@<TRIPOS>MOLECULE
BindingDB_24656
 19 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0857   53.6951   17.9116  C     
2    C        58.1379   54.5864   16.6870  C     
3    C        59.4805   54.6856   17.0902  C     
4    C        59.2891   52.5906   18.3002  C     
5    C        57.9426   52.4856   17.8932  C     
6    C        57.3686   53.4836   17.0843  C     
7    C        61.4459   53.7966   18.3395  C     
8    C        63.3515   53.3368   19.2843  C     
9    C        62.3694   54.8072   18.0508  C     
10   N        62.0965   52.8906   19.1021  N     
11   N        63.5275   54.4985   18.6412  N     
12   H        57.7279   55.3239   16.1089  H     
13   H        59.9994   55.5102   16.7824  H     
14   H        59.6772   51.8533   18.8911  H     
15   H        57.3749   51.6842   18.1807  H     
16   H        56.3932   53.4105   16.7854  H     
17   H        64.0719   52.8623   19.8224  H     
18   H        62.2237   55.6431   17.4872  H     
19   H        64.3539   55.0207   18.6012  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    7    9 2
     9    7   10 1
    10    8   10 2
    11    8   11 1
    12    9   11 1
    13    2   12 1
    14    3   13 1
    15    4   14 1
    16    5   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5463
  Crash		| -0.2667
  Polar		| 2.1309
  FragIndex	| 1
  FragRMSD	| 0.055

@<TRIPOS>MOLECULE
BindingDB_24665
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0674   53.7029   17.9795  C     
2    C        58.1214   54.5057   16.7212  C     
3    C        59.4793   54.6137   17.0711  C     
4    C        59.2468   52.6822   18.5268  C     
5    C        57.8822   52.5713   18.1834  C     
6    C        57.3257   53.4787   17.2608  C     
7    C        61.4391   53.8033   18.3527  C     
8    C        63.3642   53.2879   19.2599  C     
9    C        62.3933   54.7721   18.0011  C     
10   N        62.0853   52.8949   19.1161  N     
11   N        63.5558   54.4271   18.5724  N     
12   S        56.9554   51.2924   18.9270  S     
13   H        57.7071   55.1659   16.0609  H     
14   H        60.0254   55.3727   16.6553  H     
15   H        59.6475   52.0135   19.1888  H     
16   H        56.3419   53.4110   16.9957  H     
17   H        64.0831   52.7835   19.7870  H     
18   H        62.2553   55.6074   17.4224  H     
19   H        64.4035   54.9118   18.5070  H     
20   H        55.7304   51.7262   18.5244  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    5   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
    21   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2448
  Crash		| -0.3769
  Polar		| 2.6659
  FragIndex	| 1
  FragRMSD	| 0.136

@<TRIPOS>MOLECULE
BindingDB_24666
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.3613   53.6582   18.1022  C     
2    C        58.2795   54.2625   16.9439  C     
3    C        59.6490   54.4811   17.1975  C     
4    C        59.6561   52.6178   18.7572  C     
5    C        58.2979   52.3906   18.5027  C     
6    C        57.6044   53.2089   17.5968  C     
7    C        61.7465   53.8525   18.3763  C     
8    C        63.7254   53.5735   19.2336  C     
9    C        62.6097   54.8194   17.8607  C     
10   N        62.4731   53.0881   19.2146  N     
11   N        63.8134   54.6187   18.4050  N     
12   S        55.9095   52.9411   17.3481  S     
13   H        57.7908   54.8725   16.2885  H     
14   H        60.1094   55.2555   16.7186  H     
15   H        60.1204   52.0179   19.4433  H     
16   H        57.8212   51.6297   18.9974  H     
17   H        64.4976   53.2065   19.7901  H     
18   H        62.3904   55.5452   17.1779  H     
19   H        64.6258   55.1215   18.2287  H     
20   H        56.0072   51.5881   17.4766  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    6   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    5   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
    21   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.9883
  Crash		| -1.9872
  Polar		| 1.7918
  FragIndex	| 1
  FragRMSD	| 0.433

@<TRIPOS>MOLECULE
BindingDB_24667
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0266   53.7044   18.0673  C     
2    C        58.3105   53.7006   16.3096  C     
3    C        59.6444   53.8815   16.7176  C     
4    C        59.0222   53.3584   19.0139  C     
5    C        57.6866   53.1680   18.5933  C     
6    C        57.3341   53.3372   17.2452  C     
7    C        61.3976   53.8296   18.4132  C     
8    C        63.3818   53.3770   19.1761  C     
9    C        62.2479   54.8941   18.1245  C     
10   N        62.1316   52.8976   19.0582  N     
11   N        63.4600   54.5920   18.6072  N     
12   S        59.3289   53.2701   20.7291  S     
13   H        58.0520   53.8166   15.3276  H     
14   H        60.3433   54.1109   16.0081  H     
15   H        56.9550   52.9245   19.2678  H     
16   H        56.3690   53.1915   16.9412  H     
17   H        64.1613   52.8901   19.6241  H     
18   H        61.9952   55.7673   17.6550  H     
19   H        64.2592   55.1473   18.5561  H     
20   H        58.5299   54.3447   20.9946  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    4   12 1
     8    5    6 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    5   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
    21   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5680
  Crash		| -0.4891
  Polar		| 2.0136
  FragIndex	| 1
  FragRMSD	| 0.594

@<TRIPOS>MOLECULE
BindingDB_24671
 19 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0950   53.6677   17.9497  C     
2    C        58.1498   54.5509   16.7348  C     
3    C        59.4948   54.6512   17.1287  C     
4    C        59.2931   52.5699   18.3633  C     
5    C        57.9468   52.4675   17.9698  C     
6    C        57.3722   53.4577   17.1544  C     
7    C        61.4572   53.7818   18.3434  C     
8    C        63.3777   53.3431   19.2715  C     
9    C        62.3718   54.7915   18.0226  C     
10   N        62.1182   52.9013   19.1172  N     
11   N        63.5341   54.4925   18.6051  N     
12   F        56.1242   53.3620   16.7897  F     
13   H        57.7392   55.2762   16.1422  H     
14   H        60.0300   55.4598   16.8056  H     
15   H        59.6752   51.8310   18.9562  H     
16   H        57.3873   51.6687   18.2791  H     
17   H        64.1028   52.8724   19.8132  H     
18   H        62.2076   55.6197   17.4488  H     
19   H        64.3499   55.0177   18.5532  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    6   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    5   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.3200
  Crash		| -0.3911
  Polar		| 2.1072
  FragIndex	| 1
  FragRMSD	| 0.063

@<TRIPOS>MOLECULE
BindingDB_24672
 19 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0424   53.7666   17.8277  C     
2    C        57.9079   52.5242   17.8545  C     
3    C        59.2509   52.6634   18.2491  C     
4    C        59.4176   54.7261   16.9802  C     
5    C        58.0701   54.5869   16.5885  C     
6    C        57.3157   53.4867   17.0234  C     
7    C        61.4037   53.8612   18.2687  C     
8    C        63.2748   53.3371   19.2756  C     
9    C        62.3735   54.8384   18.0131  C     
10   N        62.0096   52.9467   19.0564  N     
11   N        63.5025   54.4881   18.6370  N     
12   F        60.0393   55.7787   16.5254  F     
13   H        57.3601   51.7217   18.1734  H     
14   H        59.6426   51.9396   18.8566  H     
15   H        57.6286   55.2884   15.9860  H     
16   H        56.3395   53.3852   16.7360  H     
17   H        63.9577   52.8300   19.8379  H     
18   H        62.2795   55.6809   17.4487  H     
19   H        64.3433   54.9769   18.6235  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    4   12 1
     8    5    6 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    5   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4182
  Crash		| -0.4303
  Polar		| 2.0684
  FragIndex	| 1
  FragRMSD	| 0.125

@<TRIPOS>MOLECULE
BindingDB_24673
 23 24 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.4488   53.7301   18.1404  C     
2    C        58.4030   53.3093   16.8468  C     
3    C        59.7476   53.7180   16.9091  C     
4    C        59.7498   53.3605   19.3138  C     
5    C        58.4061   52.9575   19.2549  C     
6    C        57.7375   52.8911   18.0166  C     
7    C        61.8268   54.0600   18.1831  C     
8    C        63.8855   54.3281   17.5371  C     
9    C        62.5966   54.4870   19.2679  C     
10   N        62.6581   53.9742   17.1290  N     
11   N        63.8518   54.6446   18.8363  N     
12   S        56.1161   52.2682   17.9290  S     
13   C        56.3839   50.7995   18.9534  C     
14   H        57.9281   53.2882   15.9408  H     
15   H        60.2167   53.9867   16.0399  H     
16   H        60.2170   53.3543   20.2235  H     
17   H        57.9279   52.6905   20.1203  H     
18   H        64.7160   54.3608   16.9439  H     
19   H        62.2757   54.6613   20.2228  H     
20   H        64.6161   54.9489   19.3477  H     
21   H        57.1823   50.1876   18.5356  H     
22   H        55.4698   50.2087   18.9890  H     
23   H        56.6509   51.0857   19.9690  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    6   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14   12   13 1
    15    2   14 1
    16    3   15 1
    17    4   16 1
    18    5   17 1
    19    8   18 1
    20    9   19 1
    21   11   20 1
    22   13   21 1
    23   13   22 1
    24   13   23 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.2585
  Crash		| -1.4198
  Polar		| 0.4391
  FragIndex	| 1
  FragRMSD	| 1.319

@<TRIPOS>MOLECULE
BindingDB_24674
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0235   53.6688   17.9583  C     
2    C        57.9005   52.4227   17.9402  C     
3    C        59.2522   52.5399   18.3279  C     
4    C        59.3927   54.6753   17.1819  C     
5    C        58.0431   54.5631   16.8039  C     
6    C        57.2950   53.4344   17.1765  C     
7    C        61.3881   53.7810   18.3664  C     
8    C        63.3293   53.3107   19.2634  C     
9    C        62.2912   54.8153   18.1044  C     
10   N        62.0700   52.8677   19.0900  N     
11   N        63.4668   54.4953   18.6571  N     
12   O        57.4689   55.5563   16.0910  O     
13   H        57.3542   51.5989   18.2204  H     
14   H        59.6580   51.7866   18.8907  H     
15   H        59.8987   55.5059   16.8921  H     
16   H        56.3088   53.3490   16.9002  H     
17   H        64.0686   52.8210   19.7670  H     
18   H        62.1162   55.6675   17.5777  H     
19   H        64.2835   55.0248   18.6173  H     
20   H        57.4753   55.2295   15.1684  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    5   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
    21   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5543
  Crash		| -0.4755
  Polar		| 2.0432
  FragIndex	| 1
  FragRMSD	| 0.111

@<TRIPOS>MOLECULE
BindingDB_24677
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0892   53.6721   17.9682  C     
2    C        58.0963   54.4719   16.7611  C     
3    C        59.4500   54.6154   17.1223  C     
4    C        59.3195   52.5719   18.4209  C     
5    C        57.9680   52.4240   18.0589  C     
6    C        57.3486   53.3797   17.2344  C     
7    C        61.4554   53.8073   18.3606  C     
8    C        63.3892   53.3507   19.2611  C     
9    C        62.3610   54.8319   18.0646  C     
10   N        62.1326   52.9068   19.1019  N     
11   N        63.5355   54.5197   18.6263  N     
12   O        56.0416   53.2775   16.8903  O     
13   H        57.6569   55.1720   16.1612  H     
14   H        59.9569   55.4266   16.7677  H     
15   H        59.7311   51.8649   19.0377  H     
16   H        57.4356   51.6192   18.4018  H     
17   H        64.1263   52.8655   19.7751  H     
18   H        62.1870   55.6760   17.5175  H     
19   H        64.3548   55.0423   18.5760  H     
20   H        55.6269   52.6323   17.5138  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    6   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    5   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
    21   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.3940
  Crash		| -0.4976
  Polar		| 2.3768
  FragIndex	| 1
  FragRMSD	| 0.090

@<TRIPOS>MOLECULE
BindingDB_24683
 19 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.0483   53.7184   17.8960  C     
2    C        57.9202   52.4764   17.8818  C     
3    C        59.2634   52.5985   18.2755  C     
4    C        59.4258   54.7109   17.0944  C     
5    C        58.0754   54.5974   16.7053  C     
6    C        57.3227   53.4760   17.0936  C     
7    C        61.4059   53.8234   18.3192  C     
8    C        63.3129   53.3327   19.2548  C     
9    C        62.3319   54.8426   18.0556  C     
10   N        62.0561   52.9031   19.0572  N     
11   N        63.4923   54.5076   18.6415  N     
12   F        57.5101   55.5427   16.0005  F     
13   H        57.3727   51.6618   18.1692  H     
14   H        59.6577   51.8555   18.8546  H     
15   H        59.9435   55.5422   16.8040  H     
16   H        56.3428   53.3849   16.8131  H     
17   H        64.0305   52.8317   19.7827  H     
18   H        62.1805   55.6893   17.5112  H     
19   H        64.3231   55.0163   18.6166  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    4    5 2
     7    5    6 1
     8    5   12 1
     9    7    9 2
    10    7   10 1
    11    8   10 2
    12    8   11 1
    13    9   11 1
    14    2   13 1
    15    3   14 1
    16    4   15 1
    17    6   16 1
    18    8   17 1
    19    9   18 1
    20   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7718
  Crash		| -0.3102
  Polar		| 2.0871
  FragIndex	| 1
  FragRMSD	| 0.084

@<TRIPOS>MOLECULE
BindingDB_50391357
 18 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        62.0783   52.8867   19.0926  N     
2    C        61.4357   53.8019   18.3319  C     
3    N        63.5223   54.4777   18.6604  N     
4    C        63.3382   53.3109   19.2900  C     
5    C        62.3681   54.8052   18.0700  C     
6    N        57.4071   53.5103   17.0730  N     
7    C        60.0787   53.7174   17.8884  C     
8    C        57.9383   52.5291   17.8442  C     
9    C        58.1278   54.5885   16.6807  C     
10   C        59.2787   52.6126   18.2681  C     
11   C        59.4719   54.7118   17.0713  C     
12   H        64.3512   54.9876   18.6259  H     
13   H        64.0558   52.8217   19.8269  H     
14   H        62.2264   55.6455   17.5139  H     
15   H        57.3533   51.7365   18.1170  H     
16   H        57.6834   55.3131   16.1124  H     
17   H        59.6562   51.8675   18.8583  H     
18   H        59.9849   55.5410   16.7644  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 2
     3    2    5 2
     4    2    7 1
     5    3    4 1
     6    3    5 1
     7    6    8 2
     8    6    9 1
     9    7   10 2
    10    7   11 1
    11    8   10 1
    12    9   11 2
    13    3   12 1
    14    4   13 1
    15    5   14 1
    16    8   15 1
    17    9   16 1
    18   10   17 1
    19   11   18 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2234
  Crash		| -0.2482
  Polar		| 2.1218
  FragIndex	| 1
  FragRMSD	| 0.072