@<TRIPOS>MOLECULE
BindingDB_11639
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.9626    9.4423   14.3689  C     
2    C        18.3290    9.4535   13.1374  C     
3    C        17.4907    8.3491   13.0970  C     
4    N        17.6919    7.7000   14.2695  N     
5    N        18.5397    8.3460   15.0117  N     
6    C        19.9261   10.4259   14.8733  C     
7    F        20.2717   10.1671   16.1753  F     
8    F        21.0619   10.3863   14.1087  F     
9    F        19.3886   11.6865   14.8042  F     
10   C        16.6758    7.9633   12.0030  C     
11   C        16.0097    6.3283   10.3041  C     
12   C        16.8211    6.6951   11.3925  C     
13   C        15.6848    8.8452   11.5058  C     
14   C        14.8902    8.4822   10.4094  C     
15   C        15.0500    7.2242    9.7916  C     
16   C        14.2006    6.8108    8.6478  C     
17   C        17.0966    6.5827   14.7322  C     
18   C        15.8573    4.2949   15.8809  C     
19   C        17.2656    4.3656   15.7602  C     
20   C        17.8799    5.4949   15.1970  C     
21   C        15.6855    6.4963   14.8252  C     
22   C        15.0699    5.3791   15.4120  C     
23   N        13.4845    3.0406   17.0077  N     
24   S        15.1386    2.9458   16.7076  S     
25   O        15.2882    1.7033   15.7222  O     
26   O        15.9611    2.6423   18.0353  O     
27   H        18.4332   10.1545   12.4115  H     
28   H        16.1520    5.4135    9.8611  H     
29   H        17.5285    6.0253   11.7247  H     
30   H        15.5509    9.7596   11.9513  H     
31   H        14.1791    9.1426   10.0781  H     
32   H        14.8363    6.5009    7.8100  H     
33   H        13.5412    7.6175    8.3073  H     
34   H        13.5810    5.9622    8.9491  H     
35   H        17.8556    3.5830   16.0814  H     
36   H        18.9011    5.5397   15.1444  H     
37   H        15.1023    7.2756   14.4958  H     
38   H        14.0494    5.3570   15.5146  H     
39   H        12.9784    2.2064   17.0798  H     
40   H        13.0475    3.9126   17.0779  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    1    6 1
     4    2    3 2
     5    3    4 1
     6    3   10 1
     7    4    5 1
     8    4   17 1
     9    6    7 1
    10    6    8 1
    11    6    9 1
    12   10   12 1
    13   10   13 2
    14   11   12 2
    15   11   15 1
    16   13   14 1
    17   14   15 2
    18   15   16 1
    19   17   20 1
    20   17   21 2
    21   18   19 1
    22   18   22 2
    23   18   24 1
    24   19   20 2
    25   21   22 1
    26   23   24 am
    27   24   25 2
    28   24   26 2
    29    2   27 1
    30   11   28 1
    31   12   29 1
    32   13   30 1
    33   14   31 1
    34   16   32 1
    35   16   33 1
    36   16   34 1
    37   19   35 1
    38   20   36 1
    39   21   37 1
    40   22   38 1
    41   23   39 1
    42   23   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2874
  Crash		| -0.7901
  Polar		| 2.3096
  FragIndex	| 1
  FragRMSD	| 0.779

@<TRIPOS>MOLECULE
BindingDB_13064
 38 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4755    4.4965   15.9288  C     
2    C        16.8811    4.5106   16.0360  C     
3    C        17.6255    5.5507   15.4465  C     
4    C        15.5762    6.5263   14.5738  C     
5    C        14.8318    5.5003   15.1791  C     
6    S        14.5385    3.3123   16.7964  S     
7    O        12.9773    3.5179   16.5843  O     
8    O        14.8762    1.8347   16.3194  O     
9    C        16.9801    6.5781   14.7188  C     
10   C        19.0733    9.3150   14.2172  C     
11   C        18.4075    9.3363   12.9859  C     
12   C        17.5192    8.2672   13.0528  C     
13   N        17.6843    7.6442   14.2351  N     
14   N        18.5940    8.2695   14.9170  N     
15   C        20.0584   10.2665   14.7763  C     
16   F        20.0930   10.2038   16.1481  F     
17   F        21.3118    9.9651   14.3156  F     
18   F        19.7528   11.5625   14.4437  F     
19   C        14.8144    3.4900   18.5660  C     
20   C        18.5363   10.2281   11.8865  C     
21   C        17.3876   10.7132   11.2143  C     
22   C        19.8085   10.6321   11.4154  C     
23   C        19.9297   11.5086   10.3215  C     
24   C        18.7784   11.9935    9.6756  C     
25   C        17.5064   11.5931   10.1227  C     
26   F        18.8902   12.8077    8.6623  F     
27   H        17.3676    3.7936   16.5801  H     
28   H        18.6416    5.5626   15.5648  H     
29   H        15.0786    7.2659   14.0717  H     
30   H        13.8160    5.5174   15.0957  H     
31   H        16.8661    7.9876   12.3157  H     
32   H        15.7435    2.9959   18.8468  H     
33   H        13.9830    3.0344   19.0986  H     
34   H        14.8670    4.5472   18.8284  H     
35   H        16.4505   10.4458   11.5267  H     
36   H        20.6622   10.2741   11.8463  H     
37   H        20.8580   11.7870    9.9950  H     
38   H        16.6652   11.9405    9.6571  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    1    6 1
     4    2    3 2
     5    3    9 1
     6    4    5 1
     7    4    9 2
     8    6    7 2
     9    6    8 2
    10    6   19 1
    11    9   13 1
    12   10   11 1
    13   10   14 2
    14   10   15 1
    15   11   12 2
    16   11   20 1
    17   12   13 1
    18   13   14 1
    19   15   16 1
    20   15   17 1
    21   15   18 1
    22   20   21 1
    23   20   22 2
    24   21   25 2
    25   22   23 1
    26   23   24 2
    27   24   25 1
    28   24   26 1
    29    2   27 1
    30    3   28 1
    31    4   29 1
    32    5   30 1
    33   12   31 1
    34   19   32 1
    35   19   33 1
    36   19   34 1
    37   21   35 1
    38   22   36 1
    39   23   37 1
    40   25   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5749
  Crash		| -1.8239
  Polar		| 2.1143
  FragIndex	| 1
  FragRMSD	| 0.684

@<TRIPOS>MOLECULE
BindingDB_13065
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7387    3.7291   15.5953  C     
2    C        17.1392    3.8892   15.6333  C     
3    C        17.7344    5.0957   15.2203  C     
4    C        15.5376    6.0025   14.6999  C     
5    C        14.9462    4.8021   15.1369  C     
6    C        16.9429    6.1567   14.7306  C     
7    C        18.7752    9.0935   14.5230  C     
8    C        18.1163    9.1710   13.3043  C     
9    C        17.3213    8.0349   13.2058  C     
10   N        17.5295    7.3259   14.3428  N     
11   N        18.3734    7.9535   15.1096  N     
12   C        19.7338   10.0736   15.0695  C     
13   F        20.1790    9.7122   16.3134  F     
14   F        20.8350   10.1771   14.2576  F     
15   F        19.1462   11.3068   15.1779  F     
16   O        15.1676    2.5248   15.9467  O     
17   C        14.7182    2.4837   17.3151  C     
18   C        16.5525    7.7003   12.0641  C     
19   C        14.9788    8.3451   10.3000  C     
20   C        15.7026    8.6577   11.4670  C     
21   C        16.6770    6.4261   11.4628  C     
22   C        15.9677    6.1206   10.2861  C     
23   C        15.1109    7.0748    9.7066  C     
24   Cl       14.2144    6.6906    8.3233  Cl    
25   H        17.7323    3.1197   15.9503  H     
26   H        18.7532    5.1926   15.2447  H     
27   H        14.9480    6.7796   14.3884  H     
28   H        13.9297    4.7140   15.1381  H     
29   H        18.2248    9.9059   12.6038  H     
30   H        15.5193    2.7244   18.0189  H     
31   H        14.3716    1.4757   17.5390  H     
32   H        13.8836    3.1728   17.4720  H     
33   H        14.3348    9.0318    9.9052  H     
34   H        15.6001    9.5874   11.8842  H     
35   H        17.3308    5.7348   11.8420  H     
36   H        16.0758    5.1996    9.8552  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    1   16 1
     4    2    3 2
     5    3    6 1
     6    4    5 1
     7    4    6 2
     8    6   10 1
     9    7    8 1
    10    7   11 2
    11    7   12 1
    12    8    9 2
    13    9   10 1
    14    9   18 1
    15   10   11 1
    16   12   13 1
    17   12   14 1
    18   12   15 1
    19   16   17 1
    20   18   20 1
    21   18   21 2
    22   19   20 2
    23   19   23 1
    24   21   22 1
    25   22   23 2
    26   23   24 1
    27    2   25 1
    28    3   26 1
    29    4   27 1
    30    5   28 1
    31    8   29 1
    32   17   30 1
    33   17   31 1
    34   17   32 1
    35   19   33 1
    36   20   34 1
    37   21   35 1
    38   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.9289
  Crash		| -0.6357
  Polar		| 1.0333
  FragIndex	| 1
  FragRMSD	| 0.315

@<TRIPOS>MOLECULE
BindingDB_13067
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0666    6.6130   14.9027  C     
2    C        15.6634    6.5477   15.0553  C     
3    C        15.0549    5.4219   15.6397  C     
4    C        15.8429    4.3481   16.0902  C     
5    C        17.2419    4.3943   15.9326  C     
6    C        17.8475    5.5249   15.3547  C     
7    C        17.4247    8.3419   13.2075  C     
8    C        18.2886    9.4268   13.1432  C     
9    C        19.0362    9.3961   14.3089  C     
10   C        16.4967    7.9807   12.1185  C     
11   N        17.6676    7.7207   14.3855  N     
12   N        18.6155    8.3404   15.0233  N     
13   C        20.1004   10.3315   14.6979  C     
14   N        13.5695    3.1812   17.4953  N     
15   S        15.0820    2.9643   16.8064  S     
16   O        14.9526    1.7833   15.7539  O     
17   O        16.0062    2.4137   17.9730  O     
18   H        15.0732    7.3318   14.7666  H     
19   H        14.0350    5.3946   15.7322  H     
20   H        17.8332    3.6192   16.2442  H     
21   H        18.8661    5.5541   15.2753  H     
22   H        18.3720   10.1019   12.3801  H     
23   H        15.7552    8.7706   11.9947  H     
24   H        15.9818    7.0426   12.3245  H     
25   H        17.0552    7.8655   11.1868  H     
26   H        20.9019   10.3079   13.9574  H     
27   H        20.5127   10.0573   15.6702  H     
28   H        19.6957   11.3430   14.7566  H     
29   H        13.4677    3.0694   18.4539  H     
30   H        12.8563    3.5718   16.9712  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   11 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    4   15 1
     8    5    6 2
     9    7    8 2
    10    7   10 1
    11    7   11 1
    12    8    9 1
    13    9   12 2
    14    9   13 1
    15   11   12 1
    16   14   15 am
    17   15   16 2
    18   15   17 2
    19    2   18 1
    20    3   19 1
    21    5   20 1
    22    6   21 1
    23    8   22 1
    24   10   23 1
    25   10   24 1
    26   10   25 1
    27   13   26 1
    28   13   27 1
    29   13   28 1
    30   14   29 1
    31   14   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3430
  Crash		| -1.0001
  Polar		| 2.4076
  FragIndex	| 1
  FragRMSD	| 0.945

@<TRIPOS>MOLECULE
BindingDB_50262062
 33 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.9562    4.1960   15.9277  C     
2    C        15.6202    4.0940   16.3653  C     
3    C        14.7246    5.1424   16.0926  C     
4    C        15.1344    6.2264   15.3027  C     
5    C        16.4378    6.2908   14.7446  C     
6    C        17.3604    5.2866   15.1352  C     
7    N        16.7609    7.2067   13.7785  N     
8    N        17.8744    7.2779   13.1680  N     
9    N        17.7792    7.9485   12.1446  N     
10   C        16.5757    8.3760   12.0050  C     
11   C        15.9351    7.9764   13.0984  C     
12   S        15.0536    2.6557   17.1612  S     
13   N        15.7675    1.2936   16.4852  N     
14   O        15.5413    2.7592   18.6695  O     
15   O        13.4703    2.5099   17.1127  O     
16   C        15.9884    8.8682   10.8358  C     
17   C        14.7071    9.4829   10.8364  C     
18   C        14.0833    9.8683    9.6358  C     
19   C        14.7293    9.6495    8.4093  C     
20   C        16.0076    9.0652    8.3847  C     
21   C        16.6344    8.6896    9.5865  C     
22   H        17.6296    3.4540   16.1358  H     
23   H        13.7583    5.1090   16.4277  H     
24   H        14.4431    6.9468   15.1068  H     
25   H        18.3203    5.2967   14.7809  H     
26   H        14.9542    8.0450   13.2319  H     
27   H        16.0340    0.5586   17.0520  H     
28   H        16.0584    1.3140   15.5601  H     
29   H        14.2034    9.6508   11.7110  H     
30   H        13.1578   10.3041    9.6565  H     
31   H        14.2791    9.9325    7.5366  H     
32   H        16.4849    8.9188    7.4919  H     
33   H        17.5579    8.2497    9.5312  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   12 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    7    8 1
    10    7   11 1
    11    8    9 2
    12    9   10 1
    13   10   11 2
    14   10   16 1
    15   12   13 am
    16   12   14 2
    17   12   15 2
    18   16   17 2
    19   16   21 1
    20   17   18 1
    21   18   19 2
    22   19   20 1
    23   20   21 2
    24    1   22 1
    25    3   23 1
    26    4   24 1
    27    6   25 1
    28   11   26 1
    29   13   27 1
    30   13   28 1
    31   17   29 1
    32   18   30 1
    33   19   31 1
    34   20   32 1
    35   21   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.1429
  Crash		| -1.3060
  Polar		| 0.8233
  FragIndex	| 1
  FragRMSD	| 1.298

@<TRIPOS>MOLECULE
BindingDB_50262063
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.8196    4.1528   16.2954  C     
2    C        15.4426    4.2055   16.5791  C     
3    C        14.6647    5.2358   16.0177  C     
4    C        15.2371    6.1356   15.1054  C     
5    C        16.6009    6.0432   14.7317  C     
6    C        17.3939    5.0725   15.3979  C     
7    N        17.1152    6.7698   13.6911  N     
8    N        18.3142    6.7051   13.2799  N     
9    N        18.4097    7.1375   12.1393  N     
10   C        17.2604    7.5143   11.7042  C     
11   C        16.4438    7.3983   12.7452  C     
12   S        14.6897    3.0251   17.6125  S     
13   N        15.3910    1.4983   17.5549  N     
14   O        14.6633    3.5931   19.0941  O     
15   O        13.2016    2.8344   17.0870  O     
16   C        16.9390    7.7433   10.3610  C     
17   C        15.6167    8.0194    9.9224  C     
18   C        15.3154    8.1753    8.5559  C     
19   C        16.3315    8.0778    7.5800  C     
20   C        17.6498    7.8124    8.0038  C     
21   C        17.9462    7.6461    9.3674  C     
22   C        16.0129    8.2744    6.1463  C     
23   H        17.4102    3.4310   16.7147  H     
24   H        13.6722    5.3257   16.2451  H     
25   H        14.6281    6.8433   14.6956  H     
26   H        18.3886    4.9740   15.1820  H     
27   H        15.4634    7.5350   12.7178  H     
28   H        14.8605    0.7220   17.7880  H     
29   H        16.2691    1.3698   17.1679  H     
30   H        14.8456    8.1015   10.5881  H     
31   H        14.3495    8.3645    8.2756  H     
32   H        18.4117    7.7431    7.3209  H     
33   H        18.9183    7.4492    9.6215  H     
34   H        15.2902    7.5213    5.8223  H     
35   H        16.8983    8.1958    5.5072  H     
36   H        15.5806    9.2694    6.0068  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   12 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    7    8 1
    10    7   11 1
    11    8    9 2
    12    9   10 1
    13   10   11 2
    14   10   16 1
    15   12   13 am
    16   12   14 2
    17   12   15 2
    18   16   17 2
    19   16   21 1
    20   17   18 1
    21   18   19 2
    22   19   20 1
    23   19   22 1
    24   20   21 2
    25    1   23 1
    26    3   24 1
    27    4   25 1
    28    6   26 1
    29   11   27 1
    30   13   28 1
    31   13   29 1
    32   17   30 1
    33   18   31 1
    34   20   32 1
    35   21   33 1
    36   22   34 1
    37   22   35 1
    38   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.4695
  Crash		| -1.1325
  Polar		| 0.2023
  FragIndex	| 1
  FragRMSD	| 1.289

@<TRIPOS>MOLECULE
BindingDB_50262064
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7710    3.9877   16.1339  C     
2    C        15.4481    4.1302   16.5950  C     
3    C        14.7278    5.2950   16.2723  C     
4    C        15.2926    6.2631   15.4295  C     
5    C        16.5804    6.0879   14.8574  C     
6    C        17.3291    4.9583   15.2816  C     
7    N        17.0346    6.8910   13.8438  N     
8    N        18.0808    6.6629   13.1606  N     
9    N        18.0301    7.2211   12.0707  N     
10   C        16.9347    7.8793   11.9693  C     
11   C        16.3430    7.7766   13.1521  C     
12   S        14.6761    2.9056   17.5570  S     
13   N        15.3917    1.3872   17.5231  N     
14   O        14.5888    3.4648   19.0412  O     
15   O        13.2046    2.7364   16.9793  O     
16   C        16.2424    8.1747   10.8006  C     
17   C        16.3755    7.3430    9.6642  C     
18   C        15.5427    7.5079    8.5338  C     
19   C        14.6001    8.5611    8.5292  C     
20   C        14.4835    9.4238    9.6317  C     
21   C        15.2859    9.2211   10.7642  C     
22   C        15.6559    6.5676    7.3965  C     
23   H        17.3227    3.1642   16.3821  H     
24   H        13.7780    5.4391   16.6268  H     
25   H        14.7224    7.0795   15.2105  H     
26   H        18.2716    4.7951   14.9205  H     
27   H        15.4014    8.0415   13.3201  H     
28   H        14.9297    0.6344   17.9189  H     
29   H        16.2661    1.2551   17.1246  H     
30   H        17.0413    6.5613    9.6746  H     
31   H        13.9922    8.7122    7.7237  H     
32   H        13.7932   10.1789    9.6199  H     
33   H        15.1518    9.8374   11.5736  H     
34   H        16.6589    6.6343    6.9716  H     
35   H        14.9295    6.7777    6.6090  H     
36   H        15.4883    5.5509    7.7468  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   12 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    7    8 1
    10    7   11 1
    11    8    9 2
    12    9   10 1
    13   10   11 2
    14   10   16 1
    15   12   13 am
    16   12   14 2
    17   12   15 2
    18   16   17 2
    19   16   21 1
    20   17   18 1
    21   18   19 2
    22   18   22 1
    23   19   20 1
    24   20   21 2
    25    1   23 1
    26    3   24 1
    27    4   25 1
    28    6   26 1
    29   11   27 1
    30   13   28 1
    31   13   29 1
    32   17   30 1
    33   19   31 1
    34   20   32 1
    35   21   33 1
    36   22   34 1
    37   22   35 1
    38   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.9072
  Crash		| -1.0396
  Polar		| 0.2371
  FragIndex	| 1
  FragRMSD	| 1.201