@<TRIPOS>MOLECULE
BindingDB_17968
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3103   95.8847  143.7352  C     
2    C         7.6771   94.9929  141.5768  C     
3    C         8.8610   94.3485  142.0252  C     
4    C         9.2332   94.5220  143.3905  C     
5    N         8.4324   95.2805  144.1874  N     
6    N         6.9477   95.7382  142.4391  N     
7    N         6.5673   96.6214  144.5819  N     
8    N         7.2095   94.9138  140.3179  N     
9    C        10.3963   93.8615  144.0515  C     
10   C        11.1127   94.7419  145.1018  C     
11   C         9.6385   93.5520  141.1431  C     
12   C        10.8893   94.0251  140.6902  C     
13   C         9.2007   92.2710  140.7511  C     
14   C         9.9982   91.4874  139.9068  C     
15   C        11.7273   93.2543  139.8402  C     
16   C        11.2362   91.9749  139.4438  C     
17   C        13.3277   91.3469  138.5330  C     
18   C        13.7157   92.8449  138.4593  C     
19   O        11.9022   91.1900  138.5398  O     
20   N        12.9608   93.6782  139.3768  N     
21   C        13.5154   94.9999  139.6601  C     
22   C        14.0898   95.1648  141.1080  C     
23   C        13.9596   96.5981  141.6958  C     
24   O        15.1693   97.0367  142.3577  O     
25   C        15.0513   98.3271  142.9931  C     
26   H         5.7506   97.0569  144.2780  H     
27   H         6.8472   96.7046  145.5103  H     
28   H         6.3866   95.3700  140.0814  H     
29   H         7.6834   94.4028  139.6497  H     
30   H        10.0217   92.9653  144.5457  H     
31   H        11.1481   93.5381  143.3328  H     
32   H        11.3801   95.7151  144.6815  H     
33   H        12.0140   94.2449  145.4541  H     
34   H        10.4546   94.8922  145.9573  H     
35   H        11.1904   94.9513  141.0061  H     
36   H         8.3110   91.8959  141.0879  H     
37   H         9.6732   90.5612  139.6155  H     
38   H        13.7256   90.8186  137.6644  H     
39   H        13.7522   90.8978  139.4365  H     
40   H        14.7912   92.9074  138.6584  H     
41   H        13.5339   93.2035  137.4416  H     
42   H        14.3300   95.2417  138.9662  H     
43   H        12.7511   95.7478  139.4492  H     
44   H        13.5898   94.4701  141.7864  H     
45   H        15.1454   94.8760  141.0903  H     
46   H        13.7139   97.3132  140.9049  H     
47   H        13.1357   96.5916  142.4140  H     
48   H        14.8614   99.1093  142.2504  H     
49   H        15.9933   98.5526  143.4959  H     
50   H        14.2604   98.3464  143.7494  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   18   20 1
    23   20   21 1
    24   21   22 1
    25   22   23 1
    26   23   24 1
    27   24   25 1
    28    7   26 1
    29    7   27 1
    30    8   28 1
    31    8   29 1
    32    9   30 1
    33    9   31 1
    34   10   32 1
    35   10   33 1
    36   10   34 1
    37   12   35 1
    38   13   36 1
    39   14   37 1
    40   17   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5089
  Crash		| -0.9554
  Polar		| 4.1625
  FragIndex	| 1
  FragRMSD	| 0.329

@<TRIPOS>MOLECULE
BindingDB_17970
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.4464   96.0953  143.7182  C     
2    C         7.6861   95.0872  141.5958  C     
3    C         8.9852   94.6126  141.9443  C     
4    C         9.4773   94.9452  143.2402  C     
5    N         8.6795   95.6659  144.0731  N     
6    N         6.9679   95.8231  142.4891  N     
7    N         6.7437   96.8445  144.5853  N     
8    N         7.0982   94.8536  140.4035  N     
9    C        10.8172   94.5885  143.7854  C     
10   C        11.1631   93.0858  143.7066  C     
11   C         9.7489   93.8216  141.0401  C     
12   C        10.9603   94.2953  140.4830  C     
13   C         9.3023   92.5146  140.7378  C     
14   C        10.0922   91.6712  139.9340  C     
15   C        11.7890   93.4373  139.6986  C     
16   C        11.3208   92.1244  139.4146  C     
17   C        13.4371   91.4316  138.6196  C     
18   C        13.7704   92.9214  138.3530  C     
19   O        12.0091   91.2506  138.6123  O     
20   N        13.0387   93.8087  139.2466  N     
21   C        13.6287   95.0997  139.5458  C     
22   C        14.1514   95.2016  141.0103  C     
23   C        14.0666   96.6371  141.5598  C     
24   O        15.2289   96.9471  142.3441  O     
25   C        15.1336   98.1781  143.0831  C     
26   C        14.0626   90.4803  137.5724  C     
27   H         5.8835   97.2380  144.3198  H     
28   H         7.1251   97.0558  145.4589  H     
29   H         6.2139   95.2133  140.2228  H     
30   H         7.5347   94.3239  139.7208  H     
31   H        11.5906   95.1662  143.2650  H     
32   H        10.8761   94.8741  144.8418  H     
33   H        10.3571   92.4915  144.1497  H     
34   H        12.0983   92.8864  144.2475  H     
35   H        11.3033   92.7781  142.6592  H     
36   H        11.2309   95.2629  140.6694  H     
37   H         8.4295   92.1438  141.1438  H     
38   H         9.7722   90.7226  139.7296  H     
39   H        13.8373   91.1605  139.6024  H     
40   H        14.8585   93.0379  138.4595  H     
41   H        13.5090   93.1877  137.3234  H     
42   H        14.4685   95.3175  138.8717  H     
43   H        12.8820   95.8573  139.3184  H     
44   H        13.5744   94.5522  141.6776  H     
45   H        15.1890   94.8631  141.0518  H     
46   H        13.9777   97.3328  140.7189  H     
47   H        13.1796   96.6925  142.1980  H     
48   H        15.1976   99.0340  142.3994  H     
49   H        15.9599   98.2415  143.7898  H     
50   H        14.1942   98.2389  143.6546  H     
51   H        13.6412   90.6782  136.5822  H     
52   H        13.8478   89.4422  137.8349  H     
53   H        15.1428   90.6220  137.5351  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.3222
  Crash		| -1.1439
  Polar		| 4.2342
  FragIndex	| 1
  FragRMSD	| 0.597

@<TRIPOS>MOLECULE
BindingDB_17971
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3093   95.9468  143.7174  C     
2    C         7.6492   95.0522  141.5489  C     
3    C         8.8416   94.4167  141.9795  C     
4    C         9.2183   94.5698  143.3428  C     
5    N         8.4374   95.3271  144.1522  N     
6    N         6.9235   95.7976  142.4242  N     
7    N         6.6298   96.7061  144.5837  N     
8    N         7.1692   94.9739  140.2952  N     
9    C        10.3934   93.9316  143.9913  C     
10   C        11.0085   94.7643  145.1419  C     
11   C         9.6318   93.6568  141.0839  C     
12   C        10.8310   94.1983  140.5666  C     
13   C         9.3078   92.3131  140.8108  C     
14   C        10.1957   91.5124  140.0742  C     
15   C        11.7396   93.4208  139.8021  C     
16   C        11.3979   92.0563  139.5925  C     
17   C        13.0067   91.7829  137.9157  C     
18   C        13.7520   93.0453  138.4369  C     
19   O        12.2636   91.1868  138.9892  O     
20   N        12.9304   93.8892  139.2823  N     
21   C        13.4447   95.2211  139.5534  C     
22   C        13.9883   95.3909  141.0007  C     
23   C        14.1904   96.8911  141.3453  C     
24   O        15.2626   97.0836  142.2890  O     
25   C        15.1453   98.2498  143.1254  C     
26   C        13.9704   90.7291  137.3334  C     
27   H         5.8497   97.2139  144.2939  H     
28   H         6.9545   96.7863  145.4899  H     
29   H         6.3506   95.4431  140.0510  H     
30   H         7.6357   94.4572  139.6182  H     
31   H        10.1037   92.9563  144.3902  H     
32   H        11.1970   93.7421  143.2749  H     
33   H        11.2460   95.7530  144.7707  H     
34   H        11.9283   94.2814  145.4916  H     
35   H        10.3159   94.8683  145.9833  H     
36   H        11.0481   95.1749  140.7839  H     
37   H         8.4533   91.8968  141.1987  H     
38   H         9.9834   90.5245  139.9479  H     
39   H        12.3120   92.0657  137.1188  H     
40   H        14.6275   92.7397  139.0235  H     
41   H        14.0997   93.5919  137.5602  H     
42   H        14.2679   95.4898  138.8855  H     
43   H        12.6651   95.9562  139.3325  H     
44   H        13.2911   94.9442  141.7288  H     
45   H        14.9320   94.8683  141.1019  H     
46   H        14.4914   97.4176  140.4431  H     
47   H        13.2286   97.3119  141.6917  H     
48   H        15.1539   99.1817  142.5360  H     
49   H        15.9769   98.2908  143.8174  H     
50   H        14.2291   98.2130  143.7114  H     
51   H        14.5267   91.1417  136.4861  H     
52   H        13.4005   89.8619  136.9882  H     
53   H        14.6873   90.4008  138.0940  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.0933
  Crash		| -1.0982
  Polar		| 4.3394
  FragIndex	| 1
  FragRMSD	| 0.324

@<TRIPOS>MOLECULE
BindingDB_17972
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3026   95.8627  143.7480  C     
2    C         7.6747   94.9934  141.5878  C     
3    C         8.8834   94.3830  142.0162  C     
4    C         9.2726   94.5778  143.3740  C     
5    N         8.4533   95.3005  144.1862  N     
6    N         6.9319   95.7133  142.4576  N     
7    N         6.5384   96.5704  144.5951  N     
8    N         7.2046   94.9222  140.3246  N     
9    C        10.4591   93.9302  144.0083  C     
10   C        11.1334   94.7444  145.1390  C     
11   C         9.6697   93.6071  141.1073  C     
12   C        10.9112   94.0899  140.6391  C     
13   C         9.2323   92.3338  140.6882  C     
14   C        10.0220   91.5707  139.8148  C     
15   C        11.7460   93.3349  139.7724  C     
16   C        11.2680   92.0533  139.3675  C     
17   C        13.3891   91.4025  138.5342  C     
18   C        13.7765   92.9097  138.4540  C     
19   O        11.9548   91.2735  138.4657  O     
20   N        12.9847   93.7619  139.3259  N     
21   C        13.5051   95.0968  139.5965  C     
22   C        14.1352   95.2574  141.0182  C     
23   C        13.9743   96.6764  141.6360  C     
24   O        15.1681   97.0964  142.3332  O     
25   C        15.0478   98.3804  142.9823  C     
26   C        14.0449   90.5479  137.4185  C     
27   H         5.7090   96.9817  144.2946  H     
28   H         6.8116   96.6691  145.5220  H     
29   H         6.3781   95.3705  140.0893  H     
30   H         7.6963   94.4334  139.6508  H     
31   H        10.1257   92.9791  144.4222  H     
32   H        11.2350   93.7198  143.2760  H     
33   H        11.4040   95.7423  144.7889  H     
34   H        12.0459   94.2419  145.4696  H     
35   H        10.4587   94.8262  145.9903  H     
36   H        11.2061   95.0126  140.9641  H     
37   H         8.3342   91.9569  141.0098  H     
38   H         9.6912   90.6533  139.5050  H     
39   H        13.7325   91.0021  139.4961  H     
40   H        14.8366   92.9863  138.7129  H     
41   H        13.6514   93.2619  137.4251  H     
42   H        14.2760   95.3771  138.8672  H     
43   H        12.7051   95.8239  139.4284  H     
44   H        13.6972   94.5295  141.7021  H     
45   H        15.1944   95.0039  140.9494  H     
46   H        13.7478   97.4153  140.8592  H     
47   H        13.1357   96.6608  142.3397  H     
48   H        14.7938   99.1764  142.2711  H     
49   H        16.0083   98.6284  143.4410  H     
50   H        14.2889   98.3483  143.7720  H     
51   H        13.6957   90.8666  136.4341  H     
52   H        13.7895   89.4933  137.5532  H     
53   H        15.1323   90.6451  137.4541  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.6709
  Crash		| -1.1307
  Polar		| 4.1456
  FragIndex	| 1
  FragRMSD	| 0.351

@<TRIPOS>MOLECULE
BindingDB_18017
 51 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3194   95.9565  143.7542  C     
2    C         9.1641   94.5083  143.3448  C     
3    C         8.7341   94.3437  141.9963  C     
4    C         7.5519   95.0172  141.5927  C     
5    N         8.4321   95.3049  144.1652  N     
6    N         6.8933   95.7975  142.4806  N     
7    N         6.6668   96.7621  144.5966  N     
8    N         7.0387   94.9302  140.3528  N     
9    C        10.3676   93.8681  143.9531  C     
10   C        11.0089   94.7330  145.0703  C     
11   C         9.4755   93.5562  141.0840  C     
12   C         9.0656   92.2513  140.7608  C     
13   C         9.8705   91.4446  139.9435  C     
14   C        10.6801   94.0380  140.5580  C     
15   C        11.5724   93.2352  139.8044  C     
16   C        11.1255   91.9141  139.4880  C     
17   C        11.9491   91.0042  138.6524  C     
18   C        13.4461   91.3832  138.6534  C     
19   C        13.6135   92.9067  138.4771  C     
20   N        12.8327   93.6787  139.4299  N     
21   C        13.3986   94.9418  139.9136  C     
22   C        13.6360   94.9694  141.4616  C     
23   C        14.6167   95.9738  141.9058  C     
24   O        14.1725   97.2234  142.2039  O     
25   C        14.9352   98.3524  142.6188  C     
26   O        15.9217   95.6199  142.0381  O     
27   H         5.8899   97.2564  144.2917  H     
28   H         6.9953   96.8792  145.5031  H     
29   H         6.2208   95.4065  140.1345  H     
30   H         7.4873   94.3975  139.6710  H     
31   H        10.0582   92.9140  144.3860  H     
32   H        11.1377   93.6514  143.2092  H     
33   H        11.2369   95.7364  144.7013  H     
34   H        11.9358   94.2666  145.4101  H     
35   H        10.3273   94.8115  145.9216  H     
36   H         8.1877   91.8747  141.1253  H     
37   H         9.5473   90.5088  139.6945  H     
38   H        10.8867   95.0126  140.7312  H     
39   H        11.8667   89.9760  139.0118  H     
40   H        11.5686   91.0414  137.6338  H     
41   H        13.9007   91.0703  139.5933  H     
42   H        13.9607   90.8632  137.8421  H     
43   H        14.6828   93.1165  138.5456  H     
44   H        13.2926   93.1836  137.4721  H     
45   H        14.3449   95.1800  139.4191  H     
46   H        12.7276   95.7601  139.6426  H     
47   H        12.7044   95.2566  141.9685  H     
48   H        13.8981   93.9521  141.8325  H     
49   H        15.4821   98.1215  143.5293  H     
50   H        14.2600   99.1786  142.8168  H     
51   H        15.6311   98.6490  141.8336  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    6 2
    10    4    8 1
    11    9   10 1
    12   11   12 2
    13   11   14 1
    14   12   13 1
    15   13   16 2
    16   14   15 2
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25   22   23 1
    26   23   24 1
    27   23   26 2
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   17   40 1
    43   18   41 1
    44   18   42 1
    45   19   43 1
    46   19   44 1
    47   21   45 1
    48   21   46 1
    49   22   47 1
    50   22   48 1
    51   25   49 1
    52   25   50 1
    53   25   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9628
  Crash		| -1.0089
  Polar		| 4.4264
  FragIndex	| 1
  FragRMSD	| 0.545

@<TRIPOS>MOLECULE
BindingDB_18018
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6427   96.3307  143.5382  C     
2    C         9.1178   94.4625  143.4297  C     
3    C         8.7448   94.2455  142.0721  C     
4    C         7.7379   95.0851  141.5305  C     
5    N         8.5587   95.5066  144.0969  N     
6    N         7.2274   96.1063  142.2685  N     
7    N         7.2142   97.3930  144.2426  N     
8    N         7.2531   94.9498  140.2814  N     
9    C        10.1167   93.6753  144.1982  C     
10   C        10.9852   94.5845  145.0977  C     
11   C         9.4557   93.3441  141.2417  C     
12   C         9.0147   92.0299  141.0142  C     
13   C         9.7734   91.1619  140.2042  C     
14   C        10.6490   93.7754  140.6233  C     
15   C        11.4368   92.9414  139.7808  C     
16   C        10.9812   91.5988  139.6044  C     
17   C        11.7582   90.6010  138.8219  C     
18   C        13.2350   91.0324  138.6255  C     
19   C        13.2983   92.5204  138.2251  C     
20   N        12.6153   93.3729  139.1861  N     
21   C        13.2260   94.6670  139.4727  C     
22   C        13.6811   94.7675  140.9636  C     
23   C        13.2896   96.0921  141.6918  C     
24   C        14.3911   97.0331  141.9103  C     
25   O        15.4940   96.6214  142.5879  O     
26   O        14.2101   98.3639  141.6342  O     
27   C        15.0503   99.4786  141.9056  C     
28   H         6.6774   98.0831  143.8200  H     
29   H         7.5861   97.5453  145.1235  H     
30   H         6.5450   95.5348  139.9616  H     
31   H         7.5800   94.2491  139.6962  H     
32   H         9.5746   92.9447  144.8194  H     
33   H        10.7720   93.1139  143.5295  H     
34   H        11.5234   95.3141  144.4578  H     
35   H        11.7201   93.9879  145.6385  H     
36   H        10.3754   95.1264  145.8263  H     
37   H         8.1579   91.6940  141.4546  H     
38   H         9.4348   90.2090  140.0724  H     
39   H        10.9431   94.7364  140.8034  H     
40   H        11.7554   89.6295  139.3265  H     
41   H        11.2836   90.4764  137.8454  H     
42   H        13.7863   90.8792  139.5622  H     
43   H        13.6977   90.4016  137.8532  H     
44   H        14.3556   92.7774  138.1061  H     
45   H        12.8185   92.6412  137.2500  H     
46   H        14.0899   94.8831  138.8390  H     
47   H        12.5136   95.4476  139.2087  H     
48   H        13.2339   93.9488  141.5273  H     
49   H        14.7666   94.5955  141.0135  H     
50   H        12.4800   96.5934  141.1483  H     
51   H        12.8967   95.8255  142.6879  H     
52   H        14.4763  100.2047  142.4952  H     
53   H        15.3561   99.9454  140.9640  H     
54   H        15.9366   99.1857  142.4676  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    6 2
    10    4    8 1
    11    9   10 1
    12   11   12 2
    13   11   14 1
    14   12   13 1
    15   13   16 2
    16   14   15 2
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25   22   23 1
    26   23   24 1
    27   24   25 2
    28   24   26 1
    29   26   27 1
    30    7   28 1
    31    7   29 1
    32    8   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   10   35 1
    38   10   36 1
    39   12   37 1
    40   13   38 1
    41   14   39 1
    42   17   40 1
    43   17   41 1
    44   18   42 1
    45   18   43 1
    46   19   44 1
    47   19   45 1
    48   21   46 1
    49   21   47 1
    50   22   48 1
    51   22   49 1
    52   23   50 1
    53   23   51 1
    54   27   52 1
    55   27   53 1
    56   27   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.3088
  Crash		| -1.2456
  Polar		| 5.9747
  FragIndex	| 1
  FragRMSD	| 0.608

@<TRIPOS>MOLECULE
BindingDB_18019
 57 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3567   96.0977  143.6997  C     
2    C         9.2291   94.6693  143.3052  C     
3    C         8.7351   94.3886  141.9993  C     
4    C         7.5434   95.0389  141.5903  C     
5    N         8.5109   95.5068  144.0997  N     
6    N         6.8960   95.8706  142.4475  N     
7    N         6.7195   96.9230  144.5405  N     
8    N         7.0037   94.8940  140.3624  N     
9    C        10.4757   94.0374  143.8448  C     
10   C        11.1392   94.7164  145.0636  C     
11   C         9.4500   93.5367  141.1227  C     
12   C         9.0235   92.2061  140.9534  C     
13   C         9.8137   91.3233  140.2078  C     
14   C        10.6418   93.9564  140.5243  C     
15   C        11.5008   93.0912  139.8119  C     
16   C        11.0387   91.7460  139.6468  C     
17   C        11.8152   90.7565  138.8459  C     
18   C        13.3045   91.1317  138.7030  C     
19   C        13.4318   92.6344  138.3671  C     
20   N        12.7151   93.4937  139.2901  N     
21   C        13.3448   94.7874  139.5796  C     
22   C        14.0051   94.8673  140.9957  C     
23   C        13.8303   96.1983  141.7783  C     
24   C        13.7053   97.4672  140.8872  C     
25   C        14.9565   98.2562  140.7794  C     
26   C        16.1840  100.0013  139.5114  C     
27   O        15.8035   98.2916  141.8499  O     
28   O        15.1246   99.0685  139.6937  O     
29   H         5.9042   97.3844  144.2720  H     
30   H         7.0977   97.0595  145.4259  H     
31   H         6.1964   95.3760  140.1268  H     
32   H         7.4195   94.3193  139.7024  H     
33   H        10.2440   92.9994  144.1104  H     
34   H        11.2342   94.0266  143.0558  H     
35   H        11.4212   95.7471  144.8247  H     
36   H        12.0481   94.1716  145.3339  H     
37   H        10.4644   94.7140  145.9236  H     
38   H         8.1550   91.8612  141.3896  H     
39   H         9.4943   90.3558  140.0900  H     
40   H        10.9009   94.9689  140.6775  H     
41   H        11.7509   89.7721  139.3220  H     
42   H        11.3463   90.6908  137.8558  H     
43   H        13.8222   90.9231  139.6422  H     
44   H        13.7522   90.5146  137.9178  H     
45   H        14.5061   92.8434  138.2987  H     
46   H        13.0159   92.8034  137.3696  H     
47   H        14.1354   95.0202  138.8549  H     
48   H        12.6198   95.5776  139.4145  H     
49   H        13.5984   94.0698  141.6280  H     
50   H        15.0915   94.6871  140.9115  H     
51   H        12.9117   96.1163  142.4151  H     
52   H        14.6601   96.3102  142.4710  H     
53   H        13.3533   97.1966  139.8788  H     
54   H        12.9448   98.1350  141.3098  H     
55   H        16.1920  100.7353  140.3157  H     
56   H        16.0186  100.5233  138.5765  H     
57   H        17.1455   99.4877  139.4800  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    6 2
    10    4    8 1
    11    9   10 1
    12   11   12 2
    13   11   14 1
    14   12   13 1
    15   13   16 2
    16   14   15 2
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25   22   23 1
    26   23   24 1
    27   24   25 1
    28   25   27 2
    29   25   28 1
    30   26   28 1
    31    7   29 1
    32    7   30 1
    33    8   31 1
    34    8   32 1
    35    9   33 1
    36    9   34 1
    37   10   35 1
    38   10   36 1
    39   10   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   17   41 1
    44   17   42 1
    45   18   43 1
    46   18   44 1
    47   19   45 1
    48   19   46 1
    49   21   47 1
    50   21   48 1
    51   22   49 1
    52   22   50 1
    53   23   51 1
    54   23   52 1
    55   24   53 1
    56   24   54 1
    57   26   55 1
    58   26   56 1
    59   26   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.9382
  Crash		| -3.1504
  Polar		| 5.1478
  FragIndex	| 1
  FragRMSD	| 0.478

@<TRIPOS>MOLECULE
BindingDB_18036
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.5166   96.3068  143.6315  C     
2    C         9.0670   94.5126  143.4119  C     
3    C         8.6279   94.2910  142.0685  C     
4    C         7.5725   95.1147  141.5860  C     
5    N         8.4813   95.5083  144.1325  N     
6    N         7.0596   96.0992  142.3734  N     
7    N         7.0860   97.3257  144.3926  N     
8    N         7.0316   94.9840  140.3590  N     
9    C        10.1425   93.7623  144.1081  C     
10   C        11.3477   94.6900  144.4219  C     
11   C         9.3525   93.4454  141.1995  C     
12   C        10.3905   93.9844  140.4108  C     
13   C        11.1689   93.1630  139.5766  C     
14   C         9.1124   92.0530  141.1547  C     
15   C         9.9034   91.2223  140.3296  C     
16   C        10.9359   91.7623  139.5225  C     
17   N        11.6464   90.8851  138.7646  N     
18   C        13.0519   90.6155  138.7604  C     
19   C        13.6600   91.4317  137.6674  C     
20   C        14.1193   92.7522  137.9055  C     
21   C        14.6032   93.5517  136.8549  C     
22   C        14.6149   93.0569  135.5377  C     
23   C        14.1359   91.7562  135.2767  C     
24   C        13.6630   90.9503  136.3352  C     
25   F        14.0642   91.3258  134.0479  F     
26   F        15.0071   94.7649  137.1104  F     
27   H         6.5345   98.0207  144.0070  H     
28   H         7.4790   97.4471  145.2670  H     
29   H         6.2959   95.5535  140.0946  H     
30   H         7.3476   94.3044  139.7523  H     
31   H         9.7236   93.3568  145.0443  H     
32   H        10.4997   92.9043  143.5241  H     
33   H        11.7488   95.1145  143.4947  H     
34   H        12.1126   94.1025  144.9362  H     
35   H        11.0282   95.5024  145.0900  H     
36   H        10.6110   94.9840  140.4545  H     
37   H        11.8976   93.6137  139.0140  H     
38   H         8.3645   91.6427  141.7186  H     
39   H         9.7061   90.2146  140.3219  H     
40   H        11.1466   90.4229  138.0642  H     
41   H        13.5527   90.8557  139.6883  H     
42   H        13.1738   89.5423  138.5921  H     
43   H        14.0686   93.1291  138.8516  H     
44   H        14.9351   93.6478  134.7718  H     
45   H        13.2632   90.0234  136.1313  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    6 2
    10    4    8 1
    11    9   10 1
    12   11   12 2
    13   11   14 1
    14   12   13 1
    15   13   16 2
    16   14   15 2
    17   15   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 2
    22   19   24 1
    23   20   21 1
    24   21   22 2
    25   21   26 1
    26   22   23 1
    27   23   24 2
    28   23   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   15   39 1
    42   17   40 1
    43   18   41 1
    44   18   42 1
    45   20   43 1
    46   22   44 1
    47   24   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8165
  Crash		| -0.7868
  Polar		| 5.0022
  FragIndex	| 1
  FragRMSD	| 0.463

@<TRIPOS>MOLECULE
BindingDB_18037
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.4761   96.1945  143.6881  C     
2    C         9.2238   94.5857  143.4744  C     
3    C         8.8676   94.3656  142.1148  C     
4    C         7.7419   95.0725  141.6200  C     
5    N         8.5206   95.4992  144.1868  N     
6    N         7.0926   95.9682  142.4123  N     
7    N         6.8607   97.0928  144.4702  N     
8    N         7.2565   94.9149  140.3757  N     
9    C        10.2911   93.8606  144.2162  C     
10   C        11.5830   94.6932  144.3389  C     
11   C         9.6271   93.5097  141.2771  C     
12   C         9.1751   92.2184  140.9661  C     
13   C         9.9602   91.3764  140.1632  C     
14   C        10.8687   93.9487  140.7592  C     
15   C        11.6709   93.1421  139.8995  C     
16   C        11.2034   91.8171  139.6395  C     
17   C        11.9571   90.8805  138.7602  C     
18   C        13.4499   91.2596  138.6535  C     
19   C        13.6030   92.7727  138.4031  C     
20   N        12.8688   93.6002  139.3489  N     
21   C        13.4091   94.9371  139.5900  C     
22   C        13.9626   95.0690  141.0421  C     
23   C        13.8583   96.4840  141.6673  C     
24   O        15.0743   96.9608  142.2660  O     
25   C        14.9813   98.2610  142.8746  C     
26   H         6.1243   97.6262  144.1257  H     
27   H         7.1706   97.2267  145.3799  H     
28   H         6.4599   95.3908  140.0935  H     
29   H         7.6734   94.2816  139.7680  H     
30   H         9.9148   93.6380  145.2166  H     
31   H        10.5348   92.9065  143.7501  H     
32   H        11.9794   94.9244  143.3445  H     
33   H        12.3348   94.1208  144.8913  H     
34   H        11.4087   95.6279  144.8766  H     
35   H         8.2848   91.8755  141.3406  H     
36   H         9.6211   90.4348  139.9614  H     
37   H        11.1651   94.8878  141.0136  H     
38   H        11.8979   89.8624  139.1483  H     
39   H        11.5021   90.8819  137.7692  H     
40   H        13.9521   91.0023  139.5891  H     
41   H        13.9203   90.6870  137.8530  H     
42   H        14.6750   92.9955  138.4284  H     
43   H        13.2471   93.0041  137.3928  H     
44   H        14.2193   95.1980  138.8908  H     
45   H        12.6382   95.6799  139.3746  H     
46   H        13.4247   94.3773  141.6957  H     
47   H        15.0112   94.7592  141.0477  H     
48   H        13.4432   97.1883  140.9452  H     
49   H        13.1419   96.4204  142.4789  H     
50   H        14.6884   98.9964  142.1127  H     
51   H        15.9574   98.5238  143.2644  H     
52   H        14.2539   98.2759  143.6933  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    6 2
    10    4    8 1
    11    9   10 1
    12   11   12 2
    13   11   14 1
    14   12   13 1
    15   13   16 2
    16   14   15 2
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25   22   23 1
    26   23   24 1
    27   24   25 1
    28    7   26 1
    29    7   27 1
    30    8   28 1
    31    8   29 1
    32    9   30 1
    33    9   31 1
    34   10   32 1
    35   10   33 1
    36   10   34 1
    37   12   35 1
    38   13   36 1
    39   14   37 1
    40   17   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   19   42 1
    45   19   43 1
    46   21   44 1
    47   21   45 1
    48   22   46 1
    49   22   47 1
    50   23   48 1
    51   23   49 1
    52   25   50 1
    53   25   51 1
    54   25   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7660
  Crash		| -1.0054
  Polar		| 4.1003
  FragIndex	| 1
  FragRMSD	| 0.322

@<TRIPOS>MOLECULE
BindingDB_18038
 62 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.5815   96.4256  143.6268  C     
2    C         9.1953   94.6867  143.4692  C     
3    C         8.8226   94.4536  142.1161  C     
4    C         7.7745   95.2521  141.5822  C     
5    N         7.1895   96.2103  142.3486  N     
6    N         8.5631   95.6669  144.1614  N     
7    N         7.3121   95.1261  140.3248  N     
8    N         7.0564   97.4015  144.3833  N     
9    C        10.2969   94.0081  144.2003  C     
10   C        11.5410   94.9164  144.2857  C     
11   C         9.5207   93.5112  141.3230  C     
12   C        10.6560   93.9127  140.5834  C     
13   C         9.1394   92.1598  141.3360  C     
14   C         9.9278   91.2125  140.6720  C     
15   C        11.4482   92.9805  139.8571  C     
16   C        11.0902   91.6027  139.9686  C     
17   C        11.9252   90.5241  139.3606  C     
18   C        13.1763   91.0498  138.6120  C     
19   C        12.8336   92.4171  137.9575  C     
20   N        12.5119   93.3518  139.0465  N     
21   C        13.2333   94.6179  139.2305  C     
22   C        13.6879   94.8486  140.7024  C     
23   C        13.8922   96.3422  141.0656  C     
24   O        14.6960   96.4284  142.2593  O     
25   C        14.9582   97.7705  142.7037  C     
26   C        13.7050   92.9022  136.8409  C     
27   C        14.1066   94.7060  135.2248  C     
28   C        13.3953   94.1820  136.3226  C     
29   C        14.7895   92.1885  136.2773  C     
30   C        15.5044   92.7119  135.1809  C     
31   C        15.1394   93.9541  134.6340  C     
32   H         6.5721   95.6826  140.0218  H     
33   H         7.6999   94.4862  139.7126  H     
34   H         7.3792   97.5221  145.2892  H     
35   H         6.4565   98.0642  143.9939  H     
36   H         9.9604   93.7612  145.2164  H     
37   H        10.5763   93.0666  143.7232  H     
38   H        11.8712   95.2168  143.2893  H     
39   H        12.3502   94.3717  144.7700  H     
40   H        11.3238   95.8132  144.8694  H     
41   H        10.8833   94.9060  140.5666  H     
42   H         8.3151   91.8485  141.8660  H     
43   H         9.6575   90.2294  140.7174  H     
44   H        12.2478   89.8259  140.1363  H     
45   H        11.3078   89.9768  138.6523  H     
46   H        14.0132   91.1830  139.3117  H     
47   H        13.4602   90.3114  137.8578  H     
48   H        11.8941   92.2404  137.4179  H     
49   H        14.1373   94.7010  138.5862  H     
50   H        12.5955   95.4369  138.8960  H     
51   H        12.9633   94.4225  141.4104  H     
52   H        14.6398   94.3179  140.8543  H     
53   H        14.3973   96.8565  140.2386  H     
54   H        12.9040   96.8033  141.2228  H     
55   H        15.4808   98.3492  141.9313  H     
56   H        15.5985   97.7202  143.5848  H     
57   H        14.0271   98.2794  142.9786  H     
58   H        13.8733   95.6307  134.8576  H     
59   H        12.7127   94.7732  136.8379  H     
60   H        15.0831   91.2915  136.6535  H     
61   H        16.2840   92.1870  134.7813  H     
62   H        15.6628   94.3323  133.8392  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    1    8 1
     4    2    3 2
     5    2    6 1
     6    2    9 1
     7    3    4 1
     8    3   11 1
     9    4    5 2
    10    4    7 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   19   26 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29   26   28 1
    30   26   29 2
    31   27   28 2
    32   27   31 1
    33   29   30 1
    34   30   31 2
    35    7   32 1
    36    7   33 1
    37    8   34 1
    38    8   35 1
    39    9   36 1
    40    9   37 1
    41   10   38 1
    42   10   39 1
    43   10   40 1
    44   12   41 1
    45   13   42 1
    46   14   43 1
    47   17   44 1
    48   17   45 1
    49   18   46 1
    50   18   47 1
    51   19   48 1
    52   21   49 1
    53   21   50 1
    54   22   51 1
    55   22   52 1
    56   23   53 1
    57   23   54 1
    58   25   55 1
    59   25   56 1
    60   25   57 1
    61   27   58 1
    62   28   59 1
    63   29   60 1
    64   30   61 1
    65   31   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9012
  Crash		| -1.4137
  Polar		| 4.5090
  FragIndex	| 1
  FragRMSD	| 0.549

@<TRIPOS>MOLECULE
BindingDB_18039
 53 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.5464   96.3593  143.6799  C     
2    C         9.0896   94.5570  143.4369  C     
3    C         8.6599   94.3622  142.0949  C     
4    C         7.5908   95.1610  141.6273  C     
5    N         8.5096   95.5505  144.1635  N     
6    N         7.0733   96.1326  142.4218  N     
7    N         7.0897   97.3686  144.4289  N     
8    N         7.0962   95.0500  140.3729  N     
9    C        10.2016   93.8460  144.1167  C     
10   C        11.4449   94.7480  144.3731  C     
11   C         9.4219   93.5889  141.1948  C     
12   C         9.1660   92.2234  140.9514  C     
13   C        10.0497   91.4575  140.1603  C     
14   C        10.5644   94.1798  140.6240  C     
15   C        11.2396   92.0509  139.6984  C     
16   C        11.5301   93.3990  139.9544  C     
17   C        13.2587   92.5859  138.8862  C     
18   C        12.3212   91.5479  138.9934  C     
19   C        14.4764   92.3157  138.2313  C     
20   C        12.5334   90.2667  138.4432  C     
21   C        13.7269   90.0410  137.7487  C     
22   C        14.7068   91.0436  137.6538  C     
23   N        12.7674   93.7112  139.4763  N     
24   C        13.4322   95.0018  139.5261  C     
25   C        14.0761   95.3652  140.9081  C     
26   C        14.2251   96.8967  141.2225  C     
27   O        15.2460   97.1180  142.2115  O     
28   C        15.0616   98.3172  143.0184  C     
29   H         6.4486   97.9924  144.0723  H     
30   H         7.4860   97.5157  145.2962  H     
31   H         6.3754   95.6424  140.0726  H     
32   H         7.4489   94.3984  139.7421  H     
33   H         9.8446   93.4718  145.0800  H     
34   H        10.5149   92.9737  143.5465  H     
35   H        11.8304   95.1311  143.4310  H     
36   H        12.2238   94.1710  144.8635  H     
37   H        11.1863   95.5959  145.0167  H     
38   H         8.3472   91.7674  141.3595  H     
39   H         9.8672   90.4748  139.9940  H     
40   H        10.6701   95.1860  140.7440  H     
41   H        15.1962   93.0259  138.1481  H     
42   H        11.8175   89.5450  138.5438  H     
43   H        13.8730   89.1346  137.3186  H     
44   H        15.5746   90.8520  137.1695  H     
45   H        14.2397   95.0975  138.7758  H     
46   H        12.6818   95.7594  139.2614  H     
47   H        13.4038   94.9849  141.6832  H     
48   H        15.0339   94.8000  141.0402  H     
49   H        14.4642   97.4450  140.3061  H     
50   H        13.2575   97.2510  141.5967  H     
51   H        15.0241   99.2167  142.4065  H     
52   H        15.9027   98.4127  143.6987  H     
53   H        14.1653   98.2601  143.6368  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    1    7 1
     4    2    3 1
     5    2    5 2
     6    2    9 1
     7    3    4 2
     8    3   11 1
     9    4    6 1
    10    4    8 1
    11    9   10 1
    12   11   12 1
    13   11   14 2
    14   12   13 2
    15   13   15 1
    16   14   16 1
    17   15   16 2
    18   15   18 1
    19   16   23 1
    20   17   18 2
    21   17   19 1
    22   17   23 1
    23   18   20 1
    24   19   22 2
    25   20   21 2
    26   21   22 1
    27   23   24 1
    28   24   25 1
    29   25   26 1
    30   26   27 1
    31   27   28 1
    32    7   29 1
    33    7   30 1
    34    8   31 1
    35    8   32 1
    36    9   33 1
    37    9   34 1
    38   10   35 1
    39   10   36 1
    40   10   37 1
    41   12   38 1
    42   13   39 1
    43   14   40 1
    44   19   41 1
    45   20   42 1
    46   21   43 1
    47   22   44 1
    48   24   45 1
    49   24   46 1
    50   25   47 1
    51   25   48 1
    52   26   49 1
    53   26   50 1
    54   28   51 1
    55   28   52 1
    56   28   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.8520
  Crash		| -0.9834
  Polar		| 5.2402
  FragIndex	| 1
  FragRMSD	| 0.301