@<TRIPOS>MOLECULE
BindingDB_18862
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.8941   41.7720   28.7408  C     
2    C        18.4173   42.8460   29.5178  C     
3    C        18.5304   42.8040   30.9216  C     
4    C        19.1056   41.6771   31.5402  C     
5    C        19.5927   40.6098   30.7589  C     
6    C        19.4774   40.6372   29.3415  C     
7    O        19.9058   39.6569   28.4635  O     
8    C        20.2344   38.4328   28.9771  C     
9    C        21.5855   38.1289   29.2418  C     
10   C        19.2345   37.4806   29.2766  C     
11   C        19.5798   36.2688   29.9031  C     
12   C        20.9274   35.9759   30.2195  C     
13   C        21.9259   36.9145   29.8667  C     
14   I        23.0596   39.4956   28.8149  I     
15   I        17.2579   37.8810   28.8913  I     
16   C        21.2974   34.7031   30.8955  C     
17   I        17.5703   44.4688   28.5829  I     
18   O        18.0856   43.8426   31.6736  O     
19   C        21.5633   33.6507   29.9019  C     
20   O        20.7777   32.5513   29.8274  O     
21   O        22.6262   33.7582   29.0711  O     
22   H        18.8053   41.8121   27.7253  H     
23   H        19.1727   41.6338   32.5599  H     
24   H        20.0155   39.8104   31.2315  H     
25   H        18.8398   35.6095   30.1541  H     
26   H        22.9082   36.7335   30.0880  H     
27   H        22.1931   34.8428   31.5039  H     
28   H        20.5013   34.3831   31.5727  H     
29   H        18.7406   43.9512   32.3930  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   17 1
     5    3    4 2
     6    3   18 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   19 1
    21   19   20 2
    22   19   21 1
    23    1   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   13   26 1
    28   16   27 1
    29   16   28 1
    30   18   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4212
  Crash		| -1.3591
  Polar		| 2.7242
  FragIndex	| 1
  FragRMSD	| 0.321

@<TRIPOS>MOLECULE
BindingDB_18863
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.4837   41.5960   28.8459  C     
2    C        17.9781   42.6657   29.6284  C     
3    C        18.3598   42.7215   30.9954  C     
4    C        19.2423   41.7641   31.5338  C     
5    C        19.7389   40.7253   30.7292  C     
6    C        19.3494   40.6138   29.3718  C     
7    O        19.7871   39.6385   28.4902  O     
8    C        20.2252   38.4468   29.0074  C     
9    C        21.6011   38.2393   29.2404  C     
10   C        19.3106   37.4264   29.3390  C     
11   C        19.7612   36.2445   29.9630  C     
12   C        21.1362   36.0378   30.2244  C     
13   C        22.0463   37.0567   29.8589  C     
14   I        22.9681   39.7008   28.7629  I     
15   I        17.3000   37.6586   28.9790  I     
16   C        21.5977   34.7948   30.9115  C     
17   O        17.9246   43.7090   31.8123  O     
18   C        21.4756   33.5247   30.0188  C     
19   C        17.0453   43.6760   29.0079  C     
20   C        15.5972   43.5419   29.5599  C     
21   C        17.5612   45.1424   29.0901  C     
22   C        21.7186   32.2435   30.7202  C     
23   O        21.5294   31.0833   30.0566  O     
24   O        22.0836   32.1643   32.0222  O     
25   N        22.3973   33.6206   28.8734  N     
26   H        18.2118   41.5183   27.8620  H     
27   H        19.5315   41.8204   32.5138  H     
28   H        20.3863   40.0489   31.1414  H     
29   H        19.0747   35.5406   30.2421  H     
30   H        23.0446   36.9518   30.0524  H     
31   H        22.6420   34.8967   31.2295  H     
32   H        21.0061   34.6672   31.8243  H     
33   H        18.6905   43.9353   32.3860  H     
34   H        20.4591   33.4770   29.6227  H     
35   H        16.9675   43.4758   27.9343  H     
36   H        15.2385   42.5182   29.4244  H     
37   H        14.9243   44.2128   29.0203  H     
38   H        15.5517   43.7900   30.6242  H     
39   H        17.5684   45.5149   30.1146  H     
40   H        16.9162   45.8027   28.5035  H     
41   H        18.5718   45.2112   28.6853  H     
42   H        22.2054   34.4761   28.3468  H     
43   H        22.2647   32.8156   28.2585  H     
44   H        23.3655   33.6400   29.2031  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   19 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   18 1
    21   18   22 1
    22   18   25 1
    23   19   20 1
    24   19   21 1
    25   22   23 2
    26   22   24 1
    27    1   26 1
    28    4   27 1
    29    5   28 1
    30   11   29 1
    31   13   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   18   34 1
    36   19   35 1
    37   20   36 1
    38   20   37 1
    39   20   38 1
    40   21   39 1
    41   21   40 1
    42   21   41 1
    43   25   42 1
    44   25   43 1
    45   25   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7730
  Crash		| -1.4772
  Polar		| 3.9528
  FragIndex	| 1
  FragRMSD	| 0.473

@<TRIPOS>MOLECULE
BindingDB_18864
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.8795   41.7115   28.7567  C     
2    C        18.4210   42.7868   29.5393  C     
3    C        18.5573   42.7454   30.9407  C     
4    C        19.1508   41.6216   31.5481  C     
5    C        19.6158   40.5560   30.7585  C     
6    C        19.4779   40.5795   29.3483  C     
7    O        19.9025   39.6040   28.4635  O     
8    C        20.3327   38.4060   28.9655  C     
9    C        19.4031   37.4094   29.3169  C     
10   C        21.7069   38.1792   29.1730  C     
11   C        22.1422   36.9775   29.7672  C     
12   C        21.2145   35.9932   30.1909  C     
13   C        19.8381   36.2355   29.9595  C     
14   I        17.4054   37.6676   28.9180  I     
15   I        23.0890   39.6193   28.6787  I     
16   C        21.6684   34.7579   30.8972  C     
17   O        18.1034   43.7848   31.6923  O     
18   C        21.5138   33.4605   30.0529  C     
19   C        21.8009   32.1998   30.7618  C     
20   O        21.5870   31.0229   30.1183  O     
21   O        22.0678   32.1549   32.0848  O     
22   I        17.5554   44.3985   28.6032  I     
23   H        18.7756   41.7562   27.7397  H     
24   H        19.2478   41.5788   32.5686  H     
25   H        20.0560   39.7597   31.2274  H     
26   H        23.1440   36.8456   29.9198  H     
27   H        19.1377   35.5580   30.2661  H     
28   H        22.7182   34.8562   31.1910  H     
29   H        21.0870   34.6536   31.8176  H     
30   H        18.6969   43.8421   32.4682  H     
31   H        20.4885   33.3898   29.6810  H     
32   H        22.1841   33.5169   29.1886  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   18 1
    21   18   19 1
    22   19   20 2
    23   19   21 1
    24    1   23 1
    25    4   24 1
    26    5   25 1
    27   11   26 1
    28   13   27 1
    29   16   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   18   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3736
  Crash		| -1.2197
  Polar		| 3.9285
  FragIndex	| 1
  FragRMSD	| 0.445

@<TRIPOS>MOLECULE
BindingDB_50178971
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.3448   38.3722   28.9935  C     
2    C        19.4805   37.3175   29.3505  C     
3    C        21.7351   38.2241   29.1763  C     
4    C        21.8726   32.1664   30.6617  C     
5    O        19.8357   39.5404   28.5023  O     
6    C        21.3938   35.9799   30.1182  C     
7    C        18.4293   42.7630   29.5525  C     
8    C        18.8661   41.6717   28.7766  C     
9    C        21.6805   33.4375   29.9260  C     
10   C        22.2524   37.0401   29.7379  C     
11   C        20.0012   36.1477   29.9326  C     
12   C        19.4550   40.5391   29.3779  C     
13   C        21.9130   34.7349   30.7637  C     
14   C        18.5818   42.7351   30.9524  C     
15   O        21.6343   30.9959   30.0262  O     
16   C        19.1642   41.6110   31.5676  C     
17   I        23.0228   39.7488   28.6825  I     
18   I        17.4517   37.4803   29.0754  I     
19   I        17.5672   44.3861   28.6306  I     
20   N        22.5564   33.4366   28.7418  N     
21   O        22.1196   32.1073   31.9895  O     
22   C        19.5975   40.5212   30.7901  C     
23   O        18.1808   43.7885   31.7054  O     
24   H        18.7488   41.7035   27.7627  H     
25   H        20.6499   33.4247   29.5651  H     
26   H        23.2591   36.9749   29.9019  H     
27   H        19.3549   35.4261   30.2547  H     
28   H        22.9833   34.8218   30.9578  H     
29   H        21.4222   34.6475   31.7363  H     
30   H        19.2607   41.5857   32.5852  H     
31   H        23.5372   33.3843   29.0266  H     
32   H        22.4098   34.2936   28.2032  H     
33   H        22.3325   32.6323   28.1516  H     
34   H        20.0023   39.7130   31.2632  H     
35   H        18.9002   43.9271   32.3558  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    5 1
     4    2   11 1
     5    2   18 1
     6    3   10 2
     7    3   17 1
     8    4    9 1
     9    4   15 2
    10    4   21 1
    11    5   12 1
    12    6   10 1
    13    6   11 2
    14    6   13 1
    15    7    8 1
    16    7   14 2
    17    7   19 1
    18    8   12 2
    19    9   13 1
    20    9   20 1
    21   12   22 1
    22   14   16 1
    23   14   23 1
    24   16   22 2
    25    8   24 1
    26    9   25 1
    27   10   26 1
    28   11   27 1
    29   13   28 1
    30   13   29 1
    31   16   30 1
    32   20   31 1
    33   20   32 1
    34   20   33 1
    35   22   34 1
    36   23   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0285
  Crash		| -1.2487
  Polar		| 4.0198
  FragIndex	| 1
  FragRMSD	| 0.534

@<TRIPOS>MOLECULE
BindingDB_50275225
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.4244   42.7970   29.5722  C     
2    C        18.5429   42.7740   30.9783  C     
3    C        19.1508   41.6649   31.6095  C     
4    C        19.6296   40.5852   30.8455  C     
5    C        19.4983   40.5978   29.4333  C     
6    C        18.8966   41.7147   28.8103  C     
7    O        18.0823   43.8147   31.7233  O     
8    O        19.9528   39.6199   28.5758  O     
9    C        20.2387   38.3700   29.0666  C     
10   C        21.5803   38.0348   29.3349  C     
11   C        21.9125   36.7324   29.7571  C     
12   C        20.9261   35.7258   29.8982  C     
13   C        19.5833   36.0979   29.6624  C     
14   C        19.2361   37.3947   29.2421  C     
15   I        17.2683   37.8169   28.8185  I     
16   I        23.0818   39.4001   29.0437  I     
17   C        21.1833   34.2816   30.2159  C     
18   C        22.5205   33.5337   29.8217  C     
19   P        22.2498   32.0890   29.0200  P     
20   N        23.4552   34.3212   29.0081  N     
21   O        23.4929   31.3665   28.8476  O     
22   O        21.2670   31.1541   29.7556  O     
23   O        21.7028   32.3230   27.5936  O     
24   I        17.5823   44.4093   28.6128  I     
25   H        19.2461   41.6400   32.6299  H     
26   H        20.0899   39.8012   31.3176  H     
27   H        18.8075   41.7428   27.7869  H     
28   H        18.7257   43.9373   32.4483  H     
29   H        22.8946   36.5339   29.9109  H     
30   H        18.8311   35.4126   29.7739  H     
31   H        21.0609   34.1731   31.3034  H     
32   H        20.3470   33.7320   29.7611  H     
33   H        23.0506   33.2873   30.7535  H     
34   H        22.9434   34.9284   28.3667  H     
35   H        24.0918   33.7241   28.4826  H     
36   H        24.0107   34.8868   29.6639  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   24 1
     4    2    3 1
     5    2    7 1
     6    3    4 2
     7    4    5 1
     8    5    6 2
     9    5    8 1
    10    8    9 1
    11    9   10 2
    12    9   14 1
    13   10   11 1
    14   10   16 1
    15   11   12 2
    16   12   13 1
    17   12   17 1
    18   13   14 2
    19   14   15 1
    20   17   18 1
    21   18   19 1
    22   18   20 1
    23   19   21 2
    24   19   22 1
    25   19   23 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30   11   29 1
    31   13   30 1
    32   17   31 1
    33   17   32 1
    34   18   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2973
  Crash		| -2.6047
  Polar		| 4.4713
  FragIndex	| 1
  FragRMSD	| 0.478