@<TRIPOS>MOLECULE
BindingDB_18050
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.8861   18.5671   31.7825  C     
2    N        12.9650   19.1701   30.9838  N     
3    N        13.4053   17.6837   29.2162  N     
4    C        12.7237   18.7409   29.7161  C     
5    N        14.0685   19.0387   33.0274  N     
6    N        11.8378   19.3712   28.9343  N     
7    C        14.3357   17.0409   29.9623  C     
8    C        14.6149   17.4676   31.2858  C     
9    C        15.9632   15.3327   30.1533  C     
10   C        16.2622   15.7451   31.4686  C     
11   N        15.5687   16.8010   31.9862  N     
12   N        15.0164   15.9907   29.4448  N     
13   C        17.3264   15.0767   32.2499  C     
14   N        17.0708   13.6630   32.4276  N     
15   C        17.8505   12.6802   31.7243  C     
16   C        16.1278   13.2535   33.3126  C     
17   C        15.4787   12.5059   35.5518  C     
18   C        16.4695   12.9162   34.6379  C     
19   C        14.7755   13.1742   32.9281  C     
20   C        13.7878   12.7572   33.8488  C     
21   C        14.1114   12.4106   35.1859  C     
22   C        13.1323   11.9844   36.0909  C     
23   O        12.0660   11.5640   35.6578  O     
24   N        13.3371   11.9980   37.3988  N     
25   C        12.5209   11.4215   38.4210  C     
26   C        13.4189   10.7029   39.4823  C     
27   C        14.4988    9.7356   38.9000  C     
28   C        13.9712    8.4106   38.5217  C     
29   O        14.1909    7.3432   39.3236  O     
30   O        13.5738    8.1744   37.2515  O     
31   C        11.6261   12.4153   39.0740  C     
32   O        11.2647   13.5641   38.4474  O     
33   O        11.0896   12.1714   40.2926  O     
34   H        14.7126   18.6180   33.6186  H     
35   H        13.5339   19.7825   33.3493  H     
36   H        11.6969   19.0613   28.0255  H     
37   H        11.3554   20.1467   29.2610  H     
38   H        16.4595   14.5497   29.7198  H     
39   H        18.2689   15.2594   31.7185  H     
40   H        17.4415   15.5531   33.2359  H     
41   H        18.4551   13.1105   30.9243  H     
42   H        17.1968   11.9299   31.2701  H     
43   H        18.5269   12.1875   32.4223  H     
44   H        15.7860   12.2556   36.5012  H     
45   H        17.4425   12.9605   34.9449  H     
46   H        14.4886   13.4279   31.9757  H     
47   H        12.8126   12.7278   33.5180  H     
48   H        14.1775   12.3642   37.6860  H     
49   H        11.8719   10.6540   37.9870  H     
50   H        13.9176   11.4628   40.1072  H     
51   H        12.7771   10.1182   40.1612  H     
52   H        14.9608   10.2050   38.0308  H     
53   H        15.2854    9.5977   39.6461  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    8 1
     4    2    4 1
     5    3    4 2
     6    3    7 1
     7    4    6 1
     8    7    8 2
     9    7   12 1
    10    8   11 1
    11    9   10 1
    12    9   12 2
    13   10   11 2
    14   10   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 1
    28   25   26 1
    29   25   31 1
    30   26   27 1
    31   27   28 1
    32   28   29 2
    33   28   30 1
    34   31   32 2
    35   31   33 1
    36    5   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40    9   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   17   44 1
    47   18   45 1
    48   19   46 1
    49   20   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7201
  Crash		| -1.1839
  Polar		| 4.2610
  FragIndex	| 1
  FragRMSD	| 1.011

@<TRIPOS>MOLECULE
BindingDB_20676
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.4449   17.5683   33.1441  C     
2    C        12.8180   18.8636   32.0145  C     
3    N        12.9005   18.0701   30.9155  N     
4    N        13.6016   18.6049   33.1026  N     
5    O        15.1059   17.4025   34.1567  O     
6    N        11.9480   19.8839   32.0169  N     
7    C        14.5599   16.7128   32.0451  C     
8    C        13.7719   17.0221   30.9351  C     
9    C        14.0598   16.1052   29.9469  C     
10   C        15.0075   15.2299   30.4723  C     
11   C        15.5337   14.1216   29.6527  C     
12   N        15.3020   15.6099   31.7503  N     
13   C        16.2201   14.9662   32.6554  C     
14   C        15.5638   14.0977   33.6715  C     
15   C        15.5225   13.1355   35.9174  C     
16   C        16.1314   13.9480   34.9542  C     
17   C        14.3860   13.3707   33.3708  C     
18   C        13.7588   12.5778   34.3502  C     
19   C        14.3123   12.4526   35.6469  C     
20   C        13.6981   11.7038   36.6525  C     
21   O        14.4054   11.0650   37.4129  O     
22   N        12.3836   11.6906   36.8306  N     
23   C        11.6527   11.1391   37.9513  C     
24   C        11.9952    9.6643   38.3663  C     
25   C        12.7120    8.7361   37.3366  C     
26   C        12.0587    8.5874   36.0196  C     
27   O        12.4201    7.5349   35.2416  O     
28   O        11.6362    9.6867   35.3571  O     
29   C        11.6956   12.0398   39.1383  C     
30   O        12.4446   13.1708   39.1885  O     
31   O        10.9286   11.7704   40.2239  O     
32   H        13.5371   19.1986   33.8732  H     
33   H        11.8964   20.4670   32.7909  H     
34   H        11.3649   20.0256   31.2553  H     
35   H        13.6599   16.0857   29.0029  H     
36   H        14.7369   13.3979   29.4484  H     
37   H        16.3592   13.5862   30.1176  H     
38   H        15.8879   14.5238   28.7017  H     
39   H        16.9344   14.3353   32.1351  H     
40   H        16.8197   15.7440   33.1377  H     
41   H        15.9629   13.0685   36.8395  H     
42   H        17.0010   14.4325   35.2015  H     
43   H        13.9702   13.4219   32.4366  H     
44   H        12.9028   12.0745   34.0938  H     
45   H        11.8445   12.1554   36.1706  H     
46   H        10.6124   11.1482   37.6255  H     
47   H        12.6560    9.6841   39.2448  H     
48   H        11.0722    9.1684   38.6901  H     
49   H        13.7385    9.1072   37.2240  H     
50   H        12.7716    7.7329   37.7870  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    8 1
     8    7    8 2
     9    7   12 1
    10    8    9 1
    11    9   10 2
    12   10   11 1
    13   10   12 1
    14   12   13 1
    15   13   14 1
    16   14   16 2
    17   14   17 1
    18   15   16 1
    19   15   19 2
    20   17   18 2
    21   18   19 1
    22   19   20 1
    23   20   21 2
    24   20   22 am
    25   22   23 1
    26   23   24 1
    27   23   29 1
    28   24   25 1
    29   25   26 1
    30   26   27 2
    31   26   28 1
    32   29   30 2
    33   29   31 1
    34    4   32 1
    35    6   33 1
    36    6   34 1
    37    9   35 1
    38   11   36 1
    39   11   37 1
    40   11   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   16   42 1
    45   17   43 1
    46   18   44 1
    47   22   45 1
    48   23   46 1
    49   24   47 1
    50   24   48 1
    51   25   49 1
    52   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.9253
  Crash		| -1.6221
  Polar		| 4.8000
  FragIndex	| 1
  FragRMSD	| 1.365

@<TRIPOS>MOLECULE
BindingDB_50008294
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        13.8969   18.8069   32.6943  N     
2    C        13.0166   18.7824   31.6609  C     
3    N        13.1867   17.8810   30.6602  N     
4    C        14.9245   17.9835   32.7823  C     
5    C        15.1173   16.9968   31.8028  C     
6    C        14.2075   16.9721   30.7090  C     
7    C        14.3481   15.9898   29.7113  C     
8    C        15.3207   14.9792   29.8469  C     
9    C        16.1805   14.9443   30.9682  C     
10   C        16.1077   16.0002   31.9019  C     
11   O        15.6518   18.0957   33.7576  O     
12   N        11.9772   19.6290   31.6777  N     
13   C        17.0793   13.7659   31.1993  C     
14   N        17.3383   13.4358   32.6153  N     
15   C        16.2980   13.1233   33.4928  C     
16   C        18.7308   13.4943   33.0393  C     
17   C        19.0116   14.6586   33.6991  C     
18   C        16.5173   12.9196   34.8856  C     
19   C        15.4632   12.6598   35.7812  C     
20   C        14.1185   12.6081   35.3455  C     
21   C        13.8885   12.7887   33.9599  C     
22   C        14.9468   13.0198   33.0631  C     
23   C        13.0574   12.3783   36.2239  C     
24   N        13.2115   11.6106   37.3065  N     
25   O        11.9268   12.7921   35.9633  O     
26   C        12.1777   11.1303   38.1851  C     
27   C        11.5861   12.2406   38.9846  C     
28   C        11.1129   10.2750   37.4194  C     
29   C        11.4052    8.7553   37.3741  C     
30   O        11.2762   12.0746   40.2923  O     
31   O        11.2961   13.4463   38.4314  O     
32   C        12.4627    8.3859   36.4172  C     
33   O        12.1460    7.9710   35.1710  O     
34   O        13.7241    8.1936   36.8544  O     
35   C        19.2653   15.6762   34.2765  C     
36   H        12.5536   17.8555   29.9306  H     
37   H        13.7157   15.9760   28.9099  H     
38   H        15.3675   14.2416   29.1361  H     
39   H        16.7478   16.0152   32.7026  H     
40   H        11.3162   19.6135   30.9645  H     
41   H        11.8840   20.2533   32.4172  H     
42   H        16.6513   12.8761   30.7339  H     
43   H        17.9897   13.9933   30.6350  H     
44   H        18.9761   12.6399   33.6760  H     
45   H        19.4262   13.4347   32.1943  H     
46   H        17.4403   12.9940   35.2931  H     
47   H        15.6850   12.5491   36.7778  H     
48   H        12.9401   12.7257   33.5817  H     
49   H        14.7013   13.1116   32.0790  H     
50   H        14.1050   11.2677   37.4751  H     
51   H        12.6797   10.4884   38.9059  H     
52   H        10.1353   10.3766   37.9103  H     
53   H        11.0134   10.6234   36.3830  H     
54   H        11.6763    8.3921   38.3714  H     
55   H        10.4789    8.2451   37.0794  H     
56   H        19.4613   16.4601   34.7277  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 1
     6    4    5 1
     7    4   11 2
     8    5    6 2
     9    5   10 1
    10    6    7 1
    11    7    8 2
    12    8    9 1
    13    9   10 2
    14    9   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   15   18 2
    19   15   22 1
    20   16   17 1
    21   17   35 3
    22   18   19 1
    23   19   20 2
    24   20   21 1
    25   20   23 1
    26   21   22 2
    27   23   24 am
    28   23   25 2
    29   24   26 1
    30   26   27 1
    31   26   28 1
    32   27   30 2
    33   27   31 1
    34   28   29 1
    35   29   32 1
    36   32   33 1
    37   32   34 2
    38    3   36 1
    39    7   37 1
    40    8   38 1
    41   10   39 1
    42   12   40 1
    43   12   41 1
    44   13   42 1
    45   13   43 1
    46   16   44 1
    47   16   45 1
    48   18   46 1
    49   19   47 1
    50   21   48 1
    51   22   49 1
    52   24   50 1
    53   26   51 1
    54   28   52 1
    55   28   53 1
    56   29   54 1
    57   29   55 1
    58   35   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5096
  Crash		| -1.1391
  Polar		| 4.2259
  FragIndex	| 1
  FragRMSD	| 0.908