@<TRIPOS>MOLECULE
BindingDB_50118239
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.6971   -2.0213   12.7747  C     
2    C        35.4863   -4.8692   13.5590  C     
3    C        36.5016   -3.9847   13.5696  C     
4    N        36.5945   -2.9674   12.6676  N     
5    C        35.6026   -2.8609   11.7381  C     
6    N        34.6254   -3.7652   11.6945  N     
7    C        34.5506   -4.7596   12.5743  C     
8    O        33.6334   -5.5681   12.5207  O     
9    O        35.5419   -1.9510   10.9097  O     
10   O        37.2537   -0.8170   13.3939  O     
11   C        38.2885    0.1672   13.2617  C     
12   C        39.0645   -0.2215   11.9683  C     
13   C        38.3739   -1.5154   11.4915  C     
14   C        37.6517    1.5971   13.3814  C     
15   O        37.8021    2.4593   12.2372  O     
16   O        39.2749   -2.4665   10.9389  O     
17   O        40.4423   -0.4458   12.2883  O     
18   P        38.9397    3.5326   12.2290  P     
19   O        38.9947    4.1970   13.5238  O     
20   O        40.2876    2.8180   11.9620  O     
21   O        38.5391    4.4915   11.0680  O     
22   P        39.6993    5.2611   10.3800  P     
23   O        39.8105    6.7499   10.7970  O     
24   O        39.3667    5.2722    8.9706  O     
25   O        41.0609    4.5359   10.4899  O     
26   H        38.4883   -2.4362   13.4048  H     
27   H        35.4252   -5.5702   14.2684  H     
28   H        37.1744   -4.0737   14.3038  H     
29   H        33.9417   -3.7162   11.0046  H     
30   H        38.9462    0.0424   14.1258  H     
31   H        39.0063    0.5458   11.1964  H     
32   H        37.6203   -1.2797   10.7324  H     
33   H        36.5730    1.4827   13.4967  H     
34   H        37.9867    2.0785   14.3095  H     
35   H        39.3029   -2.2296    9.9825  H     
36   H        40.8925   -0.5991   11.4334  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   10 1
     3    1   13 1
     4    2    3 2
     5    2    7 1
     6    3    4 1
     7    4    5 1
     8    5    6 1
     9    5    9 2
    10    6    7 1
    11    7    8 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   17 1
    17   13   16 1
    18   14   15 1
    19   15   18 1
    20   18   19 2
    21   18   20 1
    22   18   21 1
    23   21   22 1
    24   22   23 1
    25   22   24 2
    26   22   25 1
    27    1   26 1
    28    2   27 1
    29    3   28 1
    30    6   29 1
    31   11   30 1
    32   12   31 1
    33   13   32 1
    34   14   33 1
    35   14   34 1
    36   16   35 1
    37   17   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5079
  Crash		| -1.4175
  Polar		| 5.9804
  FragIndex	| 1
  FragRMSD	| 1.058

@<TRIPOS>MOLECULE
BindingDB_50292715
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7653   -4.0866   13.5025  C     
2    C        36.4259   -2.9371   13.2639  C     
3    N        36.0582   -2.0918   12.2497  N     
4    C        35.0028   -2.4478   11.4786  C     
5    N        34.3473   -3.5851   11.7181  N     
6    C        34.7007   -4.3995   12.7095  C     
7    O        34.0644   -5.4280   12.8822  O     
8    O        34.5981   -1.7936   10.5284  O     
9    C        36.8609   -0.9083   11.9703  C     
10   O        38.1866   -1.3086   11.6008  O     
11   C        39.1152   -0.2757   11.9501  C     
12   C        38.3388    0.8042   12.7581  C     
13   C        37.0314    0.0862   13.1399  C     
14   O        35.9358    0.9933   13.2768  O     
15   O        38.0843    1.9596   11.9476  O     
16   C        40.3290   -0.8733   12.7242  C     
17   N        41.1468   -1.8479   11.9323  N     
18   C        42.6118   -1.8123   12.2677  C     
19   C        43.4577   -2.7221   11.3313  C     
20   C        42.8995   -4.1754   11.2752  C     
21   C        41.3725   -4.1418   10.9604  C     
22   C        40.6215   -3.2519   11.9761  C     
23   C        43.6658   -5.0308   10.3334  C     
24   O        43.0353   -5.7816    9.3956  O     
25   O        45.0162   -5.1115   10.4892  O     
26   C        43.6335   -6.7086    8.4776  C     
27   C        42.6260   -7.0376    7.3603  C     
28   H        36.0565   -4.7002   14.2318  H     
29   H        37.2185   -2.7321   13.8261  H     
30   H        33.6072   -3.8340   11.1459  H     
31   H        36.4633   -0.3446   11.1180  H     
32   H        39.5038    0.1569   11.0230  H     
33   H        38.8849    1.1293   13.6502  H     
34   H        37.1727   -0.4329   14.0928  H     
35   H        35.2232    0.4698   13.6902  H     
36   H        38.2413    2.7299   12.5389  H     
37   H        40.9453   -0.0169   13.0069  H     
38   H        39.9847   -1.3218   13.6586  H     
39   H        41.0893   -1.5361   10.9610  H     
40   H        42.9942   -0.7917   12.1585  H     
41   H        42.7720   -2.1136   13.3044  H     
42   H        43.4643   -2.2928   10.3252  H     
43   H        44.4942   -2.7449   11.6915  H     
44   H        43.0150   -4.6221   12.2676  H     
45   H        41.2054   -3.7448    9.9556  H     
46   H        40.9649   -5.1578   11.0012  H     
47   H        40.7295   -3.6682   12.9804  H     
48   H        39.5642   -3.2836   11.7149  H     
49   H        44.5402   -6.2805    8.0405  H     
50   H        43.8972   -7.6262    9.0103  H     
51   H        41.7291   -7.4976    7.7831  H     
52   H        43.0710   -7.7317    6.6446  H     
53   H        42.3387   -6.1244    6.8343  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   20   23 1
    25   21   22 1
    26   23   24 1
    27   23   25 2
    28   24   26 1
    29   26   27 1
    30    1   28 1
    31    2   29 1
    32    5   30 1
    33    9   31 1
    34   11   32 1
    35   12   33 1
    36   13   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   19   42 1
    45   19   43 1
    46   20   44 1
    47   21   45 1
    48   21   46 1
    49   22   47 1
    50   22   48 1
    51   26   49 1
    52   26   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.9238
  Crash		| -0.7207
  Polar		| 4.3302
  FragIndex	| 1
  FragRMSD	| 0.243

@<TRIPOS>MOLECULE
BindingDB_50292718
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.6276   -4.0546   13.5808  C     
2    C        36.2800   -2.8986   13.3532  C     
3    N        35.9750   -2.0965   12.2840  N     
4    C        34.9833   -2.4949   11.4562  C     
5    N        34.3487   -3.6460   11.6767  N     
6    C        34.6539   -4.4270   12.7084  C     
7    O        34.0653   -5.4897   12.8411  O     
8    O        34.6282   -1.8725   10.4645  O     
9    C        36.7966   -0.9258   12.0049  C     
10   O        38.1301   -1.3672   11.7488  O     
11   C        39.0701   -0.3377   12.0590  C     
12   C        38.2785    0.7890   12.7810  C     
13   C        36.9368    0.1212   13.1296  C     
14   O        35.8486    1.0432   13.1621  O     
15   O        38.0803    1.9007   11.9033  O     
16   C        40.2220   -0.9564   12.9035  C     
17   N        40.8440   -2.2450   12.4612  N     
18   C        40.0543   -3.4977   12.5436  C     
19   C        41.0379   -4.5421   11.9980  C     
20   C        41.7729   -3.7847   10.8761  C     
21   C        41.4826   -2.2866   11.1258  C     
22   H        35.8684   -4.6288   14.3565  H     
23   H        37.0179   -2.6553   13.9737  H     
24   H        33.6578   -3.9301   11.0581  H     
25   H        36.4670   -0.3966   11.1017  H     
26   H        39.4822    0.0420   11.1203  H     
27   H        38.7771    1.1469   13.6870  H     
28   H        37.0184   -0.3559   14.1107  H     
29   H        35.2185    0.6608   13.8051  H     
30   H        38.7819    2.5423   12.1436  H     
31   H        41.0231   -0.2138   12.9599  H     
32   H        39.8600   -1.1032   13.9257  H     
33   H        41.6138   -2.3865   13.1208  H     
34   H        39.7656   -3.7232   13.5738  H     
35   H        39.1662   -3.4940   11.8995  H     
36   H        41.7422   -4.8390   12.7811  H     
37   H        40.5183   -5.4295   11.6242  H     
38   H        42.8460   -3.9929   10.9031  H     
39   H        41.3759   -4.0881    9.9048  H     
40   H        40.8137   -1.9072   10.3471  H     
41   H        42.4051   -1.6992   11.1215  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   21 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24    1   22 1
    25    2   23 1
    26    5   24 1
    27    9   25 1
    28   11   26 1
    29   12   27 1
    30   13   28 1
    31   14   29 1
    32   15   30 1
    33   16   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   18   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4042
  Crash		| -0.6520
  Polar		| 4.3551
  FragIndex	| 1
  FragRMSD	| 0.241

@<TRIPOS>MOLECULE
BindingDB_50292719
 44 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.9344   -4.0010   13.4347  C     
2    C        36.5643   -2.8726   13.0520  C     
3    N        36.1045   -2.1029   12.0162  N     
4    C        34.9833   -2.5105   11.3813  C     
5    N        34.3668   -3.6340   11.7498  N     
6    C        34.8177   -4.3788   12.7538  C     
7    O        34.2233   -5.4077   13.0408  O     
8    O        34.4686   -1.8951   10.4603  O     
9    C        36.8256   -0.8960   11.6193  C     
10   O        38.2372   -1.1581   11.5743  O     
11   C        38.9517   -0.1761   12.3363  C     
12   C        37.9328    0.3944   13.3440  C     
13   C        36.6108    0.3118   12.5668  C     
14   O        36.4063    1.5173   11.8254  O     
15   O        38.2826    1.7201   13.7566  O     
16   C        40.2311   -0.7653   12.9989  C     
17   N        41.0533   -1.5903   12.0452  N     
18   C        40.6670   -3.0450   12.0423  C     
19   C        41.4055   -3.8322   10.9317  C     
20   C        42.9374   -3.6783   11.0845  C     
21   C        43.3388   -2.1840   11.1380  C     
22   C        42.5341   -1.4214   12.2245  C     
23   H        36.2913   -4.5536   14.1817  H     
24   H        37.3947   -2.6242   13.5337  H     
25   H        33.5787   -3.9211   11.2634  H     
26   H        36.5590   -0.6030   10.5997  H     
27   H        39.2538    0.6163   11.6428  H     
28   H        37.8611   -0.2475   14.2291  H     
29   H        35.7631    0.1631   13.2421  H     
30   H        35.4867    1.8069   12.0067  H     
31   H        37.5706    2.0077   14.3685  H     
32   H        40.8020    0.0886   13.3779  H     
33   H        39.9591   -1.3668   13.8733  H     
34   H        40.8534   -1.2372   11.1048  H     
35   H        40.8898   -3.4987   13.0146  H     
36   H        39.5965   -3.1690   11.8671  H     
37   H        41.1305   -4.8898   10.9877  H     
38   H        41.0930   -3.4521    9.9555  H     
39   H        43.2617   -4.1775   12.0027  H     
40   H        43.4362   -4.1632   10.2437  H     
41   H        44.4085   -2.1027   11.3464  H     
42   H        43.1479   -1.7240   10.1656  H     
43   H        42.7977   -0.3626   12.1434  H     
44   H        42.8386   -1.7702   13.2167  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   20   39 1
    42   20   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6382
  Crash		| -0.8793
  Polar		| 4.3220
  FragIndex	| 1
  FragRMSD	| 0.684

@<TRIPOS>MOLECULE
BindingDB_50292720
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7520   -4.1432   13.5149  C     
2    C        36.4360   -3.0138   13.2487  C     
3    N        36.0878   -2.1895   12.2148  N     
4    C        35.0144   -2.5307   11.4657  C     
5    N        34.3481   -3.6547   11.7215  N     
6    C        34.6958   -4.4644   12.7183  C     
7    O        34.0689   -5.5027   12.8866  O     
8    O        34.5976   -1.8677   10.5249  O     
9    C        36.8999   -1.0131   11.9313  C     
10   O        38.2683   -1.3675   11.6808  O     
11   C        39.1102   -0.2371   11.9826  C     
12   C        38.2457    0.8005   12.7509  C     
13   C        36.9657    0.0151   13.0839  C     
14   O        35.8020    0.8496   13.1166  O     
15   O        37.9485    1.9280   11.9203  O     
16   C        40.3884   -0.7440   12.7388  C     
17   N        41.7214   -0.2536   12.2570  N     
18   C        42.2975   -1.0269   11.1123  C     
19   C        43.7317   -0.5236   10.8038  C     
20   O        43.7422    0.9012   10.5641  O     
21   C        43.2369    1.6569   11.6821  C     
22   C        41.7866    1.2237   12.0307  C     
23   H        36.0135   -4.7332   14.2749  H     
24   H        37.2230   -2.8069   13.8190  H     
25   H        33.5959   -3.8947   11.1542  H     
26   H        36.5453   -0.4849   11.0340  H     
27   H        39.3968    0.1867   11.0159  H     
28   H        38.7144    1.1673   13.6611  H     
29   H        37.0867   -0.4875   14.0511  H     
30   H        35.4123    0.7245   14.0002  H     
31   H        38.1204    2.7167   12.4809  H     
32   H        40.3299   -0.4996   13.8014  H     
33   H        40.4212   -1.8388   12.7148  H     
34   H        42.3658   -0.4254   13.0365  H     
35   H        42.3476   -2.0906   11.3679  H     
36   H        41.6864   -0.9183   10.2098  H     
37   H        44.4036   -0.7748   11.6323  H     
38   H        44.1013   -1.0331    9.9092  H     
39   H        43.8842    1.5249   12.5555  H     
40   H        43.2499    2.7159   11.4107  H     
41   H        41.1294    1.5267   11.2086  H     
42   H        41.4742    1.7607   12.9356  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.9301
  Crash		| -0.6369
  Polar		| 5.5864
  FragIndex	| 1
  FragRMSD	| 0.155

@<TRIPOS>MOLECULE
BindingDB_50292721
 74 78 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        36.2138   -5.4323   14.3085  C     
2    C        35.7574   -4.4763   13.3005  C     
3    C        36.4973   -3.3759   13.0297  C     
4    N        36.1298   -2.4571   12.0800  N     
5    C        34.9750   -2.6564   11.4138  C     
6    O        34.5340   -1.8823   10.5748  O     
7    N        34.2373   -3.7326   11.6676  N     
8    C        34.5964   -4.6319   12.5784  C     
9    O        33.8511   -5.5908   12.7268  O     
10   C        36.9638   -1.2906   11.8413  C     
11   C        36.7899   -0.2075   12.9191  C     
12   C        38.1274    0.5507   12.8896  C     
13   C        39.0820   -0.4111   12.1179  C     
14   O        38.3586   -1.6222   11.8679  O     
15   C        40.3883   -0.7444   12.8898  C     
16   O        41.1854   -1.7939   12.3068  O     
17   P        42.0646   -1.4738   11.0593  P     
18   O        42.4420   -0.0864   10.9487  O     
19   O        43.3752   -2.2642   11.2307  O     
20   O        41.4715   -1.9767    9.7263  O     
21   O        37.9298    1.8195   12.2280  O     
22   P        38.9455    2.9592   12.5248  P     
23   O        40.1215    2.7056   11.7132  O     
24   O        38.2210    4.2611   12.0587  O     
25   P        39.0431    5.5703   12.2140  P     
26   O        38.1181    6.6726   12.1212  O     
27   O        39.6821    5.6907   13.6148  O     
28   O        40.1664    5.6932   11.1429  O     
29   C        39.7571    5.7801    9.7659  C     
30   C        40.9592    5.3878    8.8824  C     
31   C        42.1719    6.3263    9.0282  C     
32   C        42.9547    5.9900    7.7479  C     
33   C        41.8310    5.6088    6.7474  C     
34   O        40.6103    5.4440    7.4925  O     
35   N        41.6133    6.5951    5.7213  N     
36   C        41.8731    6.4396    4.4029  C     
37   N        41.5704    7.5482    3.7099  N     
38   C        41.1030    8.4305    4.6055  C     
39   C        41.1217    7.8430    5.8641  C     
40   N        40.6793    8.5275    6.9498  N     
41   C        40.2267    9.8031    6.8262  C     
42   N        40.2097   10.3958    5.6063  N     
43   C        40.6303    9.7505    4.4843  C     
44   N        40.5742   10.3791    3.2977  N     
45   O        43.8542    4.9008    7.9617  O     
46   O        42.9004    6.0620   10.2509  O     
47   P        42.8737    7.1786   11.3466  P     
48   O        41.6142    7.8855   11.3431  O     
49   O        43.0472    6.5115   12.7282  O     
50   O        44.0307    8.1760   11.1509  O     
51   O        39.3534    3.0131   14.0191  O     
52   H        35.5164   -6.2583   14.4597  H     
53   H        36.3445   -4.9304   15.2701  H     
54   H        37.1733   -5.8562   14.0039  H     
55   H        37.3453   -3.2366   13.5380  H     
56   H        33.4192   -3.8722   11.1688  H     
57   H        36.7586   -0.8413   10.8617  H     
58   H        35.9282    0.4275   12.7012  H     
59   H        36.6392   -0.6715   13.9012  H     
60   H        38.4301    0.6832   13.9334  H     
61   H        39.3421    0.0180   11.1456  H     
62   H        40.9743    0.1628   13.0510  H     
63   H        40.1067   -1.1174   13.8771  H     
64   H        38.9323    5.0953    9.5310  H     
65   H        39.4440    6.8004    9.5339  H     
66   H        41.2452    4.3555    9.1236  H     
67   H        41.8153    7.3610    8.9403  H     
68   H        43.5403    6.8511    7.4060  H     
69   H        42.0660    4.6432    6.2929  H     
70   H        42.2625    5.5935    3.9739  H     
71   H        39.9000   10.3101    7.6465  H     
72   H        40.2408   11.2900    3.2467  H     
73   H        40.8276    9.9145    2.4836  H     
74   H        44.5463    5.2469    8.5663  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    2    8 1
     4    3    4 1
     5    4    5 1
     6   10    4 1
     7    5    6 2
     8    5    7 1
     9    7    8 1
    10    8    9 2
    11   10   11 1
    12   10   14 1
    13   11   12 1
    14   12   13 1
    15   12   21 1
    16   13   14 1
    17   13   15 1
    18   15   16 1
    19   16   17 1
    20   17   18 2
    21   17   19 1
    22   17   20 1
    23   21   22 1
    24   22   23 2
    25   22   24 1
    26   22   51 1
    27   24   25 1
    28   25   26 2
    29   25   27 1
    30   25   28 1
    31   28   29 1
    32   30   29 1
    33   30   31 1
    34   30   34 1
    35   31   32 1
    36   31   46 1
    37   32   33 1
    38   32   45 1
    39   33   34 1
    40   33   35 1
    41   35   36 1
    42   35   39 1
    43   36   37 2
    44   37   38 1
    45   38   39 2
    46   38   43 1
    47   39   40 1
    48   40   41 2
    49   41   42 1
    50   42   43 2
    51   43   44 1
    52   46   47 1
    53   47   48 2
    54   47   49 1
    55   47   50 1
    56    1   52 1
    57    1   53 1
    58    1   54 1
    59    3   55 1
    60    7   56 1
    61   10   57 1
    62   11   58 1
    63   11   59 1
    64   12   60 1
    65   13   61 1
    66   15   62 1
    67   15   63 1
    68   29   64 1
    69   29   65 1
    70   30   66 1
    71   31   67 1
    72   32   68 1
    73   33   69 1
    74   36   70 1
    75   41   71 1
    76   44   72 1
    77   44   73 1
    78   45   74 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.3487
  Crash		| -2.4992
  Polar		| 9.2255
  FragIndex	| 1
  FragRMSD	| 0.934

@<TRIPOS>MOLECULE
BindingDB_50292722
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.3441   -1.3519   13.9785  O     
2    C        40.4645   -0.6526   12.7310  C     
3    C        39.1015   -0.2936   12.0856  C     
4    C        38.2290    0.7502   12.8445  C     
5    O        37.9795    1.9272   12.0397  O     
6    C        36.9053   -0.0082   13.0552  C     
7    O        35.7365    0.7958   12.9262  O     
8    C        36.9471   -1.1177   11.9908  C     
9    O        38.3281   -1.4941   11.9575  O     
10   N        36.0841   -2.2592   12.2603  N     
11   C        35.0287   -2.5741   11.4765  C     
12   O        34.6626   -1.9047   10.5208  O     
13   N        34.3240   -3.6771   11.7123  N     
14   C        34.6294   -4.5053   12.7114  C     
15   C        35.6658   -4.2085   13.5434  C     
16   C        36.3772   -3.0893   13.3068  C     
17   P        38.8341    3.1941   12.3197  P     
18   O        40.2495    3.1159   11.7035  O     
19   O        38.8791    3.4583   13.7453  O     
20   O        38.0605    4.3673   11.6873  O     
21   O        33.9656   -5.5190   12.8588  O     
22   H        39.9541   -0.6999   14.6073  H     
23   H        41.0505    0.2664   12.8676  H     
24   H        41.0264   -1.3068   12.0508  H     
25   H        39.2882    0.0653   11.0693  H     
26   H        38.6228    0.9875   13.8408  H     
27   H        36.9009   -0.4472   14.0564  H     
28   H        35.2814    0.7392   13.7962  H     
29   H        36.7089   -0.6738   11.0167  H     
30   H        33.5745   -3.8905   11.1324  H     
31   H        35.8970   -4.7979   14.3138  H     
32   H        37.1423   -2.8860   13.9082  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    5   17 1
     8    6    7 1
     9    6    8 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   16 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 1
    18   14   21 2
    19   15   16 2
    20   17   18 1
    21   17   19 2
    22   17   20 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30    8   29 1
    31   13   30 1
    32   15   31 1
    33   16   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8190
  Crash		| -0.5042
  Polar		| 6.1209
  FragIndex	| 1
  FragRMSD	| 0.158

@<TRIPOS>MOLECULE
BindingDB_50292723
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.6811   -1.5784   13.5783  O     
2    C        40.5348   -1.0237   12.2723  C     
3    C        39.1335   -0.4052   12.0428  C     
4    C        38.4458    0.1156   13.3189  C     
5    O        39.0804    1.2889   13.8026  O     
6    C        36.9878    0.2628   12.8450  C     
7    O        36.7429    1.5175   12.1554  O     
8    C        36.8796   -0.8969   11.8031  C     
9    O        38.2112   -1.3711   11.5333  O     
10   N        36.0460   -2.0346   12.1866  N     
11   C        34.9827   -2.4282   11.4523  C     
12   O        34.5474   -1.8078   10.4924  O     
13   N        34.3546   -3.5659   11.7414  N     
14   C        34.7340   -4.3382   12.7548  C     
15   O        34.1702   -5.4090   12.9287  O     
16   C        35.7475   -3.9436   13.5678  C     
17   C        36.3929   -2.7996   13.2704  C     
18   P        36.5826    2.8426   12.9593  P     
19   O        35.1584    3.0351   13.4984  O     
20   O        37.6161    3.0662   14.0744  O     
21   O        36.8513    3.9210   12.0384  O     
22   H        40.0698   -2.3543   13.6056  H     
23   H        41.3014   -0.2570   12.1431  H     
24   H        40.7009   -1.8135   11.5383  H     
25   H        39.2344    0.4103   11.3138  H     
26   H        38.4921   -0.6361   14.1149  H     
27   H        38.5942    1.5253   14.6302  H     
28   H        36.2807    0.1143   13.6689  H     
29   H        36.5463   -0.4725   10.8520  H     
30   H        33.6233   -3.8580   11.1746  H     
31   H        36.0208   -4.4931   14.3532  H     
32   H        37.1529   -2.5367   13.8516  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    6    7 1
     8    6    8 1
     9    7   18 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 2
    18   14   16 1
    19   16   17 2
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29    6   28 1
    30    8   29 1
    31   13   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4284
  Crash		| -0.7760
  Polar		| 6.0895
  FragIndex	| 1
  FragRMSD	| 0.774

@<TRIPOS>MOLECULE
BindingDB_50292724
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7344   -4.3314   13.3936  C     
2    C        36.5337   -3.2858   13.1170  C     
3    N        36.2109   -2.3670   12.1512  N     
4    C        35.0934   -2.5841   11.4197  C     
5    N        34.3210   -3.6364   11.6765  N     
6    C        34.6122   -4.4992   12.6463  C     
7    O        33.8645   -5.4459   12.8383  O     
8    O        34.7132   -1.8504   10.5145  O     
9    C        37.0569   -1.1901   11.9587  C     
10   O        38.4476   -1.5117   11.8577  O     
11   C        39.1927   -0.2811   12.0309  C     
12   C        38.2770    0.6932   12.8477  C     
13   C        37.0174   -0.1554   13.1018  C     
14   O        37.1353   -0.7928   14.3776  O     
15   O        37.9368    1.8631   12.0505  O     
16   C        40.6134   -0.5977   12.5871  C     
17   O        40.6734   -1.2358   13.8601  O     
18   P        38.7357    3.1719   12.3339  P     
19   O        37.9203    4.3466   11.7619  O     
20   O        38.8953    3.4271   13.8454  O     
21   O        40.0282    3.2074   11.7086  O     
22   H        35.9635   -4.9652   14.1244  H     
23   H        37.3713   -3.1891   13.6494  H     
24   H        33.5252   -3.7768   11.1417  H     
25   H        36.7966   -0.6695   11.0263  H     
26   H        39.3236    0.1445   11.0303  H     
27   H        38.6818    0.9925   13.8217  H     
28   H        36.0919    0.4286   13.0644  H     
29   H        36.2299   -0.8803   14.7162  H     
30   H        41.1551   -1.2406   11.9004  H     
31   H        41.1836    0.3306   12.6710  H     
32   H        40.2382   -0.6210   14.4956  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   15   18 1
    19   16   17 1
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    5   24 1
    26    9   25 1
    27   11   26 1
    28   12   27 1
    29   13   28 1
    30   14   29 1
    31   16   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5121
  Crash		| -0.5903
  Polar		| 5.9799
  FragIndex	| 1
  FragRMSD	| 0.950

@<TRIPOS>MOLECULE
BindingDB_50310540
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.5313    1.4064   13.1545  C     
2    C        38.5194    0.2391   13.4394  C     
3    C        39.4008   -0.1994   12.2427  C     
4    C        38.6157   -1.3839   11.6721  C     
5    C        37.9898   -1.9972   12.9408  C     
6    O        37.7313   -0.9021   13.8321  O     
7    N        36.8052   -2.8144   12.7002  N     
8    C        35.8177   -2.4327   11.8584  C     
9    O        35.7941   -1.3721   11.2524  O     
10   N        34.7841   -3.2285   11.6228  N     
11   C        34.6667   -4.4408   12.2182  C     
12   C        35.6336   -4.8396   13.1255  C     
13   C        36.6807   -4.0209   13.3387  C     
14   P        38.8765    3.4635   12.3313  P     
15   O        40.0733    3.2859   11.5497  O     
16   O        37.8695    2.3068   12.0892  O     
17   O        40.7080   -0.5833   12.6850  O     
18   O        39.4342   -2.3016   10.9534  O     
19   N        33.6376   -5.2325   11.8784  N     
20   O        38.1377    4.7036   11.7993  O     
21   O        39.2332    3.7231   13.8068  O     
22   H        36.5788    0.9799   12.8459  H     
23   H        37.3364    1.9559   14.0794  H     
24   H        39.1543    0.5304   14.2806  H     
25   H        39.5179    0.5804   11.4885  H     
26   H        37.8432   -1.0072   10.9982  H     
27   H        38.7766   -2.5826   13.4343  H     
28   H        35.5682   -5.7154   13.5897  H     
29   H        37.3782   -4.3308   13.9769  H     
30   H        40.5700   -1.2104   13.4252  H     
31   H        39.3173   -2.0338   10.0177  H     
32   H        33.5407   -6.1127   12.2781  H     
33   H        33.0413   -4.9526   11.1676  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   16 1
     3    2    3 1
     4    2    6 1
     5    3    4 1
     6    3   17 1
     7    4    5 1
     8    4   18 1
     9    5    6 1
    10    5    7 1
    11    7    8 1
    12    7   13 1
    13    8    9 2
    14    8   10 1
    15   10   11 2
    16   11   12 1
    17   11   19 1
    18   12   13 2
    19   14   15 2
    20   14   16 1
    21   14   20 1
    22   14   21 1
    23    1   22 1
    24    1   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29   12   28 1
    30   13   29 1
    31   17   30 1
    32   18   31 1
    33   19   32 1
    34   19   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8388
  Crash		| -0.8856
  Polar		| 5.0695
  FragIndex	| 1
  FragRMSD	| 1.368

@<TRIPOS>MOLECULE
BindingDB_50331792
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        37.5124    1.9718   12.1638  O     
2    C        37.8494    0.8207   12.9413  C     
3    C        36.6214   -0.0833   13.1187  C     
4    C        38.8612   -0.0838   12.1839  C     
5    C        36.7807   -1.0983   11.9706  C     
6    O        38.1950   -1.3208   11.8752  O     
7    C        40.1012   -0.3353   12.9469  C     
8    O        40.9835    0.6708   13.1473  O     
9    N        36.0431   -2.3357   12.1851  N     
10   C        34.9440   -2.6499   11.4694  C     
11   N        34.2985   -3.7879   11.7023  N     
12   C        34.7019   -4.6479   12.6321  C     
13   C        35.8231   -4.3879   13.3861  C     
14   C        36.4643   -3.2220   13.1407  C     
15   O        34.4734   -1.9364   10.5935  O     
16   O        34.0377   -5.6656   12.7636  O     
17   C        36.3485   -5.3103   14.3911  C     
18   O        40.4428   -1.5816   13.3545  O     
19   H        36.9555    2.5272   12.7537  H     
20   H        38.2174    1.1589   13.9158  H     
21   H        36.6697   -0.5802   14.0915  H     
22   H        35.6782    0.4659   13.0451  H     
23   H        39.1458    0.3799   11.2358  H     
24   H        36.4764   -0.6045   11.0376  H     
25   H        33.5143   -3.9983   11.1724  H     
26   H        37.2827   -3.0118   13.6693  H     
27   H        36.4179   -4.8098   15.3579  H     
28   H        37.3461   -5.6418   14.0985  H     
29   H        35.7271   -6.1968   14.5217  H     
@<TRIPOS>BOND
     1    2    1 1
     2    2    3 1
     3    2    4 1
     4    3    5 1
     5    4    6 1
     6    4    7 1
     7    5    6 1
     8    5    9 1
     9    7    8 1
    10    7   18 2
    11    9   10 1
    12    9   14 1
    13   10   11 1
    14   10   15 2
    15   11   12 1
    16   12   13 1
    17   12   16 2
    18   13   14 2
    19   13   17 1
    20    1   19 1
    21    2   20 1
    22    3   21 1
    23    3   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
    30   17   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2058
  Crash		| -0.3940
  Polar		| 3.4304
  FragIndex	| 1
  FragRMSD	| 0.285

@<TRIPOS>MOLECULE
BindingDB_50342006
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.1917    0.7266   12.8271  C     
2    C        36.9112   -0.0809   13.0255  C     
3    C        36.9648   -1.0888   11.8664  C     
4    O        38.3545   -1.4002   11.6833  O     
5    C        39.1656   -0.3203   12.1919  C     
6    N        36.1433   -2.2675   12.1113  N     
7    O        35.7159    0.6942   12.9615  O     
8    O        37.9593    1.8306   11.9536  O     
9    C        40.2515   -0.8886   13.1698  C     
10   N        41.6274   -1.0008   12.5704  N     
11   C        41.7914   -2.1487   11.6163  C     
12   C        43.1909   -2.1374   10.9465  C     
13   C        44.3406   -2.1162   11.9994  C     
14   C        44.1254   -0.9626   13.0138  C     
15   C        42.7026   -1.0135   13.6202  C     
16   C        45.6971   -2.0633   11.3941  C     
17   O        45.9393   -1.3453   10.2746  O     
18   O        46.7638   -2.4708   12.1182  O     
19   C        36.4884   -3.1479   13.1011  C     
20   C        35.7427   -4.2339   13.3800  C     
21   C        34.6304   -4.4600   12.6309  C     
22   N        34.2862   -3.6053   11.6746  N     
23   C        35.0083   -2.5187   11.4090  C     
24   O        34.5868   -1.8007   10.5202  O     
25   O        33.9535   -5.4635   12.7951  O     
26   H        38.5414    1.1267   13.7837  H     
27   H        36.9697   -0.5985   13.9872  H     
28   H        36.6513   -0.5646   10.9549  H     
29   H        39.6742    0.1626   11.3539  H     
30   H        35.3268    0.6418   13.8571  H     
31   H        38.7189    2.4405   12.0773  H     
32   H        40.3179   -0.2234   14.0331  H     
33   H        39.9365   -1.8626   13.5521  H     
34   H        41.7673   -0.1460   12.0269  H     
35   H        41.6428   -3.0980   12.1382  H     
36   H        41.0406   -2.0873   10.8263  H     
37   H        43.2970   -3.0233   10.3188  H     
38   H        43.2630   -1.2572   10.2987  H     
39   H        44.2917   -3.0613   12.5508  H     
40   H        44.8545   -1.0422   13.8256  H     
41   H        44.2710    0.0016   12.5213  H     
42   H        42.5992   -0.1413   14.2711  H     
43   H        42.6041   -1.9090   14.2416  H     
44   H        37.3086   -2.9951   13.6450  H     
45   H        36.0116   -4.8644   14.1007  H     
46   H        33.4964   -3.7862   11.1408  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    8 1
     4    2    3 1
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    4    5 1
     9    5    9 1
    10    6   19 1
    11    6   23 1
    12    9   10 1
    13   10   11 1
    14   10   15 1
    15   11   12 1
    16   12   13 1
    17   13   14 1
    18   13   16 1
    19   14   15 1
    20   16   17 1
    21   16   18 2
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   25 2
    26   22   23 1
    27   23   24 2
    28    1   26 1
    29    2   27 1
    30    3   28 1
    31    5   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   19   44 1
    47   20   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8094
  Crash		| -0.5639
  Polar		| 5.6335
  FragIndex	| 1
  FragRMSD	| 0.174

@<TRIPOS>MOLECULE
BindingDB_50342010
 68 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.6546    0.2268   14.2128  C     
2    C        38.7351    0.1126   12.9678  C     
3    C        37.5442    1.1031   12.9079  C     
4    C        36.3941    0.2165   12.3752  C     
5    C        37.0095   -1.1796   12.1272  C     
6    O        38.1912   -1.2109   12.9261  O     
7    N        36.0898   -2.2863   12.3907  N     
8    C        35.0533   -2.5423   11.5607  C     
9    O        34.7576   -1.8312   10.6071  O     
10   N        34.3355   -3.6569   11.7199  N     
11   C        34.5747   -4.5097   12.7131  C     
12   O        33.9233   -5.5451   12.7790  O     
13   C        35.5470   -4.2490   13.6201  C     
14   C        36.2873   -3.1329   13.4511  C     
15   P        38.7110    3.4093   12.4009  P     
16   O        38.5039    3.8978   13.7364  O     
17   O        37.6952    2.2827   12.0464  O     
18   O        39.8611    6.7193   10.9489  O     
19   O        40.1590    2.8886   12.4357  O     
20   O        38.5258    4.7318   11.5641  O     
21   P        39.7069    5.2105   10.6715  P     
22   O        39.4362    5.0617    9.2589  O     
23   O        41.0724    4.5927   11.0248  O     
24   O        41.0387   -0.1261   13.9824  O     
25   P        41.4949   -1.6248   13.9374  P     
26   O        42.4352   -1.9729   12.7426  O     
27   O        40.4035   -2.5813   13.9360  O     
28   O        42.2475   -1.8906   15.2587  O     
29   O        40.9452   -1.2852    9.2775  O     
30   C        41.5877   -0.4176   10.2088  C     
31   C        42.9938   -0.9355   10.6333  C     
32   C        43.2060   -0.9014   12.1584  C     
33   C        44.7356   -1.0100   12.2780  C     
34   O        45.1741   -2.3716   12.3661  O     
35   C        45.2080   -0.3572   10.9471  C     
36   O        44.0549   -0.1262   10.1184  O     
37   N        45.8855    0.9056   11.1194  N     
38   C        45.3068    2.0586   11.5327  C     
39   N        46.1994    3.0635   11.5783  N     
40   C        47.3716    2.5444   11.1792  C     
41   C        48.6510    3.1025   11.0164  C     
42   N        48.9079    4.3919   11.2860  N     
43   N        49.6523    2.2967   10.5678  N     
44   C        49.4460    0.9818   10.2783  C     
45   N        48.2149    0.4273   10.4304  N     
46   C        47.1808    1.1922   10.8784  C     
47   H        39.6735    1.2448   14.5956  H     
48   H        39.2509   -0.3637   15.0455  H     
49   H        39.3329    0.2373   12.0765  H     
50   H        37.2802    1.4447   13.9187  H     
51   H        35.5911    0.1603   13.1204  H     
52   H        35.9795    0.6200   11.4423  H     
53   H        37.3388   -1.2479   11.0812  H     
54   H        33.6306   -3.8499   11.0898  H     
55   H        35.7219   -4.8609   14.3832  H     
56   H        36.9977   -2.9565   14.1282  H     
57   H        39.9883   -1.0704    9.3362  H     
58   H        41.6525    0.5888    9.7800  H     
59   H        40.9269   -0.3694   11.0651  H     
60   H        43.1343   -1.9576   10.2674  H     
61   H        42.8869    0.0794   12.5310  H     
62   H        45.0901   -0.4754   13.1632  H     
63   H        44.8557   -2.7090   13.2320  H     
64   H        45.8585   -1.0564   10.4063  H     
65   H        44.3249    2.1720   11.7744  H     
66   H        49.7968    4.7425   11.1451  H     
67   H        48.2051    4.9724   11.6124  H     
68   H        50.2222    0.4158    9.9402  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   24 1
     3    2    3 1
     4    2    6 1
     5    3    4 1
     6    3   17 1
     7    4    5 1
     8    5    6 1
     9    5    7 1
    10    7    8 1
    11    7   14 1
    12    8    9 2
    13    8   10 1
    14   10   11 1
    15   11   12 2
    16   11   13 1
    17   13   14 2
    18   15   16 2
    19   15   17 1
    20   15   19 1
    21   15   20 1
    22   18   21 1
    23   20   21 1
    24   21   22 2
    25   21   23 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   25   28 1
    30   32   26 1
    31   29   30 1
    32   31   30 1
    33   31   32 1
    34   31   36 1
    35   32   33 1
    36   33   34 1
    37   33   35 1
    38   35   36 1
    39   35   37 1
    40   37   38 1
    41   37   46 1
    42   38   39 2
    43   39   40 1
    44   40   41 1
    45   40   46 2
    46   41   42 1
    47   41   43 2
    48   43   44 1
    49   44   45 2
    50   45   46 1
    51    1   47 1
    52    1   48 1
    53    2   49 1
    54    3   50 1
    55    4   51 1
    56    4   52 1
    57    5   53 1
    58   10   54 1
    59   13   55 1
    60   14   56 1
    61   29   57 1
    62   30   58 1
    63   30   59 1
    64   31   60 1
    65   32   61 1
    66   33   62 1
    67   34   63 1
    68   35   64 1
    69   38   65 1
    70   42   66 1
    71   42   67 1
    72   44   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4494
  Crash		| -1.7057
  Polar		| 9.3112
  FragIndex	| 1
  FragRMSD	| 0.729