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)

$$$$
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>  (2)
GAB-REV-4a4e2ff3-15
 
>  <G-TOT>  (2)
-53.074
 
>  <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(CNc3cc4ccccc4[nH]3)cc(F)cc12
 
>  <ref_mols>  (2)
x0104_0
 
>  <ref_pdb>  (2)
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>  (3)
TAM-UNI-c140e31a-6
 
>  <G-TOT>  (3)
-52.244
 
>  <RESIDUE_1>  (3)
HIS(41)A
 
>  <RESIDUE_2>  (3)
SER(144)A
 
>  <RESIDUE_3>  (3)
GLU(166)A
 
>  <original SMILES>  (3)
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (3)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (3)
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>  (4)
GAB-REV-4a4e2ff3-1
 
>  <G-TOT>  (4)
-51.76
 
>  <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(Cc3cccc(-c4ccn[nH]4)c3)cc(F)cc12
 
>  <ref_mols>  (4)
x0104_0
 
>  <ref_pdb>  (4)
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>  (5)
TAM-UNI-c140e31a-2
 
>  <G-TOT>  (5)
-51.138
 
>  <RESIDUE_1>  (5)
ASN(142)A
 
>  <RESIDUE_2>  (5)
GLY(143)A
 
>  <RESIDUE_3>  (5)
GLN(189)A
 
>  <original SMILES>  (5)
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12
 
>  <ref_mols>  (5)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (5)
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>  (6)
BEN-VAN-d2b455e2-19
 
>  <G-TOT>  (6)
-49.918
 
>  <RESIDUE_1>  (6)
ASN(142)A
 
>  <RESIDUE_2>  (6)
GLY(143)A
 
>  <RESIDUE_3>  (6)
GLN(189)A
 
>  <original SMILES>  (6)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (6)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (6)
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>  (7)
TAM-UNI-c140e31a-8
 
>  <G-TOT>  (7)
-49.376
 
>  <RESIDUE_1>  (7)
HIS(41)A
 
>  <RESIDUE_2>  (7)
SER(144)A
 
>  <RESIDUE_3>  (7)
GLU(166)A
 
>  <original SMILES>  (7)
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2
 
>  <ref_mols>  (7)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (7)
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>  (8)
GAB-REV-4a4e2ff3-3
 
>  <G-TOT>  (8)
-48.761
 
>  <RESIDUE_1>  (8)
ASN(142)A
 
>  <RESIDUE_2>  (8)
GLY(143)A
 
>  <RESIDUE_3>  (8)
GLN(189)A
 
>  <original SMILES>  (8)
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12
 
>  <ref_mols>  (8)
x0104_0
 
>  <ref_pdb>  (8)
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>  (9)
ROB-UNI-b2e39629-9
 
>  <G-TOT>  (9)
-46.869
 
>  <RESIDUE_1>  (9)
HIS(41)A
 
>  <RESIDUE_2>  (9)
ASN(142)A
 
>  <RESIDUE_3>  (9)
GLU(166)A
 
>  <original SMILES>  (9)
CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12
 
>  <ref_mols>  (9)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (9)
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>  (10)
SIM-DEM-5935bd74-4
 
>  <G-TOT>  (10)
-46.241
 
>  <RESIDUE_1>  (10)
HIS(41)A
 
>  <RESIDUE_2>  (10)
ASN(142)A
 
>  <RESIDUE_3>  (10)
GLN(189)A
 
>  <original SMILES>  (10)
CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1
 
>  <ref_mols>  (10)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (10)
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>  (11)
MAR-UNI-c84db004-19
 
>  <G-TOT>  (11)
-45.724
 
>  <RESIDUE_1>  (11)
ASN(142)A
 
>  <RESIDUE_2>  (11)
GLU(166)A
 
>  <RESIDUE_3>  (11)
GLN(189)A
 
>  <original SMILES>  (11)
CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
 
>  <ref_mols>  (11)
x0072_0
 
>  <ref_pdb>  (11)
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>  (12)
CHA-MCP-85291e1d-3
 
>  <G-TOT>  (12)
-45.695
 
>  <RESIDUE_1>  (12)
ASN(142)A
 
>  <RESIDUE_2>  (12)
GLY(143)A
 
>  <RESIDUE_3>  (12)
GLU(166)A
 
>  <original SMILES>  (12)
COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1
 
>  <ref_mols>  (12)
x0104_0,x0107_0
 
>  <ref_pdb>  (12)
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>  (13)
CHR-SOS-e960e883-5
 
>  <G-TOT>  (13)
-45.65
 
>  <RESIDUE_1>  (13)
HIS(41)A
 
>  <RESIDUE_2>  (13)
ASN(142)A
 
>  <RESIDUE_3>  (13)
GLU(166)A
 
>  <original SMILES>  (13)
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1
 
>  <ref_mols>  (13)
x0678_0,x0946_0
 
>  <ref_pdb>  (13)
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>  (14)
TAM-UNI-c140e31a-14
 
>  <G-TOT>  (14)
-45.643
 
>  <RESIDUE_1>  (14)
CYS(44)A
 
>  <RESIDUE_2>  (14)
SER(144)A
 
>  <RESIDUE_3>  (14)
GLU(166)A
 
>  <original SMILES>  (14)
NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1
 
>  <ref_mols>  (14)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (14)
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>  (15)
CON-WAB-0566ad60-1
 
>  <G-TOT>  (15)
-45.602
 
>  <RESIDUE_1>  (15)
HIS(41)A
 
>  <RESIDUE_2>  (15)
SER(144)A
 
>  <RESIDUE_3>  (15)
GLU(166)A
 
>  <original SMILES>  (15)
O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCC(=O)C2)CC(=O)C3)CC1
 
>  <ref_mols>  (15)
x0387_0,x0678_0
 
>  <ref_pdb>  (15)
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>  (16)
TRY-UNI-bbd40bb4-6
 
>  <G-TOT>  (16)
-45.364
 
>  <RESIDUE_1>  (16)
GLY(143)A
 
>  <RESIDUE_2>  (16)
SER(144)A
 
>  <RESIDUE_3>  (16)
GLU(166)A
 
>  <original SMILES>  (16)
Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1
 
>  <ref_mols>  (16)
x0104_0,x0161_0,x0195_0,x0305_0,x0387_0,x0678_0,x1382_0
 
>  <ref_pdb>  (16)
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>  (17)
CHR-SOS-54d5cf3e-3
 
>  <G-TOT>  (17)
-45.204
 
>  <RESIDUE_1>  (17)
ASN(142)A
 
>  <RESIDUE_2>  (17)
SER(144)A
 
>  <RESIDUE_3>  (17)
GLU(166)A
 
>  <original SMILES>  (17)
O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (17)
x0678_0,x0946_0
 
>  <ref_pdb>  (17)
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>  (18)
ROB-UNI-b2e39629-8
 
>  <G-TOT>  (18)
-45.2
 
>  <RESIDUE_1>  (18)
HIS(41)A
 
>  <RESIDUE_2>  (18)
GLU(166)A
 
>  <RESIDUE_3>  (18)
GLN(189)A
 
>  <original SMILES>  (18)
CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21
 
>  <ref_mols>  (18)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (18)
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>  (19)
CHA-MCP-85291e1d-1
 
>  <G-TOT>  (19)
-44.98
 
>  <RESIDUE_1>  (19)
HIS(41)A
 
>  <RESIDUE_2>  (19)
ASN(142)A
 
>  <RESIDUE_3>  (19)
SER(144)A
 
>  <original SMILES>  (19)
CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (19)
x0104_0,x0107_0
 
>  <ref_pdb>  (19)
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>  (20)
GAB-REV-df64cf17-6
 
>  <G-TOT>  (20)
-44.892
 
>  <RESIDUE_1>  (20)
ASN(142)A
 
>  <RESIDUE_2>  (20)
GLY(143)A
 
>  <RESIDUE_3>  (20)
GLN(189)A
 
>  <original SMILES>  (20)
CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1
 
>  <ref_mols>  (20)
x0305_0
 
>  <ref_pdb>  (20)
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>  (21)
TAM-UNI-c140e31a-12
 
>  <G-TOT>  (21)
-44.888
 
>  <RESIDUE_1>  (21)
CYS(44)A
 
>  <RESIDUE_2>  (21)
SER(144)A
 
>  <RESIDUE_3>  (21)
GLU(166)A
 
>  <original SMILES>  (21)
NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1
 
>  <ref_mols>  (21)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (21)
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>  (22)
SIM-DEM-5935bd74-2
 
>  <G-TOT>  (22)
-44.878
 
>  <RESIDUE_1>  (22)
HIS(41)A
 
>  <RESIDUE_2>  (22)
GLY(143)A
 
>  <RESIDUE_3>  (22)
GLU(166)A
 
>  <original SMILES>  (22)
CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1
 
>  <ref_mols>  (22)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (22)
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>  (23)
ADA-UNI-f8e79267-9
 
>  <G-TOT>  (23)
-44.777
 
>  <RESIDUE_1>  (23)
SER(144)A
 
>  <RESIDUE_2>  (23)
GLU(166)A
 
>  <RESIDUE_3>  (23)
GLN(189)A
 
>  <original SMILES>  (23)
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (23)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (23)
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>  (24)
CHR-SOS-54d5cf3e-8
 
>  <G-TOT>  (24)
-44.741
 
>  <RESIDUE_1>  (24)
ASN(142)A
 
>  <RESIDUE_2>  (24)
SER(144)A
 
>  <RESIDUE_3>  (24)
GLU(166)A
 
>  <original SMILES>  (24)
Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1
 
>  <ref_mols>  (24)
x0678_0,x0946_0
 
>  <ref_pdb>  (24)
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>  (25)
PHI-UNK-c3ab17cb-1
 
>  <G-TOT>  (25)
-44.687
 
>  <RESIDUE_1>  (25)
HIS(41)A
 
>  <RESIDUE_2>  (25)
SER(144)A
 
>  <RESIDUE_3>  (25)
GLN(189)A
 
>  <original SMILES>  (25)
N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1
 
>  <ref_mols>  (25)
x0104_0,x1093_0,x1249_0
 
>  <ref_pdb>  (25)
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>  (26)
CHR-SOS-b301fc01-2
 
>  <G-TOT>  (26)
-44.67
 
>  <RESIDUE_1>  (26)
HIS(41)A
 
>  <RESIDUE_2>  (26)
SER(144)A
 
>  <RESIDUE_3>  (26)
GLU(166)A
 
>  <original SMILES>  (26)
O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (26)
x0678_0,x0946_0
 
>  <ref_pdb>  (26)
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>  (27)
TRY-UNI-9f475305-4
 
>  <G-TOT>  (27)
-44.603
 
>  <RESIDUE_1>  (27)
SER(144)A
 
>  <RESIDUE_2>  (27)
GLU(166)A
 
>  <RESIDUE_3>  (27)
GLN(189)A
 
>  <original SMILES>  (27)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1
 
>  <ref_mols>  (27)
x0104_0,x0161_0
 
>  <ref_pdb>  (27)
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>  (28)
ROB-UNI-b2e39629-6
 
>  <G-TOT>  (28)
-44.592
 
>  <RESIDUE_1>  (28)
HIS(41)A
 
>  <RESIDUE_2>  (28)
ASN(142)A
 
>  <RESIDUE_3>  (28)
GLU(166)A
 
>  <original SMILES>  (28)
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12
 
>  <ref_mols>  (28)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (28)
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>  (29)
NAU-LAT-81109c57-3
 
>  <G-TOT>  (29)
-44.59
 
>  <RESIDUE_1>  (29)
HIS(41)A
 
>  <RESIDUE_2>  (29)
ASN(142)A
 
>  <RESIDUE_3>  (29)
GLN(189)A
 
>  <original SMILES>  (29)
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12
 
>  <ref_mols>  (29)
x0104_0
 
>  <ref_pdb>  (29)
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>  (30)
BEN-VAN-d2b455e2-18
 
>  <G-TOT>  (30)
-44.561
 
>  <RESIDUE_1>  (30)
ASN(142)A
 
>  <RESIDUE_2>  (30)
GLY(143)A
 
>  <RESIDUE_3>  (30)
GLN(189)A
 
>  <original SMILES>  (30)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1
 
>  <ref_mols>  (30)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (30)
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>  (31)
ELE-IMP-dfb36048-1
 
>  <G-TOT>  (31)
-44.556
 
>  <RESIDUE_1>  (31)
HIS(41)A
 
>  <RESIDUE_2>  (31)
ASN(142)A
 
>  <RESIDUE_3>  (31)
GLN(189)A
 
>  <original SMILES>  (31)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (31)
x0072_0,x0104_0,x0161_0
 
>  <ref_pdb>  (31)
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>  (32)
PET-SGC-f818f65b-1
 
>  <G-TOT>  (32)
-44.556
 
>  <RESIDUE_1>  (32)
HIS(41)A
 
>  <RESIDUE_2>  (32)
ASN(142)A
 
>  <RESIDUE_3>  (32)
GLN(189)A
 
>  <original SMILES>  (32)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (32)
x0072_0,x0104_0
 
>  <ref_pdb>  (32)
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>  (33)
TAM-UNI-c140e31a-15
 
>  <G-TOT>  (33)
-44.556
 
>  <RESIDUE_1>  (33)
HIS(41)A
 
>  <RESIDUE_2>  (33)
ASN(142)A
 
>  <RESIDUE_3>  (33)
GLN(189)A
 
>  <original SMILES>  (33)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (33)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (33)
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>  (34)
SIM-DEM-265738e1-1
 
>  <G-TOT>  (34)
-44.556
 
>  <RESIDUE_1>  (34)
HIS(41)A
 
>  <RESIDUE_2>  (34)
ASN(142)A
 
>  <RESIDUE_3>  (34)
GLN(189)A
 
>  <original SMILES>  (34)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (34)
x0072_0,x0104_0
 
>  <ref_pdb>  (34)
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>  (35)
SAM-UNK-903735bd-2
 
>  <G-TOT>  (35)
-44.556
 
>  <RESIDUE_1>  (35)
HIS(41)A
 
>  <RESIDUE_2>  (35)
ASN(142)A
 
>  <RESIDUE_3>  (35)
GLN(189)A
 
>  <original SMILES>  (35)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
 
>  <ref_mols>  (35)
x0072_0,x0104_0,x0387_0
 
>  <ref_pdb>  (35)
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>  (36)
LON-WEI-adc59df6-36
 
>  <G-TOT>  (36)
-44.493
 
>  <RESIDUE_1>  (36)
GLY(143)A
 
>  <RESIDUE_2>  (36)
GLU(166)A
 
>  <RESIDUE_3>  (36)
GLN(189)A
 
>  <original SMILES>  (36)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1
 
>  <ref_mols>  (36)
x0072_0
 
>  <ref_pdb>  (36)
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>  (37)
AGN-NEW-c7b24fe3-3
 
>  <G-TOT>  (37)
-44.136
 
>  <RESIDUE_1>  (37)
GLY(143)A
 
>  <RESIDUE_2>  (37)
SER(144)A
 
>  <RESIDUE_3>  (37)
GLU(166)A
 
>  <original SMILES>  (37)
Cc1cccc(CC(=O)Nc2cccnc2C#N)c1
 
>  <ref_mols>  (37)
x0434_0
 
>  <ref_pdb>  (37)
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>  (38)
WIL-NOV-649f4ed0-1
 
>  <G-TOT>  (38)
-44.013
 
>  <RESIDUE_1>  (38)
CYS(44)A
 
>  <RESIDUE_2>  (38)
ASN(142)A
 
>  <RESIDUE_3>  (38)
GLU(166)A
 
>  <original SMILES>  (38)
N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1
 
>  <ref_mols>  (38)
x1086_0
 
>  <ref_pdb>  (38)
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>  (39)
TRY-UNI-9f475305-1
 
>  <G-TOT>  (39)
-43.992
 
>  <RESIDUE_1>  (39)
ASN(142)A
 
>  <RESIDUE_2>  (39)
SER(144)A
 
>  <RESIDUE_3>  (39)
GLU(166)A
 
>  <original SMILES>  (39)
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1
 
>  <ref_mols>  (39)
x0104_0,x0161_0
 
>  <ref_pdb>  (39)
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>  (40)
MAR-UNI-c84db004-16
 
>  <G-TOT>  (40)
-43.939
 
>  <RESIDUE_1>  (40)
GLY(143)A
 
>  <RESIDUE_2>  (40)
SER(144)A
 
>  <RESIDUE_3>  (40)
GLN(189)A
 
>  <original SMILES>  (40)
Cc1cc(O)c2c(c1)C1(O)CC(C2=O)C2=C1C(=O)c1c(O)cccc1C2=O
 
>  <ref_mols>  (40)
x0072_0
 
>  <ref_pdb>  (40)
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>  (41)
BAR-COM-4e090d3a-33
 
>  <G-TOT>  (41)
-43.898
 
>  <RESIDUE_1>  (41)
GLY(143)A
 
>  <RESIDUE_2>  (41)
GLU(166)A
 
>  <RESIDUE_3>  (41)
GLN(189)A
 
>  <original SMILES>  (41)
CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1
 
>  <ref_mols>  (41)
x0434_0
 
>  <ref_pdb>  (41)
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>  (42)
MAK-UNK-1cb0e944-3
 
>  <G-TOT>  (42)
-43.768
 
>  <RESIDUE_1>  (42)
CYS(44)A
 
>  <RESIDUE_2>  (42)
SER(144)A
 
>  <RESIDUE_3>  (42)
GLU(166)A
 
>  <original SMILES>  (42)
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1
 
>  <ref_mols>  (42)
x0195_0,x0387_0
 
>  <ref_pdb>  (42)
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>  (43)
MAK-UNK-5e88aa6a-5
 
>  <G-TOT>  (43)
-43.768
 
>  <RESIDUE_1>  (43)
CYS(44)A
 
>  <RESIDUE_2>  (43)
SER(144)A
 
>  <RESIDUE_3>  (43)
GLU(166)A
 
>  <original SMILES>  (43)
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1
 
>  <ref_mols>  (43)
x0195_0,x0387_0
 
>  <ref_pdb>  (43)
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>  (44)
ANT-DIA-b7f58f21-9
 
>  <G-TOT>  (44)
-43.54
 
>  <RESIDUE_1>  (44)
HIS(41)A
 
>  <RESIDUE_2>  (44)
ASN(142)A
 
>  <RESIDUE_3>  (44)
GLU(166)A
 
>  <original SMILES>  (44)
CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1
 
>  <ref_mols>  (44)
x0072_0,x0305_0,x0387_0
 
>  <ref_pdb>  (44)
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>  (45)
NIC-BIO-7d400292-1
 
>  <G-TOT>  (45)
-43.523
 
>  <RESIDUE_1>  (45)
HIS(41)A
 
>  <RESIDUE_2>  (45)
ASN(142)A
 
>  <RESIDUE_3>  (45)
SER(144)A
 
>  <original SMILES>  (45)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr
 
>  <ref_mols>  (45)
x0967_0
 
>  <ref_pdb>  (45)
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>  (46)
BAR-COM-4e090d3a-53
 
>  <G-TOT>  (46)
-43.49
 
>  <RESIDUE_1>  (46)
HIS(41)A
 
>  <RESIDUE_2>  (46)
SER(144)A
 
>  <RESIDUE_3>  (46)
GLU(166)A
 
>  <original SMILES>  (46)
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1
 
>  <ref_mols>  (46)
x0434_0
 
>  <ref_pdb>  (46)
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>  (47)
CHA-KIN-ceadbd93-3
 
>  <G-TOT>  (47)
-43.444
 
>  <RESIDUE_1>  (47)
GLY(143)A
 
>  <RESIDUE_2>  (47)
SER(144)A
 
>  <RESIDUE_3>  (47)
GLU(166)A
 
>  <original SMILES>  (47)
O=C(Nc1cnccc1CO)C(O)C1CCCCC1
 
>  <ref_mols>  (47)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (47)
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>  (48)
NIC-BIO-7d400292-4
 
>  <G-TOT>  (48)
-43.289
 
>  <RESIDUE_1>  (48)
SER(144)A
 
>  <RESIDUE_2>  (48)
GLU(166)A
 
>  <RESIDUE_3>  (48)
GLN(189)A
 
>  <original SMILES>  (48)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC1CCN(C)CC1
 
>  <ref_mols>  (48)
x0967_0
 
>  <ref_pdb>  (48)
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>  (49)
CHA-MCP-85291e1d-4
 
>  <G-TOT>  (49)
-43.223
 
>  <RESIDUE_1>  (49)
ASN(142)A
 
>  <RESIDUE_2>  (49)
SER(144)A
 
>  <RESIDUE_3>  (49)
GLU(166)A
 
>  <original SMILES>  (49)
NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1
 
>  <ref_mols>  (49)
x0104_0,x0107_0
 
>  <ref_pdb>  (49)
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>  (50)
SCO-VAN-260d9628-6
 
>  <G-TOT>  (50)
-43.105
 
>  <RESIDUE_1>  (50)
ASN(142)A
 
>  <RESIDUE_2>  (50)
SER(144)A
 
>  <RESIDUE_3>  (50)
GLU(166)A
 
>  <original SMILES>  (50)
COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1
 
>  <ref_mols>  (50)
x0072_0,x0397_0
 
>  <ref_pdb>  (50)
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>  (51)
WIL-NOV-649f4ed0-5
 
>  <G-TOT>  (51)
-43.041
 
>  <RESIDUE_1>  (51)
CYS(44)A
 
>  <RESIDUE_2>  (51)
ASN(142)A
 
>  <RESIDUE_3>  (51)
GLU(166)A
 
>  <original SMILES>  (51)
CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O
 
>  <ref_mols>  (51)
x1086_0
 
>  <ref_pdb>  (51)
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>  (52)
NIC-BIO-7d400292-3
 
>  <G-TOT>  (52)
-42.899
 
>  <RESIDUE_1>  (52)
CYS(44)A
 
>  <RESIDUE_2>  (52)
GLY(143)A
 
>  <RESIDUE_3>  (52)
GLN(189)A
 
>  <original SMILES>  (52)
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1
 
>  <ref_mols>  (52)
x0967_0
 
>  <ref_pdb>  (52)
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>  (53)
SAM-UNI-7fd13e32-1
 
>  <G-TOT>  (53)
-42.884
 
>  <RESIDUE_1>  (53)
HIS(41)A
 
>  <RESIDUE_2>  (53)
ASN(142)A
 
>  <RESIDUE_3>  (53)
GLU(166)A
 
>  <original SMILES>  (53)
CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O
 
>  <ref_mols>  (53)
x0072_0,x0104_0
 
>  <ref_pdb>  (53)
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>  (54)
PAU-UNI-589039f7-1
 
>  <G-TOT>  (54)
-42.864
 
>  <RESIDUE_1>  (54)
HIS(41)A
 
>  <RESIDUE_2>  (54)
GLU(166)A
 
>  <RESIDUE_3>  (54)
GLN(189)A
 
>  <original SMILES>  (54)
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O
 
>  <ref_mols>  (54)
x0072_0
 
>  <ref_pdb>  (54)
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>  (55)
PET-SGC-83d43576-1
 
>  <G-TOT>  (55)
-42.8
 
>  <RESIDUE_1>  (55)
HIS(41)A
 
>  <RESIDUE_2>  (55)
ASN(142)A
 
>  <RESIDUE_3>  (55)
GLU(166)A
 
>  <original SMILES>  (55)
Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br
 
>  <ref_mols>  (55)
x0107_0,x0946_0
 
>  <ref_pdb>  (55)
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>  (56)
KTA-UNK-96ef4e68-1
 
>  <G-TOT>  (56)
-42.77
 
>  <RESIDUE_1>  (56)
GLY(143)A
 
>  <RESIDUE_2>  (56)
SER(144)A
 
>  <RESIDUE_3>  (56)
GLN(189)A
 
>  <original SMILES>  (56)
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
 
>  <ref_mols>  (56)
x0072_0
 
>  <ref_pdb>  (56)
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>  (57)
AAR-POS-fca48359-15
 
>  <G-TOT>  (57)
-42.77
 
>  <RESIDUE_1>  (57)
GLY(143)A
 
>  <RESIDUE_2>  (57)
SER(144)A
 
>  <RESIDUE_3>  (57)
GLN(189)A
 
>  <original SMILES>  (57)
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
 
>  <ref_mols>  (57)
x0072_0
 
>  <ref_pdb>  (57)
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>  (58)
CHA-KIN-ceadbd93-5
 
>  <G-TOT>  (58)
-42.682
 
>  <RESIDUE_1>  (58)
GLY(143)A
 
>  <RESIDUE_2>  (58)
SER(144)A
 
>  <RESIDUE_3>  (58)
GLU(166)A
 
>  <original SMILES>  (58)
N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1
 
>  <ref_mols>  (58)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (58)
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>  (59)
MED-UNK-28939ac5-10
 
>  <G-TOT>  (59)
-42.675
 
>  <RESIDUE_1>  (59)
CYS(44)A
 
>  <RESIDUE_2>  (59)
ASN(142)A
 
>  <RESIDUE_3>  (59)
GLU(166)A
 
>  <original SMILES>  (59)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1
 
>  <ref_mols>  (59)
x0874_0
 
>  <ref_pdb>  (59)
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>  (60)
TAM-UNI-c140e31a-13
 
>  <G-TOT>  (60)
-42.659
 
>  <RESIDUE_1>  (60)
HIS(41)A
 
>  <RESIDUE_2>  (60)
ASN(142)A
 
>  <RESIDUE_3>  (60)
GLN(189)A
 
>  <original SMILES>  (60)
NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2
 
>  <ref_mols>  (60)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (60)
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>  (61)
MED-UNK-28939ac5-13
 
>  <G-TOT>  (61)
-42.523
 
>  <RESIDUE_1>  (61)
CYS(44)A
 
>  <RESIDUE_2>  (61)
ASN(142)A
 
>  <RESIDUE_3>  (61)
GLU(166)A
 
>  <original SMILES>  (61)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1
 
>  <ref_mols>  (61)
x0874_0
 
>  <ref_pdb>  (61)
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>  (62)
GAB-REV-4a4e2ff3-13
 
>  <G-TOT>  (62)
-42.489
 
>  <RESIDUE_1>  (62)
ASN(142)A
 
>  <RESIDUE_2>  (62)
GLY(143)A
 
>  <RESIDUE_3>  (62)
GLN(189)A
 
>  <original SMILES>  (62)
CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12
 
>  <ref_mols>  (62)
x0104_0
 
>  <ref_pdb>  (62)
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>  (63)
TAM-UNI-c140e31a-7
 
>  <G-TOT>  (63)
-42.477
 
>  <RESIDUE_1>  (63)
HIS(41)A
 
>  <RESIDUE_2>  (63)
ASN(142)A
 
>  <RESIDUE_3>  (63)
GLU(166)A
 
>  <original SMILES>  (63)
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2
 
>  <ref_mols>  (63)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (63)
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>  (64)
CHR-SOS-b301fc01-7
 
>  <G-TOT>  (64)
-42.388
 
>  <RESIDUE_1>  (64)
SER(144)A
 
>  <RESIDUE_2>  (64)
GLU(166)A
 
>  <RESIDUE_3>  (64)
GLN(189)A
 
>  <original SMILES>  (64)
O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (64)
x0678_0,x0946_0
 
>  <ref_pdb>  (64)
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>  (65)
ROB-UNI-b2e39629-7
 
>  <G-TOT>  (65)
-42.37
 
>  <RESIDUE_1>  (65)
HIS(41)A
 
>  <RESIDUE_2>  (65)
GLU(166)A
 
>  <RESIDUE_3>  (65)
GLN(189)A
 
>  <original SMILES>  (65)
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12
 
>  <ref_mols>  (65)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (65)
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>  (66)
SIM-DEM-5935bd74-7
 
>  <G-TOT>  (66)
-42.356
 
>  <RESIDUE_1>  (66)
HIS(41)A
 
>  <RESIDUE_2>  (66)
GLY(143)A
 
>  <RESIDUE_3>  (66)
GLU(166)A
 
>  <original SMILES>  (66)
CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21
 
>  <ref_mols>  (66)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (66)
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>  (67)
ROB-UNI-b2e39629-11
 
>  <G-TOT>  (67)
-42.329
 
>  <RESIDUE_1>  (67)
GLY(143)A
 
>  <RESIDUE_2>  (67)
SER(144)A
 
>  <RESIDUE_3>  (67)
GLU(166)A
 
>  <original SMILES>  (67)
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12
 
>  <ref_mols>  (67)
x0072_0,x0104_0,x0305_0,x0748_0,x1249_0
 
>  <ref_pdb>  (67)
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>  (68)
BAR-COM-4e090d3a-21
 
>  <G-TOT>  (68)
-42.298
 
>  <RESIDUE_1>  (68)
ASN(142)A
 
>  <RESIDUE_2>  (68)
GLY(143)A
 
>  <RESIDUE_3>  (68)
GLU(166)A
 
>  <original SMILES>  (68)
NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1
 
>  <ref_mols>  (68)
x0434_0
 
>  <ref_pdb>  (68)
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>  (69)
GAB-REV-df64cf17-5
 
>  <G-TOT>  (69)
-42.272
 
>  <RESIDUE_1>  (69)
ASN(142)A
 
>  <RESIDUE_2>  (69)
GLY(143)A
 
>  <RESIDUE_3>  (69)
GLN(189)A
 
>  <original SMILES>  (69)
CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1
 
>  <ref_mols>  (69)
x0305_0
 
>  <ref_pdb>  (69)
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>  (70)
ERI-UCB-fbdd3ea1-19
 
>  <G-TOT>  (70)
-42.065
 
>  <RESIDUE_1>  (70)
ASN(142)A
 
>  <RESIDUE_2>  (70)
GLU(166)A
 
>  <RESIDUE_3>  (70)
GLN(189)A
 
>  <original SMILES>  (70)
C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (70)
x0072_0
 
>  <ref_pdb>  (70)
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>  (71)
JOH-CHE-3504ac3d-2
 
>  <G-TOT>  (71)
-41.938
 
>  <RESIDUE_1>  (71)
HIS(41)A
 
>  <RESIDUE_2>  (71)
GLU(166)A
 
>  <RESIDUE_3>  (71)
GLN(189)A
 
>  <original SMILES>  (71)
CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12
 
>  <ref_mols>  (71)
x0072_0,x0104_0,x0991_0
 
>  <ref_pdb>  (71)
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>  (72)
CHA-KIN-ceadbd93-2
 
>  <G-TOT>  (72)
-41.875
 
>  <RESIDUE_1>  (72)
GLY(143)A
 
>  <RESIDUE_2>  (72)
SER(144)A
 
>  <RESIDUE_3>  (72)
GLU(166)A
 
>  <original SMILES>  (72)
O=C(CC1CCCCC1)Nc1cnccc1CO
 
>  <ref_mols>  (72)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (72)
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>  (73)
AGN-NEW-c7b24fe3-4
 
>  <G-TOT>  (73)
-41.853
 
>  <RESIDUE_1>  (73)
GLY(143)A
 
>  <RESIDUE_2>  (73)
SER(144)A
 
>  <RESIDUE_3>  (73)
GLU(166)A
 
>  <original SMILES>  (73)
N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1
 
>  <ref_mols>  (73)
x0434_0
 
>  <ref_pdb>  (73)
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>  (74)
BEN-DND-61647d40-6
 
>  <G-TOT>  (74)
-41.76
 
>  <RESIDUE_1>  (74)
HIS(41)A
 
>  <RESIDUE_2>  (74)
SER(144)A
 
>  <RESIDUE_3>  (74)
GLU(166)A
 
>  <original SMILES>  (74)
N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1
 
>  <ref_mols>  (74)
x0072_0
 
>  <ref_pdb>  (74)
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>  (75)
MED-UNK-7e7dab56-4
 
>  <G-TOT>  (75)
-41.754
 
>  <RESIDUE_1>  (75)
ASN(142)A
 
>  <RESIDUE_2>  (75)
SER(144)A
 
>  <RESIDUE_3>  (75)
GLU(166)A
 
>  <original SMILES>  (75)
CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
 
>  <ref_mols>  (75)
x0946_0
 
>  <ref_pdb>  (75)
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>  (76)
LON-WEI-adc59df6-1
 
>  <G-TOT>  (76)
-41.724
 
>  <RESIDUE_1>  (76)
GLY(143)A
 
>  <RESIDUE_2>  (76)
GLU(166)A
 
>  <RESIDUE_3>  (76)
GLN(189)A
 
>  <original SMILES>  (76)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1
 
>  <ref_mols>  (76)
x0072_0
 
>  <ref_pdb>  (76)
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>  (77)
PET-SGC-01d224dd-1
 
>  <G-TOT>  (77)
-41.664
 
>  <RESIDUE_1>  (77)
SER(144)A
 
>  <RESIDUE_2>  (77)
GLU(166)A
 
>  <RESIDUE_3>  (77)
GLN(189)A
 
>  <original SMILES>  (77)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1
 
>  <ref_mols>  (77)
x0107_0,x0395_0
 
>  <ref_pdb>  (77)
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>  (78)
TRY-UNI-9f475305-5
 
>  <G-TOT>  (78)
-41.664
 
>  <RESIDUE_1>  (78)
SER(144)A
 
>  <RESIDUE_2>  (78)
GLU(166)A
 
>  <RESIDUE_3>  (78)
GLN(189)A
 
>  <original SMILES>  (78)
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1
 
>  <ref_mols>  (78)
x0104_0,x0161_0
 
>  <ref_pdb>  (78)
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>  (79)
GAB-REV-4a4e2ff3-21
 
>  <G-TOT>  (79)
-41.617
 
>  <RESIDUE_1>  (79)
ASN(142)A
 
>  <RESIDUE_2>  (79)
GLY(143)A
 
>  <RESIDUE_3>  (79)
GLN(189)A
 
>  <original SMILES>  (79)
CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12
 
>  <ref_mols>  (79)
x0104_0
 
>  <ref_pdb>  (79)
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>  (80)
ZAC-WAB-2baeb60f-1
 
>  <G-TOT>  (80)
-41.562
 
>  <RESIDUE_1>  (80)
HIS(41)A
 
>  <RESIDUE_2>  (80)
ASN(142)A
 
>  <RESIDUE_3>  (80)
GLU(166)A
 
>  <original SMILES>  (80)
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1
 
>  <ref_mols>  (80)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (80)
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>  (81)
ZAC-WAB-d55a3c2e-1
 
>  <G-TOT>  (81)
-41.562
 
>  <RESIDUE_1>  (81)
HIS(41)A
 
>  <RESIDUE_2>  (81)
ASN(142)A
 
>  <RESIDUE_3>  (81)
GLU(166)A
 
>  <original SMILES>  (81)
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1
 
>  <ref_mols>  (81)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (81)
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>  (82)
TAM-UNI-c140e31a-16
 
>  <G-TOT>  (82)
-41.551
 
>  <RESIDUE_1>  (82)
CYS(44)A
 
>  <RESIDUE_2>  (82)
ASN(142)A
 
>  <RESIDUE_3>  (82)
GLU(166)A
 
>  <original SMILES>  (82)
CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12
 
>  <ref_mols>  (82)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (82)
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>  (83)
CHR-SOS-70e4c98a-11
 
>  <G-TOT>  (83)
-41.504
 
>  <RESIDUE_1>  (83)
CYS(44)A
 
>  <RESIDUE_2>  (83)
SER(144)A
 
>  <RESIDUE_3>  (83)
GLU(166)A
 
>  <original SMILES>  (83)
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1
 
>  <ref_mols>  (83)
x0107_0,x0161_0,x0195_0,x0678_0,x0946_0
 
>  <ref_pdb>  (83)
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>  (84)
LON-WEI-adc59df6-90
 
>  <G-TOT>  (84)
-41.446
 
>  <RESIDUE_1>  (84)
SER(144)A
 
>  <RESIDUE_2>  (84)
GLU(166)A
 
>  <RESIDUE_3>  (84)
GLN(189)A
 
>  <original SMILES>  (84)
C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (84)
x0072_0
 
>  <ref_pdb>  (84)
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>  (85)
NIC-BIO-ec630548-3
 
>  <G-TOT>  (85)
-41.371
 
>  <RESIDUE_1>  (85)
GLY(143)A
 
>  <RESIDUE_2>  (85)
SER(144)A
 
>  <RESIDUE_3>  (85)
GLU(166)A
 
>  <original SMILES>  (85)
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
 
>  <ref_mols>  (85)
x1093_0
 
>  <ref_pdb>  (85)
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>  (86)
SAL-INS-cba98abe-9
 
>  <G-TOT>  (86)
-41.357
 
>  <RESIDUE_1>  (86)
ASN(142)A
 
>  <RESIDUE_2>  (86)
SER(144)A
 
>  <RESIDUE_3>  (86)
GLU(166)A
 
>  <original SMILES>  (86)
O=C(Cc1sc2cc[nH]c2c1CC1CCC(O)CC1)Nc1c[nH]cn1
 
>  <ref_mols>  (86)
x0104_0,x0387_0,x0434_0
 
>  <ref_pdb>  (86)
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>  (87)
TRY-UNI-9f475305-3
 
>  <G-TOT>  (87)
-41.343
 
>  <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)c2cccc(Cl)c2)s1
 
>  <ref_mols>  (87)
x0104_0,x0161_0
 
>  <ref_pdb>  (87)
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>  (88)
MAK-UNK-1cb0e944-1
 
>  <G-TOT>  (88)
-41.324
 
>  <RESIDUE_1>  (88)
GLY(143)A
 
>  <RESIDUE_2>  (88)
SER(144)A
 
>  <RESIDUE_3>  (88)
GLU(166)A
 
>  <original SMILES>  (88)
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1
 
>  <ref_mols>  (88)
x0195_0,x0387_0
 
>  <ref_pdb>  (88)
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>  (89)
MAK-UNK-5e88aa6a-6
 
>  <G-TOT>  (89)
-41.324
 
>  <RESIDUE_1>  (89)
GLY(143)A
 
>  <RESIDUE_2>  (89)
SER(144)A
 
>  <RESIDUE_3>  (89)
GLU(166)A
 
>  <original SMILES>  (89)
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1
 
>  <ref_mols>  (89)
x0195_0,x0387_0
 
>  <ref_pdb>  (89)
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>  (90)
LON-WEI-adc59df6-88
 
>  <G-TOT>  (90)
-41.281
 
>  <RESIDUE_1>  (90)
GLY(143)A
 
>  <RESIDUE_2>  (90)
GLU(166)A
 
>  <RESIDUE_3>  (90)
GLN(189)A
 
>  <original SMILES>  (90)
C=CC(=O)N(c1ccc2c(c1)NC(=O)NC2)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (90)
x0072_0
 
>  <ref_pdb>  (90)
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>  (91)
BEN-VAN-d2b455e2-6
 
>  <G-TOT>  (91)
-41.268
 
>  <RESIDUE_1>  (91)
HIS(41)A
 
>  <RESIDUE_2>  (91)
ASN(142)A
 
>  <RESIDUE_3>  (91)
GLU(166)A
 
>  <original SMILES>  (91)
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
 
>  <ref_mols>  (91)
x0305_0,x0874_0,x0995_0
 
>  <ref_pdb>  (91)
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>  (92)
HAR-NEW-e34cb1ae-6
 
>  <G-TOT>  (92)
-41.207
 
>  <RESIDUE_1>  (92)
ASN(142)A
 
>  <RESIDUE_2>  (92)
GLU(166)A
 
>  <RESIDUE_3>  (92)
GLN(189)A
 
>  <original SMILES>  (92)
CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1
 
>  <ref_mols>  (92)
x0107_0,x0195_0,x0305_0,x0387_0
 
>  <ref_pdb>  (92)
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>  (93)
BEN-DND-61647d40-15
 
>  <G-TOT>  (93)
-41.177
 
>  <RESIDUE_1>  (93)
HIS(41)A
 
>  <RESIDUE_2>  (93)
ASN(142)A
 
>  <RESIDUE_3>  (93)
SER(144)A
 
>  <original SMILES>  (93)
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1
 
>  <ref_mols>  (93)
x0072_0
 
>  <ref_pdb>  (93)
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>  (94)
MAK-UNK-f2409524-25
 
>  <G-TOT>  (94)
-41.076
 
>  <RESIDUE_1>  (94)
GLY(143)A
 
>  <RESIDUE_2>  (94)
SER(144)A
 
>  <RESIDUE_3>  (94)
GLU(166)A
 
>  <original SMILES>  (94)
CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21
 
>  <ref_mols>  (94)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (94)
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>  (95)
CHA-KIN-ceadbd93-4
 
>  <G-TOT>  (95)
-41.064
 
>  <RESIDUE_1>  (95)
ASN(142)A
 
>  <RESIDUE_2>  (95)
SER(144)A
 
>  <RESIDUE_3>  (95)
GLU(166)A
 
>  <original SMILES>  (95)
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cnccc1CO
 
>  <ref_mols>  (95)
x0072_0,x0107_0,x0967_0
 
>  <ref_pdb>  (95)
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>  (96)
CHR-SOS-e960e883-2
 
>  <G-TOT>  (96)
-40.829
 
>  <RESIDUE_1>  (96)
HIS(41)A
 
>  <RESIDUE_2>  (96)
ASN(142)A
 
>  <RESIDUE_3>  (96)
GLU(166)A
 
>  <original SMILES>  (96)
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1
 
>  <ref_mols>  (96)
x0678_0,x0946_0
 
>  <ref_pdb>  (96)
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>  (97)
DAR-DIA-23aa0b97-7
 
>  <G-TOT>  (97)
-40.704
 
>  <RESIDUE_1>  (97)
GLY(143)A
 
>  <RESIDUE_2>  (97)
SER(144)A
 
>  <RESIDUE_3>  (97)
GLN(189)A
 
>  <original SMILES>  (97)
N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1
 
>  <ref_mols>  (97)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (97)
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>  (98)
ALP-POS-95b75b4d-6
 
>  <G-TOT>  (98)
-40.603
 
>  <RESIDUE_1>  (98)
GLY(143)A
 
>  <RESIDUE_2>  (98)
SER(144)A
 
>  <RESIDUE_3>  (98)
GLU(166)A
 
>  <original SMILES>  (98)
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O
 
>  <ref_mols>  (98)
x0072_0
 
>  <ref_pdb>  (98)
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>  (99)
ELE-IMP-dfb36048-2
 
>  <G-TOT>  (99)
-40.584
 
>  <RESIDUE_1>  (99)
ASN(142)A
 
>  <RESIDUE_2>  (99)
GLY(143)A
 
>  <RESIDUE_3>  (99)
GLN(189)A
 
>  <original SMILES>  (99)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12
 
>  <ref_mols>  (99)
x0072_0,x0104_0,x0161_0
 
>  <ref_pdb>  (99)
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>  (100)
CAL-AMP-9edebd8f-1
 
>  <G-TOT>  (100)
-40.584
 
>  <RESIDUE_1>  (100)
ASN(142)A
 
>  <RESIDUE_2>  (100)
GLY(143)A
 
>  <RESIDUE_3>  (100)
GLN(189)A
 
>  <original SMILES>  (100)
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12
 
>  <ref_mols>  (100)
x0072_0,x0104_0
 
>  <ref_pdb>  (100)
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>  (101)
GAB-REV-df64cf17-19
 
>  <G-TOT>  (101)
-40.577
 
>  <RESIDUE_1>  (101)
ASN(142)A
 
>  <RESIDUE_2>  (101)
GLY(143)A
 
>  <RESIDUE_3>  (101)
GLN(189)A
 
>  <original SMILES>  (101)
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2
 
>  <ref_mols>  (101)
x0305_0
 
>  <ref_pdb>  (101)
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>  (102)
IND-SYN-8f867502-1
 
>  <G-TOT>  (102)
-40.549
 
>  <RESIDUE_1>  (102)
HIS(41)A
 
>  <RESIDUE_2>  (102)
ASN(142)A
 
>  <RESIDUE_3>  (102)
SER(144)A
 
>  <original SMILES>  (102)
CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (102)
x0195_0
 
>  <ref_pdb>  (102)
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>  (103)
NIC-BIO-a68395b7-1
 
>  <G-TOT>  (103)
-40.485
 
>  <RESIDUE_1>  (103)
HIS(41)A
 
>  <RESIDUE_2>  (103)
ASN(142)A
 
>  <RESIDUE_3>  (103)
SER(144)A
 
>  <original SMILES>  (103)
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1
 
>  <ref_mols>  (103)
x0967_0
 
>  <ref_pdb>  (103)
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>  (104)
SWA-SYN-d2e6fa14-8
 
>  <G-TOT>  (104)
-40.409
 
>  <RESIDUE_1>  (104)
HIS(41)A
 
>  <RESIDUE_2>  (104)
CYS(44)A
 
>  <RESIDUE_3>  (104)
GLY(143)A
 
>  <original SMILES>  (104)
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1
 
>  <ref_mols>  (104)
X_1093_0,2e
 
>  <ref_pdb>  (104)
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>  (105)
SWA-SYN-6423ea73-8
 
>  <G-TOT>  (105)
-40.409
 
>  <RESIDUE_1>  (105)
HIS(41)A
 
>  <RESIDUE_2>  (105)
CYS(44)A
 
>  <RESIDUE_3>  (105)
GLY(143)A
 
>  <original SMILES>  (105)
O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1
 
>  <ref_mols>  (105)
X_1093_0,42
 
>  <ref_pdb>  (105)
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>  (106)
RUT-UNI-630c5802-25
 
>  <G-TOT>  (106)
-40.386
 
>  <RESIDUE_1>  (106)
CYS(44)A
 
>  <RESIDUE_2>  (106)
SER(144)A
 
>  <RESIDUE_3>  (106)
GLU(166)A
 
>  <original SMILES>  (106)
Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1
 
>  <ref_mols>  (106)
x0434_0,x0678_0
 
>  <ref_pdb>  (106)
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>  (107)
ADA-UNI-f8e79267-3
 
>  <G-TOT>  (107)
-40.361
 
>  <RESIDUE_1>  (107)
SER(144)A
 
>  <RESIDUE_2>  (107)
GLU(166)A
 
>  <RESIDUE_3>  (107)
GLN(189)A
 
>  <original SMILES>  (107)
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1
 
>  <ref_mols>  (107)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (107)
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>  (108)
GAB-REV-4a4e2ff3-8
 
>  <G-TOT>  (108)
-40.357
 
>  <RESIDUE_1>  (108)
SER(144)A
 
>  <RESIDUE_2>  (108)
GLU(166)A
 
>  <RESIDUE_3>  (108)
GLN(189)A
 
>  <original SMILES>  (108)
COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC
 
>  <ref_mols>  (108)
x0104_0
 
>  <ref_pdb>  (108)
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>  (109)
CHR-SOS-e960e883-3
 
>  <G-TOT>  (109)
-40.226
 
>  <RESIDUE_1>  (109)
CYS(44)A
 
>  <RESIDUE_2>  (109)
SER(144)A
 
>  <RESIDUE_3>  (109)
GLU(166)A
 
>  <original SMILES>  (109)
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1
 
>  <ref_mols>  (109)
x0678_0,x0946_0
 
>  <ref_pdb>  (109)
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>  (110)
SID-ELM-b654bfa2-8
 
>  <G-TOT>  (110)
-40.122
 
>  <RESIDUE_1>  (110)
GLY(143)A
 
>  <RESIDUE_2>  (110)
SER(144)A
 
>  <RESIDUE_3>  (110)
GLU(166)A
 
>  <original SMILES>  (110)
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (110)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (110)
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>  (111)
RAF-POL-b61b4b25-7
 
>  <G-TOT>  (111)
-40.108
 
>  <RESIDUE_1>  (111)
GLY(143)A
 
>  <RESIDUE_2>  (111)
SER(144)A
 
>  <RESIDUE_3>  (111)
GLU(166)A
 
>  <original SMILES>  (111)
O=C(NC[C@@H]1CC12CC2)c1ccnc2[nH]nnc12
 
>  <ref_mols>  (111)
x0967_0
 
>  <ref_pdb>  (111)
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>  (112)
MED-UNK-28939ac5-12
 
>  <G-TOT>  (112)
-40.107
 
>  <RESIDUE_1>  (112)
CYS(44)A
 
>  <RESIDUE_2>  (112)
ASN(142)A
 
>  <RESIDUE_3>  (112)
GLN(189)A
 
>  <original SMILES>  (112)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1
 
>  <ref_mols>  (112)
x0874_0
 
>  <ref_pdb>  (112)
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>  (113)
JOH-MEM-5e386bbd-2
 
>  <G-TOT>  (113)
-40.102
 
>  <RESIDUE_1>  (113)
HIS(41)A
 
>  <RESIDUE_2>  (113)
ASN(142)A
 
>  <RESIDUE_3>  (113)
SER(144)A
 
>  <original SMILES>  (113)
COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2
 
>  <ref_mols>  (113)
x0104_0
 
>  <ref_pdb>  (113)
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>  (114)
PET-SGC-05cff2e1-1
 
>  <G-TOT>  (114)
-40.07
 
>  <RESIDUE_1>  (114)
HIS(41)A
 
>  <RESIDUE_2>  (114)
ASN(142)A
 
>  <RESIDUE_3>  (114)
GLN(189)A
 
>  <original SMILES>  (114)
Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21
 
>  <ref_mols>  (114)
x0107_0,x0195_0
 
>  <ref_pdb>  (114)
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>  (115)
CHR-SOS-59746812-4
 
>  <G-TOT>  (115)
-39.973
 
>  <RESIDUE_1>  (115)
SER(144)A
 
>  <RESIDUE_2>  (115)
GLU(166)A
 
>  <RESIDUE_3>  (115)
GLN(189)A
 
>  <original SMILES>  (115)
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1
 
>  <ref_mols>  (115)
x0678_0,x0946_0
 
>  <ref_pdb>  (115)
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>  (116)
CHR-SOS-e960e883-4
 
>  <G-TOT>  (116)
-39.968
 
>  <RESIDUE_1>  (116)
ASN(142)A
 
>  <RESIDUE_2>  (116)
GLY(143)A
 
>  <RESIDUE_3>  (116)
GLN(189)A
 
>  <original SMILES>  (116)
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1
 
>  <ref_mols>  (116)
x0678_0,x0946_0
 
>  <ref_pdb>  (116)
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>  (117)
ALP-POS-95b75b4d-9
 
>  <G-TOT>  (117)
-39.955
 
>  <RESIDUE_1>  (117)
GLY(143)A
 
>  <RESIDUE_2>  (117)
SER(144)A
 
>  <RESIDUE_3>  (117)
GLU(166)A
 
>  <original SMILES>  (117)
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1
 
>  <ref_mols>  (117)
x0072_0
 
>  <ref_pdb>  (117)
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>  (118)
RUT-UNI-630c5802-22
 
>  <G-TOT>  (118)
-39.954
 
>  <RESIDUE_1>  (118)
ASN(142)A
 
>  <RESIDUE_2>  (118)
SER(144)A
 
>  <RESIDUE_3>  (118)
GLU(166)A
 
>  <original SMILES>  (118)
CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21
 
>  <ref_mols>  (118)
x0434_0,x0678_0
 
>  <ref_pdb>  (118)
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>  (119)
DAR-DIA-23aa0b97-2
 
>  <G-TOT>  (119)
-39.901
 
>  <RESIDUE_1>  (119)
GLY(143)A
 
>  <RESIDUE_2>  (119)
SER(144)A
 
>  <RESIDUE_3>  (119)
GLU(166)A
 
>  <original SMILES>  (119)
N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1
 
>  <ref_mols>  (119)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (119)
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>  (120)
MAK-UNK-194150d3-15
 
>  <G-TOT>  (120)
-39.83
 
>  <RESIDUE_1>  (120)
GLY(143)A
 
>  <RESIDUE_2>  (120)
SER(144)A
 
>  <RESIDUE_3>  (120)
GLU(166)A
 
>  <original SMILES>  (120)
CCc1ncnc(N)c1C#CCNCCc1ccccc1
 
>  <ref_mols>  (120)
x0678_0
 
>  <ref_pdb>  (120)
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>  (121)
LON-WEI-adc59df6-19
 
>  <G-TOT>  (121)
-39.79
 
>  <RESIDUE_1>  (121)
GLY(143)A
 
>  <RESIDUE_2>  (121)
GLU(166)A
 
>  <RESIDUE_3>  (121)
GLN(189)A
 
>  <original SMILES>  (121)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1
 
>  <ref_mols>  (121)
x0072_0
 
>  <ref_pdb>  (121)
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>  (122)
PET-SGC-85e821e4-2
 
>  <G-TOT>  (122)
-39.729
 
>  <RESIDUE_1>  (122)
HIS(41)A
 
>  <RESIDUE_2>  (122)
ASN(142)A
 
>  <RESIDUE_3>  (122)
GLN(189)A
 
>  <original SMILES>  (122)
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (122)
x0072_0,x0946_0
 
>  <ref_pdb>  (122)
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>  (123)
SIM-DEM-5935bd74-1
 
>  <G-TOT>  (123)
-39.729
 
>  <RESIDUE_1>  (123)
HIS(41)A
 
>  <RESIDUE_2>  (123)
ASN(142)A
 
>  <RESIDUE_3>  (123)
GLN(189)A
 
>  <original SMILES>  (123)
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (123)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (123)
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>  (124)
DAR-DIA-43a5904b-15
 
>  <G-TOT>  (124)
-39.69
 
>  <RESIDUE_1>  (124)
GLY(143)A
 
>  <RESIDUE_2>  (124)
GLU(166)A
 
>  <RESIDUE_3>  (124)
GLN(189)A
 
>  <original SMILES>  (124)
O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1
 
>  <ref_mols>  (124)
x0874_0
 
>  <ref_pdb>  (124)
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>  (125)
TAM-UNI-c140e31a-1
 
>  <G-TOT>  (125)
-39.598
 
>  <RESIDUE_1>  (125)
ASN(142)A
 
>  <RESIDUE_2>  (125)
SER(144)A
 
>  <RESIDUE_3>  (125)
GLU(166)A
 
>  <original SMILES>  (125)
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (125)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (125)
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>  (126)
PAU-UNI-589039f7-2
 
>  <G-TOT>  (126)
-39.548
 
>  <RESIDUE_1>  (126)
ASN(142)A
 
>  <RESIDUE_2>  (126)
GLU(166)A
 
>  <RESIDUE_3>  (126)
GLN(189)A
 
>  <original SMILES>  (126)
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCCO)C3=O
 
>  <ref_mols>  (126)
x0072_0
 
>  <ref_pdb>  (126)
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>  (127)
ROM-UNK-ef52a3c9-3
 
>  <G-TOT>  (127)
-39.506
 
>  <RESIDUE_1>  (127)
CYS(44)A
 
>  <RESIDUE_2>  (127)
GLY(143)A
 
>  <RESIDUE_3>  (127)
SER(144)A
 
>  <original SMILES>  (127)
CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1
 
>  <ref_mols>  (127)
x0104_0,x0107_0,x0434_0
 
>  <ref_pdb>  (127)
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>  (128)
LON-WEI-adc59df6-53
 
>  <G-TOT>  (128)
-39.418
 
>  <RESIDUE_1>  (128)
GLY(143)A
 
>  <RESIDUE_2>  (128)
GLU(166)A
 
>  <RESIDUE_3>  (128)
GLN(189)A
 
>  <original SMILES>  (128)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Cl)c1
 
>  <ref_mols>  (128)
x0072_0
 
>  <ref_pdb>  (128)
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>  (129)
WIL-NOV-649f4ed0-2
 
>  <G-TOT>  (129)
-39.409
 
>  <RESIDUE_1>  (129)
CYS(44)A
 
>  <RESIDUE_2>  (129)
ASN(142)A
 
>  <RESIDUE_3>  (129)
GLU(166)A
 
>  <original SMILES>  (129)
N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O
 
>  <ref_mols>  (129)
x1086_0
 
>  <ref_pdb>  (129)
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>  (130)
JOH-MEM-5e386bbd-1
 
>  <G-TOT>  (130)
-39.403
 
>  <RESIDUE_1>  (130)
HIS(41)A
 
>  <RESIDUE_2>  (130)
ASN(142)A
 
>  <RESIDUE_3>  (130)
SER(144)A
 
>  <original SMILES>  (130)
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2
 
>  <ref_mols>  (130)
x0104_0
 
>  <ref_pdb>  (130)
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>  (131)
JOR-UNI-2fc98d0b-3
 
>  <G-TOT>  (131)
-39.344
 
>  <RESIDUE_1>  (131)
GLY(143)A
 
>  <RESIDUE_2>  (131)
SER(144)A
 
>  <RESIDUE_3>  (131)
GLU(166)A
 
>  <original SMILES>  (131)
O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1
 
>  <ref_mols>  (131)
x0387_0,x0434_0,x0991_0
 
>  <ref_pdb>  (131)
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>  (132)
WAR-XCH-b72a1bbc-44
 
>  <G-TOT>  (132)
-39.276
 
>  <RESIDUE_1>  (132)
HIS(41)A
 
>  <RESIDUE_2>  (132)
ASN(142)A
 
>  <RESIDUE_3>  (132)
GLU(166)A
 
>  <original SMILES>  (132)
NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1
 
>  <ref_mols>  (132)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (132)
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>  (133)
NIC-BIO-7d400292-2
 
>  <G-TOT>  (133)
-39.272
 
>  <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)NCc1ccc(Cl)cc1
 
>  <ref_mols>  (133)
x0967_0
 
>  <ref_pdb>  (133)
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>  (134)
MED-UNK-7e7dab56-1
 
>  <G-TOT>  (134)
-39.266
 
>  <RESIDUE_1>  (134)
ASN(142)A
 
>  <RESIDUE_2>  (134)
SER(144)A
 
>  <RESIDUE_3>  (134)
GLU(166)A
 
>  <original SMILES>  (134)
NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1
 
>  <ref_mols>  (134)
x0946_0
 
>  <ref_pdb>  (134)
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>  (135)
CHA-MCP-85291e1d-7
 
>  <G-TOT>  (135)
-39.132
 
>  <RESIDUE_1>  (135)
HIS(41)A
 
>  <RESIDUE_2>  (135)
ASN(142)A
 
>  <RESIDUE_3>  (135)
GLU(166)A
 
>  <original SMILES>  (135)
CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1
 
>  <ref_mols>  (135)
x0104_0,x0107_0
 
>  <ref_pdb>  (135)
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>  (136)
RAF-POL-950dada1-18
 
>  <G-TOT>  (136)
-39.131
 
>  <RESIDUE_1>  (136)
SER(144)A
 
>  <RESIDUE_2>  (136)
GLU(166)A
 
>  <RESIDUE_3>  (136)
GLN(189)A
 
>  <original SMILES>  (136)
Oc1cccnc1CN1CCC2(CCOCC2)C1
 
>  <ref_mols>  (136)
x0967_0
 
>  <ref_pdb>  (136)
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>  (137)
RAF-POL-950dada1-22
 
>  <G-TOT>  (137)
-39.131
 
>  <RESIDUE_1>  (137)
SER(144)A
 
>  <RESIDUE_2>  (137)
GLU(166)A
 
>  <RESIDUE_3>  (137)
GLN(189)A
 
>  <original SMILES>  (137)
Oc1cccnc1CN1CCC2(CCOCC2)C1
 
>  <ref_mols>  (137)
x0967_0
 
>  <ref_pdb>  (137)
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>  (138)
GAB-REV-70cc3ca5-13
 
>  <G-TOT>  (138)
-39.101
 
>  <RESIDUE_1>  (138)
HIS(41)A
 
>  <RESIDUE_2>  (138)
ASN(142)A
 
>  <RESIDUE_3>  (138)
SER(144)A
 
>  <original SMILES>  (138)
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1
 
>  <ref_mols>  (138)
x0107_0
 
>  <ref_pdb>  (138)
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>  (139)
NIM-UNI-bb9030bf-15
 
>  <G-TOT>  (139)
-39.032
 
>  <RESIDUE_1>  (139)
HIS(41)A
 
>  <RESIDUE_2>  (139)
SER(144)A
 
>  <RESIDUE_3>  (139)
GLU(166)A
 
>  <original SMILES>  (139)
C=CC(=O)NC(C(=O)NCc1cnco1)c1cccnc1
 
>  <ref_mols>  (139)
x0434_0
 
>  <ref_pdb>  (139)
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>  (140)
PET-SGC-a8a902d9-1
 
>  <G-TOT>  (140)
-39.023
 
>  <RESIDUE_1>  (140)
ASN(142)A
 
>  <RESIDUE_2>  (140)
SER(144)A
 
>  <RESIDUE_3>  (140)
GLU(166)A
 
>  <original SMILES>  (140)
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1
 
>  <ref_mols>  (140)
x0107_0,x0387_0
 
>  <ref_pdb>  (140)
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>  (141)
SID-ELM-2583a2cd-19
 
>  <G-TOT>  (141)
-38.987
 
>  <RESIDUE_1>  (141)
GLY(143)A
 
>  <RESIDUE_2>  (141)
SER(144)A
 
>  <RESIDUE_3>  (141)
GLU(166)A
 
>  <original SMILES>  (141)
CNc1cncc(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (141)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (141)
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>  (142)
KRI-LIF-2e3dfaa5-1
 
>  <G-TOT>  (142)
-38.933
 
>  <RESIDUE_1>  (142)
HIS(41)A
 
>  <RESIDUE_2>  (142)
SER(144)A
 
>  <RESIDUE_3>  (142)
GLU(166)A
 
>  <original SMILES>  (142)
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
 
>  <ref_mols>  (142)
x0107_0
 
>  <ref_pdb>  (142)
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>  (143)
MUS-SCH-c2f96c06-4
 
>  <G-TOT>  (143)
-38.933
 
>  <RESIDUE_1>  (143)
HIS(41)A
 
>  <RESIDUE_2>  (143)
SER(144)A
 
>  <RESIDUE_3>  (143)
GLU(166)A
 
>  <original SMILES>  (143)
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
 
>  <ref_mols>  (143)
x0107_0,x0540_0,x0995_0
 
>  <ref_pdb>  (143)
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>  (144)
PET-SGC-2e937068-1
 
>  <G-TOT>  (144)
-38.923
 
>  <RESIDUE_1>  (144)
HIS(41)A
 
>  <RESIDUE_2>  (144)
ASN(142)A
 
>  <RESIDUE_3>  (144)
GLU(166)A
 
>  <original SMILES>  (144)
Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F
 
>  <ref_mols>  (144)
x0107_0,x0426_0
 
>  <ref_pdb>  (144)
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>  (145)
CHR-SOS-f7373dd1-3
 
>  <G-TOT>  (145)
-38.852
 
>  <RESIDUE_1>  (145)
SER(144)A
 
>  <RESIDUE_2>  (145)
GLU(166)A
 
>  <RESIDUE_3>  (145)
GLN(189)A
 
>  <original SMILES>  (145)
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1
 
>  <ref_mols>  (145)
x0678_0,x0946_0
 
>  <ref_pdb>  (145)
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>  (146)
MED-UNK-28939ac5-3
 
>  <G-TOT>  (146)
-38.835
 
>  <RESIDUE_1>  (146)
CYS(44)A
 
>  <RESIDUE_2>  (146)
ASN(142)A
 
>  <RESIDUE_3>  (146)
GLU(166)A
 
>  <original SMILES>  (146)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1
 
>  <ref_mols>  (146)
x0874_0
 
>  <ref_pdb>  (146)
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>  (147)
SAM-UNK-903735bd-1
 
>  <G-TOT>  (147)
-38.797
 
>  <RESIDUE_1>  (147)
ASN(142)A
 
>  <RESIDUE_2>  (147)
GLY(143)A
 
>  <RESIDUE_3>  (147)
GLU(166)A
 
>  <original SMILES>  (147)
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12
 
>  <ref_mols>  (147)
x0072_0,x0104_0,x0387_0
 
>  <ref_pdb>  (147)
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>  (148)
JOH-MSK-a63bdd1d-4
 
>  <G-TOT>  (148)
-38.71
 
>  <RESIDUE_1>  (148)
HIS(41)A
 
>  <RESIDUE_2>  (148)
ASN(142)A
 
>  <RESIDUE_3>  (148)
GLU(166)A
 
>  <original SMILES>  (148)
CC(=O)NCCc1c[nH]c2ccc(O)cc12
 
>  <ref_mols>  (148)
x0104_0
 
>  <ref_pdb>  (148)
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>  (149)
LON-WEI-adc59df6-78
 
>  <G-TOT>  (149)
-38.709
 
>  <RESIDUE_1>  (149)
GLY(143)A
 
>  <RESIDUE_2>  (149)
GLU(166)A
 
>  <RESIDUE_3>  (149)
GLN(189)A
 
>  <original SMILES>  (149)
C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (149)
x0072_0
 
>  <ref_pdb>  (149)
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>  (150)
CHR-SOS-b301fc01-5
 
>  <G-TOT>  (150)
-38.668
 
>  <RESIDUE_1>  (150)
HIS(41)A
 
>  <RESIDUE_2>  (150)
SER(144)A
 
>  <RESIDUE_3>  (150)
GLU(166)A
 
>  <original SMILES>  (150)
O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1
 
>  <ref_mols>  (150)
x0678_0,x0946_0
 
>  <ref_pdb>  (150)
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>  (151)
GAB-REV-4a4e2ff3-17
 
>  <G-TOT>  (151)
-38.602
 
>  <RESIDUE_1>  (151)
CYS(44)A
 
>  <RESIDUE_2>  (151)
ASN(142)A
 
>  <RESIDUE_3>  (151)
GLN(189)A
 
>  <original SMILES>  (151)
CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12
 
>  <ref_mols>  (151)
x0104_0
 
>  <ref_pdb>  (151)
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>  (152)
LON-WEI-adc59df6-76
 
>  <G-TOT>  (152)
-38.599
 
>  <RESIDUE_1>  (152)
GLY(143)A
 
>  <RESIDUE_2>  (152)
GLU(166)A
 
>  <RESIDUE_3>  (152)
GLN(189)A
 
>  <original SMILES>  (152)
C=CC(=O)N(CCC1COC(C)(C)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (152)
x0072_0
 
>  <ref_pdb>  (152)
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>  (153)
MAK-UNK-7a704a63-22
 
>  <G-TOT>  (153)
-38.573
 
>  <RESIDUE_1>  (153)
ASN(142)A
 
>  <RESIDUE_2>  (153)
GLY(143)A
 
>  <RESIDUE_3>  (153)
GLU(166)A
 
>  <original SMILES>  (153)
COc1ccc(NC(C)=O)cc1N1CCCC1=O
 
>  <ref_mols>  (153)
x0689_0
 
>  <ref_pdb>  (153)
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>  (154)
PET-SGC-d0156db4-2
 
>  <G-TOT>  (154)
-38.572
 
>  <RESIDUE_1>  (154)
HIS(41)A
 
>  <RESIDUE_2>  (154)
ASN(142)A
 
>  <RESIDUE_3>  (154)
GLU(166)A
 
>  <original SMILES>  (154)
CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1
 
>  <ref_mols>  (154)
x0072_0,x0678_0
 
>  <ref_pdb>  (154)
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>  (155)
LON-WEI-adc59df6-93
 
>  <G-TOT>  (155)
-38.454
 
>  <RESIDUE_1>  (155)
ASN(142)A
 
>  <RESIDUE_2>  (155)
GLU(166)A
 
>  <RESIDUE_3>  (155)
GLN(189)A
 
>  <original SMILES>  (155)
C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (155)
x0072_0
 
>  <ref_pdb>  (155)
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>  (156)
PET-SGC-616b7348-1
 
>  <G-TOT>  (156)
-38.4
 
>  <RESIDUE_1>  (156)
HIS(41)A
 
>  <RESIDUE_2>  (156)
CYS(44)A
 
>  <RESIDUE_3>  (156)
ASN(142)A
 
>  <original SMILES>  (156)
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2
 
>  <ref_mols>  (156)
x0195_0,x1249_0
 
>  <ref_pdb>  (156)
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>  (157)
CHR-SOS-f7373dd1-5
 
>  <G-TOT>  (157)
-38.366
 
>  <RESIDUE_1>  (157)
SER(144)A
 
>  <RESIDUE_2>  (157)
GLU(166)A
 
>  <RESIDUE_3>  (157)
GLN(189)A
 
>  <original SMILES>  (157)
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1
 
>  <ref_mols>  (157)
x0678_0,x0946_0
 
>  <ref_pdb>  (157)
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>  (158)
ADA-UNI-f8e79267-10
 
>  <G-TOT>  (158)
-38.331
 
>  <RESIDUE_1>  (158)
ASN(142)A
 
>  <RESIDUE_2>  (158)
SER(144)A
 
>  <RESIDUE_3>  (158)
GLU(166)A
 
>  <original SMILES>  (158)
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1
 
>  <ref_mols>  (158)
x0072_0,x0387_0,x0678_0
 
>  <ref_pdb>  (158)
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>  (159)
GAB-REV-70cc3ca5-18
 
>  <G-TOT>  (159)
-38.188
 
>  <RESIDUE_1>  (159)
ASN(142)A
 
>  <RESIDUE_2>  (159)
GLY(143)A
 
>  <RESIDUE_3>  (159)
GLU(166)A
 
>  <original SMILES>  (159)
Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1
 
>  <ref_mols>  (159)
x0107_0
 
>  <ref_pdb>  (159)
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>  (160)
DAR-DIA-23aa0b97-6
 
>  <G-TOT>  (160)
-38.121
 
>  <RESIDUE_1>  (160)
GLY(143)A
 
>  <RESIDUE_2>  (160)
SER(144)A
 
>  <RESIDUE_3>  (160)
GLU(166)A
 
>  <original SMILES>  (160)
N#Cc1cncc(NC(=O)Cc2cccnc2)c1
 
>  <ref_mols>  (160)
x0104_0,x0305_0,x0434_0,x0678_0,x0995_0,x1093_0,x1249_0
 
>  <ref_pdb>  (160)
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>  (161)
DRE-WAB-eb790b7a-1
 
>  <G-TOT>  (161)
-38.111
 
>  <RESIDUE_1>  (161)
SER(144)A
 
>  <RESIDUE_2>  (161)
GLU(166)A
 
>  <RESIDUE_3>  (161)
GLN(189)A
 
>  <original SMILES>  (161)
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (161)
x0072_0,x0107_0
 
>  <ref_pdb>  (161)
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>  (162)
PED-UNI-8d53fd73-1
 
>  <G-TOT>  (162)
-38.111
 
>  <RESIDUE_1>  (162)
SER(144)A
 
>  <RESIDUE_2>  (162)
GLU(166)A
 
>  <RESIDUE_3>  (162)
GLN(189)A
 
>  <original SMILES>  (162)
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (162)
x0072_0,x0107_0
 
>  <ref_pdb>  (162)
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>  (163)
PED-UNI-5b7f1100-1
 
>  <G-TOT>  (163)
-38.111
 
>  <RESIDUE_1>  (163)
SER(144)A
 
>  <RESIDUE_2>  (163)
GLU(166)A
 
>  <RESIDUE_3>  (163)
GLN(189)A
 
>  <original SMILES>  (163)
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1
 
>  <ref_mols>  (163)
x0072_0,x0107_0
 
>  <ref_pdb>  (163)
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>  (164)
SID-ELM-8b394441-17
 
>  <G-TOT>  (164)
-38.091
 
>  <RESIDUE_1>  (164)
GLY(143)A
 
>  <RESIDUE_2>  (164)
SER(144)A
 
>  <RESIDUE_3>  (164)
GLU(166)A
 
>  <original SMILES>  (164)
CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (164)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (164)
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>  (165)
BAR-COM-4e090d3a-22
 
>  <G-TOT>  (165)
-38.034
 
>  <RESIDUE_1>  (165)
HIS(41)A
 
>  <RESIDUE_2>  (165)
SER(144)A
 
>  <RESIDUE_3>  (165)
GLU(166)A
 
>  <original SMILES>  (165)
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1
 
>  <ref_mols>  (165)
x0434_0
 
>  <ref_pdb>  (165)
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>  (166)
LON-WEI-b8d98729-15
 
>  <G-TOT>  (166)
-37.987
 
>  <RESIDUE_1>  (166)
GLY(143)A
 
>  <RESIDUE_2>  (166)
GLU(166)A
 
>  <RESIDUE_3>  (166)
GLN(189)A
 
>  <original SMILES>  (166)
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1
 
>  <ref_mols>  (166)
x0072_0
 
>  <ref_pdb>  (166)
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>  (167)
TAM-UNI-c140e31a-18
 
>  <G-TOT>  (167)
-37.977
 
>  <RESIDUE_1>  (167)
CYS(44)A
 
>  <RESIDUE_2>  (167)
GLU(166)A
 
>  <RESIDUE_3>  (167)
GLN(189)A
 
>  <original SMILES>  (167)
NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12
 
>  <ref_mols>  (167)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (167)
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>  (168)
IAN-BAS-daf5a467-1
 
>  <G-TOT>  (168)
-37.918
 
>  <RESIDUE_1>  (168)
GLY(143)A
 
>  <RESIDUE_2>  (168)
SER(144)A
 
>  <RESIDUE_3>  (168)
GLU(166)A
 
>  <original SMILES>  (168)
COCc1cncc(NC(=O)C(C)(C)C)c1
 
>  <ref_mols>  (168)
x0434_0
 
>  <ref_pdb>  (168)
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>  (169)
LON-WEI-8f408cad-8
 
>  <G-TOT>  (169)
-37.859
 
>  <RESIDUE_1>  (169)
GLY(143)A
 
>  <RESIDUE_2>  (169)
GLU(166)A
 
>  <RESIDUE_3>  (169)
GLN(189)A
 
>  <original SMILES>  (169)
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (169)
x0072_0
 
>  <ref_pdb>  (169)
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>  (170)
NAU-LAT-81109c57-2
 
>  <G-TOT>  (170)
-37.755
 
>  <RESIDUE_1>  (170)
HIS(41)A
 
>  <RESIDUE_2>  (170)
ASN(142)A
 
>  <RESIDUE_3>  (170)
SER(144)A
 
>  <original SMILES>  (170)
O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1
 
>  <ref_mols>  (170)
x0104_0
 
>  <ref_pdb>  (170)
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>  (171)
MED-UNK-28939ac5-5
 
>  <G-TOT>  (171)
-37.751
 
>  <RESIDUE_1>  (171)
CYS(44)A
 
>  <RESIDUE_2>  (171)
ASN(142)A
 
>  <RESIDUE_3>  (171)
GLU(166)A
 
>  <original SMILES>  (171)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1
 
>  <ref_mols>  (171)
x0874_0
 
>  <ref_pdb>  (171)
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>  (172)
TAM-UNI-c140e31a-5
 
>  <G-TOT>  (172)
-37.68
 
>  <RESIDUE_1>  (172)
HIS(41)A
 
>  <RESIDUE_2>  (172)
GLU(166)A
 
>  <RESIDUE_3>  (172)
GLN(189)A
 
>  <original SMILES>  (172)
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CC2
 
>  <ref_mols>  (172)
x0072_0,x0104_0,x0195_0,x0434_0,x0678_0,x0946_0,x1093_0
 
>  <ref_pdb>  (172)
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>  (173)
NIC-BIO-a68395b7-4
 
>  <G-TOT>  (173)
-37.648
 
>  <RESIDUE_1>  (173)
ASN(142)A
 
>  <RESIDUE_2>  (173)
GLY(143)A
 
>  <RESIDUE_3>  (173)
GLU(166)A
 
>  <original SMILES>  (173)
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1
 
>  <ref_mols>  (173)
x0967_0
 
>  <ref_pdb>  (173)
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>  (174)
SID-ELM-2583a2cd-16
 
>  <G-TOT>  (174)
-37.609
 
>  <RESIDUE_1>  (174)
GLY(143)A
 
>  <RESIDUE_2>  (174)
SER(144)A
 
>  <RESIDUE_3>  (174)
GLU(166)A
 
>  <original SMILES>  (174)
Nc1cncc(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (174)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (174)
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>  (175)
BEN-DND-61647d40-18
 
>  <G-TOT>  (175)
-37.519
 
>  <RESIDUE_1>  (175)
GLY(143)A
 
>  <RESIDUE_2>  (175)
GLU(166)A
 
>  <RESIDUE_3>  (175)
GLN(189)A
 
>  <original SMILES>  (175)
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O
 
>  <ref_mols>  (175)
x0072_0
 
>  <ref_pdb>  (175)
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>  (176)
RAF-POL-b61b4b25-5
 
>  <G-TOT>  (176)
-37.505
 
>  <RESIDUE_1>  (176)
GLY(143)A
 
>  <RESIDUE_2>  (176)
SER(144)A
 
>  <RESIDUE_3>  (176)
GLU(166)A
 
>  <original SMILES>  (176)
Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1
 
>  <ref_mols>  (176)
x0967_0
 
>  <ref_pdb>  (176)
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>  (177)
MED-UNK-28939ac5-2
 
>  <G-TOT>  (177)
-37.488
 
>  <RESIDUE_1>  (177)
CYS(44)A
 
>  <RESIDUE_2>  (177)
ASN(142)A
 
>  <RESIDUE_3>  (177)
GLU(166)A
 
>  <original SMILES>  (177)
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1
 
>  <ref_mols>  (177)
x0874_0
 
>  <ref_pdb>  (177)
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>  (178)
SID-ELM-b654bfa2-21
 
>  <G-TOT>  (178)
-37.472
 
>  <RESIDUE_1>  (178)
GLY(143)A
 
>  <RESIDUE_2>  (178)
SER(144)A
 
>  <RESIDUE_3>  (178)
GLU(166)A
 
>  <original SMILES>  (178)
Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1
 
>  <ref_mols>  (178)
x0107_0,x0434_0,x0678_0,x0995_0,x1093_0
 
>  <ref_pdb>  (178)
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>  (179)
NIM-UNI-bb9030bf-13
 
>  <G-TOT>  (179)
-37.442
 
>  <RESIDUE_1>  (179)
ASN(142)A
 
>  <RESIDUE_2>  (179)
SER(144)A
 
>  <RESIDUE_3>  (179)
GLU(166)A
 
>  <original SMILES>  (179)
C=CC(=O)NC(C(=O)NCc1ccc[nH]1)c1cccnc1
 
>  <ref_mols>  (179)
x0434_0
 
>  <ref_pdb>  (179)
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>  (180)
WAR-XCH-b72a1bbc-43
 
>  <G-TOT>  (180)
-37.422
 
>  <RESIDUE_1>  (180)
HIS(41)A
 
>  <RESIDUE_2>  (180)
ASN(142)A
 
>  <RESIDUE_3>  (180)
GLU(166)A
 
>  <original SMILES>  (180)
Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
 
>  <ref_mols>  (180)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (180)
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>  (181)
LON-WEI-b8d98729-31
 
>  <G-TOT>  (181)
-37.384
 
>  <RESIDUE_1>  (181)
GLY(143)A
 
>  <RESIDUE_2>  (181)
GLU(166)A
 
>  <RESIDUE_3>  (181)
GLN(189)A
 
>  <original SMILES>  (181)
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (181)
x0072_0
 
>  <ref_pdb>  (181)
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>  (182)
GAB-REV-70cc3ca5-1
 
>  <G-TOT>  (182)
-37.382
 
>  <RESIDUE_1>  (182)
HIS(41)A
 
>  <RESIDUE_2>  (182)
ASN(142)A
 
>  <RESIDUE_3>  (182)
GLU(166)A
 
>  <original SMILES>  (182)
Cc1ccncc1NC(=O)CN(C)c1cccc(-c2ccn[nH]2)c1
 
>  <ref_mols>  (182)
x0107_0
 
>  <ref_pdb>  (182)
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>  (183)
ERI-UCB-fbdd3ea1-22
 
>  <G-TOT>  (183)
-37.214
 
>  <RESIDUE_1>  (183)
ASN(142)A
 
>  <RESIDUE_2>  (183)
GLU(166)A
 
>  <RESIDUE_3>  (183)
GLN(189)A
 
>  <original SMILES>  (183)
C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1
 
>  <ref_mols>  (183)
x0072_0
 
>  <ref_pdb>  (183)
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>  (184)
ZAC-WAB-3baddbb3-1
 
>  <G-TOT>  (184)
-37.164
 
>  <RESIDUE_1>  (184)
HIS(41)A
 
>  <RESIDUE_2>  (184)
ASN(142)A
 
>  <RESIDUE_3>  (184)
GLU(166)A
 
>  <original SMILES>  (184)
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1
 
>  <ref_mols>  (184)
x0072_0,x0678_0
 
>  <ref_pdb>  (184)
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>  (185)
ZAC-WAB-d55a3c2e-2
 
>  <G-TOT>  (185)
-37.164
 
>  <RESIDUE_1>  (185)
HIS(41)A
 
>  <RESIDUE_2>  (185)
ASN(142)A
 
>  <RESIDUE_3>  (185)
GLU(166)A
 
>  <original SMILES>  (185)
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1
 
>  <ref_mols>  (185)
x0072_0,x0678_0,x1093_0
 
>  <ref_pdb>  (185)
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>  (186)
RAF-POL-9fce0577-1
 
>  <G-TOT>  (186)
-37.156
 
>  <RESIDUE_1>  (186)
ASN(142)A
 
>  <RESIDUE_2>  (186)
GLY(143)A
 
>  <RESIDUE_3>  (186)
GLU(166)A
 
>  <original SMILES>  (186)
O=C(N[C@@H]1CC12CC2)c1cc(O)nc(C2CC2)c1
 
>  <ref_mols>  (186)
x0967_0
 
>  <ref_pdb>  (186)
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>  (187)
GAB-REV-70cc3ca5-11
 
>  <G-TOT>  (187)
-37.145
 
>  <RESIDUE_1>  (187)
SER(144)A
 
>  <RESIDUE_2>  (187)
GLU(166)A
 
>  <RESIDUE_3>  (187)
GLN(189)A
 
>  <original SMILES>  (187)
Cc1ccncc1NC(=O)Cc1nc2ncccc2o1
 
>  <ref_mols>  (187)
x0107_0
 
>  <ref_pdb>  (187)
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>  (188)
PAT-GYR-359dbb24-3
 
>  <G-TOT>  (188)
-37.141
 
>  <RESIDUE_1>  (188)
GLY(143)A
 
>  <RESIDUE_2>  (188)
SER(144)A
 
>  <RESIDUE_3>  (188)
GLN(189)A
 
>  <original SMILES>  (188)
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1
 
>  <ref_mols>  (188)
x1249_0
 
>  <ref_pdb>  (188)
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>  (189)
GAB-REV-df64cf17-20
 
>  <G-TOT>  (189)
-37.14
 
>  <RESIDUE_1>  (189)
ASN(142)A
 
>  <RESIDUE_2>  (189)
GLY(143)A
 
>  <RESIDUE_3>  (189)
GLN(189)A
 
>  <original SMILES>  (189)
CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2
 
>  <ref_mols>  (189)
x0305_0
 
>  <ref_pdb>  (189)
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>  (190)
JAN-GHE-4287bd1a-6
 
>  <G-TOT>  (190)
-37.138
 
>  <RESIDUE_1>  (190)
SER(144)A
 
>  <RESIDUE_2>  (190)
GLU(166)A
 
>  <RESIDUE_3>  (190)
GLN(189)A
 
>  <original SMILES>  (190)
N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1
 
>  <ref_mols>  (190)
x0072_0
 
>  <ref_pdb>  (190)
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>  (191)
NIC-BIO-3276ca7f-3
 
>  <G-TOT>  (191)
-37.12
 
>  <RESIDUE_1>  (191)
ASN(142)A
 
>  <RESIDUE_2>  (191)
SER(144)A
 
>  <RESIDUE_3>  (191)
GLU(166)A
 
>  <original SMILES>  (191)
COc1cccc2[nH]cc(C[C@H](NC(C)=O)C(=O)NCC#CBr)c12
 
>  <ref_mols>  (191)
x0967_0
 
>  <ref_pdb>  (191)
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>  (192)
SIM-DEM-5935bd74-3
 
>  <G-TOT>  (192)
-37.102
 
>  <RESIDUE_1>  (192)
HIS(41)A
 
>  <RESIDUE_2>  (192)
ASN(142)A
 
>  <RESIDUE_3>  (192)
SER(144)A
 
>  <original SMILES>  (192)
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
 
>  <ref_mols>  (192)
x0104_0,x0161_0,x0195_0
 
>  <ref_pdb>  (192)
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>  (193)
CHR-SOS-f7373dd1-6
 
>  <G-TOT>  (193)
-37.101
 
>  <RESIDUE_1>  (193)
SER(144)A
 
>  <RESIDUE_2>  (193)
GLU(166)A
 
>  <RESIDUE_3>  (193)
GLN(189)A
 
>  <original SMILES>  (193)
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1
 
>  <ref_mols>  (193)
x0678_0,x0946_0
 
>  <ref_pdb>  (193)
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>  (194)
WAR-XCH-b6889685-28
 
>  <G-TOT>  (194)
-37.087
 
>  <RESIDUE_1>  (194)
HIS(41)A
 
>  <RESIDUE_2>  (194)
ASN(142)A
 
>  <RESIDUE_3>  (194)
GLN(189)A
 
>  <original SMILES>  (194)
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1
 
>  <ref_mols>  (194)
x0072_0,x0104_0,x0107_0,x0161_0,x0165_0
 
>  <ref_pdb>  (194)
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>  (195)
PET-SGC-59809fea-1
 
>  <G-TOT>  (195)
-37.022
 
>  <RESIDUE_1>  (195)
HIS(41)A
 
>  <RESIDUE_2>  (195)
SER(144)A
 
>  <RESIDUE_3>  (195)
GLU(166)A
 
>  <original SMILES>  (195)
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2
 
>  <ref_mols>  (195)
x0195_0,x0434_0
 
>  <ref_pdb>  (195)
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>  (196)
NIM-UNI-bb9030bf-14
 
>  <G-TOT>  (196)
-36.806
 
>  <RESIDUE_1>  (196)
HIS(41)A
 
>  <RESIDUE_2>  (196)
ASN(142)A
 
>  <RESIDUE_3>  (196)
SER(144)A
 
>  <original SMILES>  (196)
C=CC(=O)NC(C(=O)NCc1cncs1)c1cccnc1
 
>  <ref_mols>  (196)
x0434_0
 
>  <ref_pdb>  (196)
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>  (197)
GAB-REV-70cc3ca5-12
 
>  <G-TOT>  (197)
-36.793
 
>  <RESIDUE_1>  (197)
CYS(44)A
 
>  <RESIDUE_2>  (197)
SER(144)A
 
>  <RESIDUE_3>  (197)
GLU(166)A
 
>  <original SMILES>  (197)
Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1
 
>  <ref_mols>  (197)
x0107_0
 
>  <ref_pdb>  (197)
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>  (198)
MAT-GIT-deadff56-3
 
>  <G-TOT>  (198)
-36.696
 
>  <RESIDUE_1>  (198)
HIS(41)A
 
>  <RESIDUE_2>  (198)
CYS(44)A
 
>  <RESIDUE_3>  (198)
GLY(143)A
 
>  <original SMILES>  (198)
CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12
 
>  <ref_mols>  (198)
x0104_0,x0434_0,x0678_0
 
>  <ref_pdb>  (198)
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>  (199)
RAF-POL-b61b4b25-6
 
>  <G-TOT>  (199)
-36.618
 
>  <RESIDUE_1>  (199)
HIS(41)A
 
>  <RESIDUE_2>  (199)
ASN(142)A
 
>  <RESIDUE_3>  (199)
GLU(166)A
 
>  <original SMILES>  (199)
Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12
 
>  <ref_mols>  (199)
x0967_0
 
>  <ref_pdb>  (199)
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>  (200)
BAR-COM-4e090d3a-40
 
>  <G-TOT>  (200)
-36.611
 
>  <RESIDUE_1>  (200)
SER(144)A
 
>  <RESIDUE_2>  (200)
GLU(166)A
 
>  <RESIDUE_3>  (200)
GLN(189)A
 
>  <original SMILES>  (200)
O=C(NCc1cnn2ccccc12)c1cccnc1OCCO
 
>  <ref_mols>  (200)
x0434_0
 
>  <ref_pdb>  (200)
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>  (201)
BAR-COM-4e090d3a-41
 
>  <G-TOT>  (201)
-36.611
 
>  <RESIDUE_1>  (201)
SER(144)A
 
>  <RESIDUE_2>  (201)
GLU(166)A
 
>  <RESIDUE_3>  (201)
GLN(189)A
 
>  <original SMILES>  (201)
O=C(NCc1cnn2ccccc12)c1cccnc1OCCO
 
>  <ref_mols>  (201)
x0434_0
 
>  <ref_pdb>  (201)
x1093_0
 
$$$$
 
