   -2.6205   23.7064 C      0  0  0         999    16
    8.1254   -3.6087   22.7862 C      0  0  0         999    17
    8.2509   -4.9465   23.2004 C      0  0  0         999    18
    8.6285   -6.1499   22.5101 C      0  0  0         999    19
    8.5833   -7.2021   23.4237 C      0  0  0         999    20
    8.1828   -6.6696   24.6517 N      0  0  0           1   331
    7.9826   -5.2922   24.5252 C      0  0  0         999    22
    7.5857   -4.3082   25.4572 C      0  0  0         999    23
    6.3982    2.8264   25.4045 C      0  0  0         999    24
    5.8175    3.5560   24.1687 C      0  0  0         999    25
    3.2468    1.7411   21.9595 C      0  0  0         999    26
    2.9305    2.0944   20.2406 Cl     0  0  0         999    27
    2.8114    1.9720   24.2633 H      0  0  0         999    28
    3.1178    3.5576   24.9565 H      0  0  0         999    29
    3.3939    1.9861   26.7453 H      0  0  0         999    30
    4.3792    0.9213   25.7489 H      0  0  0         999    31
    6.8039   -3.1115   27.7908 H      0  0  0         999    32
    6.1135   -0.9001   29.0511 H      0  0  0         999    33
    7.6361   -1.6218   23.3959 H      0  0  0         999    34
    8.3269   -3.3470   21.7895 H      0  0  0         999    35
    8.8919   -6.2233   21.4962 H      0  0  0         999    36
    8.8085   -8.2084   23.2256 H      0  0  0         999    37
    8.0619   -7.1787   25.4684 H      0  0  0         999    38
    7.3864   -4.5735   26.4535 H      0  0  0         999    39
    7.2020    3.4141   25.8228 H      0  0  0         999    40
    6.7780    1.8607   25.1053 H      0  0  0         999    41
    6.5593    3.5770   23.3840 H      0  0  0         999    42
    5.5552    4.5678   24.4408 H      0  0  0         999    43
    3.3786    0.6770   22.0887 H      0  0  0         999    44
    2.4102    2.0751   22.5554 H      0  0  0         999    45
  1  2  2  0
  2 26  1  0
  2  3  1  0
  3  4  1  0
  3 25  1  0
  4  5  1  0
  4 28  1  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  5 31  1  0
  6 24  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 10 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 32  1  0
 14 33  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 22  1  0
 19 20  2  0
 19 36  1  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 23  2  0
 23 39  1  0
 24 25  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 27  1  0
 26 44  1  0
 26 45  1  0
M  END
>  <Name>  (574)
NIM-UNI-05f93fcc-4
 
>  <G-TOT>  (574)
-13.356
 
>  <RESIDUE_1>  (574)
CYS(44)A
 
>  <RESIDUE_2>  (574)
GLU(166)A
 
>  <RESIDUE_3>  (574)
GLN(189)A
 
>  <original SMILES>  (574)
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4cc[nH]c4c3)s2)CC1
 
>  <ref_mols>  (574)
x0769_0
 
>  <ref_pdb>  (574)
x1093_0
 
$$$$
NIR-THE-c331be7a-3
  THINK    52020    3D                        NIR-THE-C331BE7A-3(1)
 
 53 56                        999 V2000
    8.3049    0.5554   17.5967 C      0  0  0         999     1
    6.8482    0.2383   17.7350 C      0  0  0         999     2
    6.4978   -0.8856   18.0087 O      0  0  0         999     3
    5.9223    1.2113   17.5521 N      0  0  0           1  1344
    4.5333    0.8972   17.6863 C      0  0  0         999     5
    3.7673    2.1203   18.1743 C      0  0  0         999     6
    4.3133    2.5415   19.5035 C      0  0  0         999     7
    5.6272    2.3726   19.9410 C      0  0  0         999     8
    5.7057    2.8986   21.2329 N      0  0  0           3  1628
    4.4588    3.4046   21.6128 C      0  0  0         999    10
    4.0056    4.0333   22.7867 C      0  0  0         999    11
    4.9519    4.2647   23.9241 C      0  1  0         999    12
    4.9156    3.0427   24.8654 C      0  0  0         999    13
    5.4125    3.3336   26.2952 N      0  0  0         999    14
    6.3047    2.5431   26.9403 C      0  0  0         999    15
    6.7470    1.5600   26.3940 O      0  0  0           1  1823
    6.7422    2.8887   28.3299 C      0  0  0         999    17
    7.1477    1.3970   29.2201 Cl     0  0  0         999    18
    4.8054    4.6028   26.9276 C      0  0  0         999    19
    4.5715    5.7150   25.9448 C      0  0  0         999    20
    4.2714    6.9731   26.4976 C      0  0  0         999    21
    3.9926    8.0653   25.6547 C      0  0  0         999    22
    4.0138    7.9000   24.2579 C      0  0  0         999    23
    4.3139    6.6407   23.7032 C      0  0  0         999    24
    4.5935    5.5488   24.5464 C      0  0  0         999    25
    2.6635    4.4450   22.8929 C      0  0  0         999    26
    2.2206    5.0619   24.0458 F      0  0  0         999    27
    1.7737    4.2281   21.8258 C      0  0  0         999    28
    2.2264    3.5990   20.6503 C      0  0  0         999    29
    3.5686    3.1879   20.5433 C      0  0  0         999    30
    8.4278    1.6005   17.3509 H      0  0  0         999    31
    8.8078    0.3447   18.5297 H      0  0  0         999    32
    8.7331   -0.0517   16.8120 H      0  0  0         999    33
    6.1999    2.1147   17.3318 H      0  0  0         999    34
    4.1417    0.5879   16.7280 H      0  0  0         999    35
    4.4150    0.0929   18.3980 H      0  0  0         999    36
    2.7207    1.8722   18.2773 H      0  0  0         999    37
    3.8807    2.9267   17.4638 H      0  0  0         999    38
    6.4122    1.9317   19.3993 H      0  0  0         999    39
    6.5047    2.9109   21.7831 H      0  0  0         999    40
    5.9507    4.3572   23.5227 H      0  0  0         999    41
    5.5157    2.2521   24.4386 H      0  0  0         999    42
    3.8948    2.6950   24.9280 H      0  0  0         999    43
    5.9418    3.4051   28.8403 H      0  0  0         999    44
    7.6120    3.5286   28.2848 H      0  0  0         999    45
    5.4626    4.9557   27.7089 H      0  0  0         999    46
    3.8574    4.3392   27.3743 H      0  0  0         999    47
    4.2553    7.0978   27.5404 H      0  0  0         999    48
    3.7688    9.0045   26.0687 H      0  0  0         999    49
    3.8056    8.7155   23.6289 H      0  0  0         999    50
    4.3293    6.5163   22.6605 H      0  0  0         999    51
    0.7723    4.5355   21.9057 H      0  0  0         999    52
    1.5623    3.4359   19.8532 H      0  0  0         999    53
  1  2  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  5 36  1  0
  6  7  1  0
  6 37  1  0
  6 38  1  0
  7  8  2  0
  7 30  1  0
  8  9  1  0
  8 39  1  0
  9 10  1  0
  9 40  1  0
 10 11  1  0
 10 30  2  0
 11 12  1  0
 11 26  2  0
 12 13  1  0
 12 25  1  0
 12 41  1  0
 13 14  1  0
 13 42  1  0
 13 43  1  0
 14 15  1  0
 14 19  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 17 44  1  0
 17 45  1  0
 19 20  1  0
 19 46  1  0
 19 47  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 48  1  0
 22 23  1  0
 22 49  1  0
 23 24  2  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 26 28  1  0
 26 27  1  0
 28 29  2  0
 28 52  1  0
 29 30  1  0
 29 53  1  0
M  END
>  <Name>  (575)
NIR-THE-c331be7a-3
 
>  <G-TOT>  (575)
-4.212
 
>  <RESIDUE_1>  (575)
SER(144)A
 
>  <RESIDUE_2>  (575)
GLU(166)A
 
>  <RESIDUE_3>  (575)
GLN(189)A
 
>  <original SMILES>  (575)
CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12
 
>  <ref_mols>  (575)
x0104_0,x0195_0,x0305_0,x0874_0,x1420_0
 
>  <ref_pdb>  (575)
x1093_0
 
$$$$
