@<TRIPOS>MOLECULE
BindingDB_10847
 21 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        92.9645   68.6518   -4.2986  N     
2    C        91.6864   68.2214   -4.0167  C     
3    N        92.5584   68.1994   -6.5898  N     
4    C        93.3712   68.6257   -5.5876  C     
5    C        90.8363   67.7852   -5.0237  C     
6    C        91.2997   67.7810   -6.3205  C     
7    N        91.0171   68.1379   -2.8527  N     
8    N        89.6667   67.4622   -4.4554  N     
9    C        89.7858   67.6732   -3.1346  C     
10   O        94.5061   69.0083   -5.8507  O     
11   O        90.4984   67.4395   -7.1783  O     
12   C        93.7794   69.1132   -3.1945  C     
13   C        93.0451   68.2030   -7.9589  C     
14   H        88.8721   67.1344   -4.9086  H     
15   H        89.0514   67.5133   -2.4427  H     
16   H        93.3023   69.9681   -2.7056  H     
17   H        94.7858   69.4225   -3.4880  H     
18   H        93.8867   68.3175   -2.4613  H     
19   H        93.3252   69.2175   -8.2532  H     
20   H        92.3265   67.8432   -8.6946  H     
21   H        93.9256   67.5616   -8.0337  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   12 1
     4    2    5 2
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    3   13 1
     9    4   10 2
    10    5    6 1
    11    5    8 1
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   14 1
    16    9   15 1
    17   12   16 1
    18   12   17 1
    19   12   18 1
    20   13   19 1
    21   13   20 1
    22   13   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.3142
  Crash		| -0.4922
  Polar		| 0.9968
  FragIndex	| 1
  FragRMSD	| 0.322

@<TRIPOS>MOLECULE
BindingDB_10849
 24 25 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        92.1201   68.3778   -3.8094  C     
2    C        91.0617   67.9399   -4.5945  C     
3    N        93.3297   68.7367   -4.3575  N     
4    N        92.4753   68.1423   -6.4926  N     
5    C        93.4809   68.5893   -5.6919  C     
6    C        91.2706   67.8276   -5.9632  C     
7    N        91.7157   68.4226   -2.5321  N     
8    N        90.0055   67.7527   -3.7693  N     
9    C        90.4292   68.0346   -2.5183  C     
10   O        94.5647   68.8928   -6.1862  O     
11   O        90.3317   67.4389   -6.6484  O     
12   C        94.3297   69.3016   -3.4760  C     
13   C        92.7167   68.0197   -7.9215  C     
14   C        88.6720   67.3764   -4.1178  C     
15   H        89.8588   67.9861   -1.6711  H     
16   H        93.9381   70.2229   -3.0348  H     
17   H        95.2692   69.5430   -3.9723  H     
18   H        94.5527   68.6010   -2.6712  H     
19   H        92.9793   68.9939   -8.3418  H     
20   H        91.8616   67.6465   -8.4887  H     
21   H        93.5424   67.3263   -8.0998  H     
22   H        88.2972   68.0241   -4.9127  H     
23   H        87.9869   67.4645   -3.2696  H     
24   H        88.6578   66.3429   -4.4694  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    2    8 1
     6    3    5 1
     7    3   12 1
     8    4    5 1
     9    4    6 1
    10    4   13 1
    11    5   10 2
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   14 1
    16    9   15 1
    17   12   16 1
    18   12   17 1
    19   12   18 1
    20   13   19 1
    21   13   20 1
    22   13   21 1
    23   14   22 1
    24   14   23 1
    25   14   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5702
  Crash		| -0.8917
  Polar		| 0.7767
  FragIndex	| 1
  FragRMSD	| 0.582

@<TRIPOS>MOLECULE
BindingDB_10850
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        92.0985   68.4371   -3.6596  C     
2    C        91.1064   67.9126   -4.4809  C     
3    N        93.3467   68.7459   -4.1313  N     
4    N        92.6797   67.9540   -6.2765  N     
5    C        93.6033   68.5014   -5.4357  C     
6    C        91.4334   67.6765   -5.8131  C     
7    N        91.5996   68.6075   -2.4294  N     
8    N        89.9917   67.7974   -3.7245  N     
9    C        90.3177   68.2095   -2.4799  C     
10   O        94.7086   68.8188   -5.8686  O     
11   O        90.5463   67.2067   -6.5176  O     
12   C        93.0333   67.6906   -7.6770  C     
13   C        94.2736   69.3621   -3.2051  C     
14   O        92.3645   67.3431  -10.7071  O     
15   C        92.4406   66.1461  -10.4485  C     
16   C        88.6827   67.3630   -4.1128  C     
17   C        93.7605   65.5579  -10.2610  C     
18   C        91.2042   65.4003  -10.3093  C     
19   C        94.0642   66.5257   -7.8199  C     
20   C        94.6586   66.3192   -9.2469  C     
21   H        89.6878   68.2407   -1.6743  H     
22   H        92.1550   67.4339   -8.2760  H     
23   H        93.4361   68.6051   -8.1272  H     
24   H        93.8846   70.3303   -2.8798  H     
25   H        95.2666   69.5331   -3.6226  H     
26   H        94.4015   68.7274   -2.3264  H     
27   H        88.3510   67.9166   -4.9928  H     
28   H        87.9502   67.5299   -3.3158  H     
29   H        88.7077   66.2971   -4.3432  H     
30   H        93.6795   64.5124   -9.9410  H     
31   H        94.2626   65.5548  -11.2344  H     
32   H        90.6242   65.8078   -9.4774  H     
33   H        91.3853   64.3417  -10.1160  H     
34   H        90.6198   65.4833  -11.2273  H     
35   H        94.9037   66.7323   -7.1504  H     
36   H        93.6061   65.5891   -7.4748  H     
37   H        95.5722   65.7311   -9.1408  H     
38   H        94.9534   67.2808   -9.6674  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    2    8 1
     6    3    5 1
     7    3   13 1
     8    4    5 1
     9    4    6 1
    10    4   12 1
    11    5   10 2
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   16 1
    16   12   19 1
    17   14   15 2
    18   15   17 1
    19   15   18 1
    20   17   20 1
    21   19   20 1
    22    9   21 1
    23   12   22 1
    24   12   23 1
    25   13   24 1
    26   13   25 1
    27   13   26 1
    28   16   27 1
    29   16   28 1
    30   16   29 1
    31   17   30 1
    32   17   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
    36   19   35 1
    37   19   36 1
    38   20   37 1
    39   20   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.1108
  Crash		| -1.5545
  Polar		| 1.3565
  FragIndex	| 1
  FragRMSD	| 0.600

@<TRIPOS>MOLECULE
BindingDB_50388141
 46 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        95.0981   64.5337   -9.7310  O     
2    C        93.9207   64.5781  -10.0633  C     
3    C        93.4782   63.5932  -10.9373  C     
4    N        94.0589   62.5698  -11.5991  N     
5    C        95.4526   62.2614  -11.6842  C     
6    C        93.0733   61.9129  -12.2451  C     
7    N        91.8916   62.5184  -12.0461  N     
8    C        92.1228   63.5688  -11.2423  C     
9    N        91.2740   64.5614  -10.8191  N     
10   C        89.8694   64.4429  -11.1452  C     
11   C        91.8057   65.5706  -10.0955  C     
12   O        91.1662   66.6115  -10.0218  O     
13   N        93.0637   65.5094   -9.5743  N     
14   C        93.5306   66.3454   -8.4474  C     
15   C        92.6883   67.5679   -7.9571  C     
16   N        92.5155   67.8371   -6.5225  N     
17   C        91.2797   67.6851   -5.9789  C     
18   O        90.2808   67.4472   -6.6482  O     
19   C        91.0693   67.8615   -4.6245  C     
20   N        89.9929   67.7655   -3.8177  N     
21   C        88.6491   67.4389   -4.1786  C     
22   C        90.4190   68.0493   -2.5723  C     
23   N        91.7306   68.3490   -2.5768  N     
24   C        92.1537   68.2426   -3.8465  C     
25   N        93.3879   68.4833   -4.4055  N     
26   C        94.4311   69.0335   -3.5655  C     
27   C        93.5292   68.2971   -5.7400  C     
28   O        94.6032   68.5860   -6.2529  O     
29   H        95.9744   63.0789  -12.1829  H     
30   H        95.6322   61.3438  -12.2498  H     
31   H        95.8759   62.1343  -10.6910  H     
32   H        93.1961   61.0912  -12.8411  H     
33   H        89.7280   64.3683  -12.2254  H     
34   H        89.2686   65.2797  -10.7891  H     
35   H        89.4659   63.5392  -10.6836  H     
36   H        93.6027   65.6908   -7.5691  H     
37   H        94.5409   66.6968   -8.6820  H     
38   H        93.0721   68.4730   -8.4315  H     
39   H        91.7050   67.3645   -8.3773  H     
40   H        88.2726   68.1583   -4.9043  H     
41   H        87.9835   67.4585   -3.3137  H     
42   H        88.6224   66.4411   -4.6147  H     
43   H        89.8311   68.0549   -1.7361  H     
44   H        94.3972   70.1261   -3.6205  H     
45   H        95.4248   68.7014   -3.8806  H     
46   H        94.3192   68.7409   -2.5184  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 1
     3    2   13 1
     4    3    4 1
     5    3    8 2
     6    4    5 1
     7    4    6 1
     8    6    7 2
     9    7    8 1
    10    8    9 1
    11    9   10 1
    12    9   11 1
    13   11   12 2
    14   11   13 1
    15   13   14 1
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   16   27 1
    20   17   18 2
    21   17   19 1
    22   19   20 1
    23   19   24 2
    24   20   21 1
    25   20   22 1
    26   22   23 2
    27   23   24 1
    28   24   25 1
    29   25   26 1
    30   25   27 1
    31   27   28 2
    32    5   29 1
    33    5   30 1
    34    5   31 1
    35    6   32 1
    36   10   33 1
    37   10   34 1
    38   10   35 1
    39   14   36 1
    40   14   37 1
    41   15   38 1
    42   15   39 1
    43   21   40 1
    44   21   41 1
    45   21   42 1
    46   22   43 1
    47   26   44 1
    48   26   45 1
    49   26   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6342
  Crash		| -2.2665
  Polar		| 1.1516
  FragIndex	| 1
  FragRMSD	| 0.745

@<TRIPOS>MOLECULE
BindingDB_50388142
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        92.4875   68.1264   -6.3475  N     
2    C        91.2811   67.7808   -5.8604  C     
3    N        93.2452   68.7250   -4.1793  N     
4    C        93.4083   68.6945   -5.5275  C     
5    C        92.0365   68.3153   -3.6704  C     
6    C        91.0068   67.8805   -4.5036  C     
7    N        89.9265   67.6863   -3.7288  N     
8    C        90.2919   67.9483   -2.4502  C     
9    N        91.5762   68.3454   -2.4041  N     
10   O        90.3534   67.4640   -6.5970  O     
11   C        94.3036   69.1564   -3.2929  C     
12   O        94.3857   69.2208   -6.0410  O     
13   C        88.6096   67.3247   -4.1409  C     
14   N        91.5897   64.7686  -10.8034  N     
15   C        92.5551   65.7195  -10.7286  C     
16   N        93.8813   65.4047  -10.7721  N     
17   C        94.2593   64.1344  -11.0819  C     
18   C        91.9703   63.4879  -11.1367  C     
19   C        93.3083   63.1535  -11.3251  C     
20   N        93.3540   61.8713  -11.7485  N     
21   C        92.0807   61.4255  -11.7742  C     
22   N        91.2282   62.4006  -11.4133  N     
23   C        94.5050   61.1012  -12.1141  C     
24   O        95.4309   63.7946  -11.2140  O     
25   O        92.2151   66.8955  -10.5893  O     
26   C        94.9097   66.4384  -10.5621  C     
27   C        90.1925   65.0554  -10.5619  C     
28   C        94.8256   67.4084   -9.3338  C     
29   C        93.9813   66.9656   -8.0898  C     
30   C        92.8074   67.9626   -7.7638  C     
31   H        89.6718   67.9017   -1.6359  H     
32   H        95.1830   68.5140   -3.4175  H     
33   H        94.0339   69.1343   -2.2288  H     
34   H        94.5836   70.1794   -3.5434  H     
35   H        88.2721   67.9632   -4.9596  H     
36   H        87.8952   67.4456   -3.3254  H     
37   H        88.5860   66.2822   -4.4597  H     
38   H        91.7801   60.4886  -12.0537  H     
39   H        94.9971   61.5529  -12.9817  H     
40   H        94.2389   60.0673  -12.3654  H     
41   H        95.2115   61.0779  -11.2797  H     
42   H        95.9090   65.9945  -10.4914  H     
43   H        94.9179   67.0466  -11.4752  H     
44   H        90.0850   65.5063   -9.5777  H     
45   H        89.5437   64.1775  -10.5912  H     
46   H        89.8187   65.7489  -11.3158  H     
47   H        95.8571   67.5837   -8.9915  H     
48   H        94.4870   68.3856   -9.7100  H     
49   H        93.5752   65.9682   -8.2605  H     
50   H        94.6552   66.8827   -7.2196  H     
51   H        91.9535   67.6376   -8.3673  H     
52   H        93.0468   68.9771   -8.0996  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   30 1
     4    2    6 1
     5    2   10 2
     6    3    4 1
     7    3    5 1
     8    3   11 1
     9    4   12 2
    10    5    6 2
    11    5    9 1
    12    6    7 1
    13    7    8 1
    14    7   13 1
    15    8    9 2
    16   14   15 1
    17   14   18 1
    18   14   27 1
    19   15   16 1
    20   15   25 2
    21   16   17 1
    22   16   26 1
    23   17   19 1
    24   17   24 2
    25   18   19 2
    26   18   22 1
    27   19   20 1
    28   20   21 1
    29   20   23 1
    30   21   22 2
    31   26   28 1
    32   28   29 1
    33   29   30 1
    34    8   31 1
    35   11   32 1
    36   11   33 1
    37   11   34 1
    38   13   35 1
    39   13   36 1
    40   13   37 1
    41   21   38 1
    42   23   39 1
    43   23   40 1
    44   23   41 1
    45   26   42 1
    46   26   43 1
    47   27   44 1
    48   27   45 1
    49   27   46 1
    50   28   47 1
    51   28   48 1
    52   29   49 1
    53   29   50 1
    54   30   51 1
    55   30   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0259
  Crash		| -2.3136
  Polar		| 1.7613
  FragIndex	| 1
  FragRMSD	| 0.540

@<TRIPOS>MOLECULE
BindingDB_50388143
 55 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        94.4964   71.2498  -10.1537  N     
2    C        94.9496   71.8089  -11.3086  C     
3    N        94.4642   72.9802  -11.7797  N     
4    C        93.5268   71.8741   -9.4378  C     
5    C        92.9576   73.0494   -9.8975  C     
6    C        93.4552   73.5968  -11.0731  C     
7    N        92.7564   74.7162  -11.3360  N     
8    C        91.8457   74.8495  -10.3545  C     
9    N        91.9435   73.8334   -9.4711  N     
10   C        94.9473   73.5612  -13.0131  C     
11   O        93.0996   71.4369   -8.3737  O     
12   O        95.8301   71.2425  -11.9558  O     
13   C        91.1086   73.6298   -8.3289  C     
14   N        93.2292   68.6313   -4.2171  N     
15   C        93.3843   68.6341   -5.5589  C     
16   N        92.4279   68.1589   -6.4057  N     
17   C        91.2162   67.7941   -5.9139  C     
18   C        92.0199   68.2191   -3.7109  C     
19   C        90.9723   67.8463   -4.5479  C     
20   N        89.8869   67.6670   -3.7676  N     
21   C        90.2870   67.8427   -2.4883  C     
22   N        91.5844   68.1861   -2.4417  N     
23   C        88.5459   67.4025   -4.1733  C     
24   O        90.2914   67.4302   -6.6329  O     
25   O        94.4333   69.0941   -6.0224  O     
26   C        92.6729   68.1244   -7.8541  C     
27   C        94.2479   69.1329   -3.3155  C     
28   C        93.8922   67.2661   -8.3036  C     
29   C        94.2604   67.3711   -9.8173  C     
30   C        94.2474   68.7838  -10.4819  C     
31   C        94.9961   69.9332   -9.7256  C     
32   H        91.1720   75.6176  -10.3071  H     
33   H        96.0193   73.7509  -12.9349  H     
34   H        94.4625   74.5092  -13.2714  H     
35   H        94.7724   72.8659  -13.8363  H     
36   H        90.6031   72.6628   -8.4084  H     
37   H        90.3419   74.4076   -8.2400  H     
38   H        91.7217   73.6437   -7.4250  H     
39   H        89.6947   67.7695   -1.6523  H     
40   H        88.2596   68.0685   -4.9913  H     
41   H        87.8305   67.5612   -3.3556  H     
42   H        88.4716   66.3658   -4.5099  H     
43   H        91.8144   67.7631   -8.4352  H     
44   H        92.8200   69.1583   -8.1679  H     
45   H        95.1836   68.5863   -3.4701  H     
46   H        93.9800   69.0423   -2.2539  H     
47   H        94.4268   70.1923   -3.5255  H     
48   H        94.7777   67.5332   -7.7263  H     
49   H        93.6746   66.2072   -8.0716  H     
50   H        95.2544   66.9443   -9.9591  H     
51   H        93.5512   66.7465  -10.3839  H     
52   H        94.6934   68.6965  -11.4795  H     
53   H        93.2007   69.0740  -10.6260  H     
54   H        96.0744   69.8338   -9.8917  H     
55   H        94.8644   69.7962   -8.6453  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   31 1
     4    2    3 1
     5    2   12 2
     6    3    6 1
     7    3   10 1
     8    4    5 1
     9    4   11 2
    10    5    6 2
    11    5    9 1
    12    6    7 1
    13    7    8 2
    14    8    9 1
    15    9   13 1
    16   14   15 1
    17   14   18 1
    18   14   27 1
    19   15   16 1
    20   15   25 2
    21   16   17 1
    22   16   26 1
    23   17   19 1
    24   17   24 2
    25   18   19 2
    26   18   22 1
    27   19   20 1
    28   20   21 1
    29   20   23 1
    30   21   22 2
    31   26   28 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35    8   32 1
    36   10   33 1
    37   10   34 1
    38   10   35 1
    39   13   36 1
    40   13   37 1
    41   13   38 1
    42   21   39 1
    43   23   40 1
    44   23   41 1
    45   23   42 1
    46   26   43 1
    47   26   44 1
    48   27   45 1
    49   27   46 1
    50   27   47 1
    51   28   48 1
    52   28   49 1
    53   29   50 1
    54   29   51 1
    55   30   52 1
    56   30   53 1
    57   31   54 1
    58   31   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5777
  Crash		| -1.7857
  Polar		| 0.7794
  FragIndex	| 1
  FragRMSD	| 0.515