@<TRIPOS>MOLECULE
BindingDB_18512
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7914    1.8588   11.0396  C     
2    C        28.8595    3.0842    9.3242  C     
3    N        28.0451    2.0851    9.7323  N     
4    N        29.4357    3.8942   10.2488  N     
5    N        26.9823    0.8210   11.3121  N     
6    N        29.1090    3.2635    8.0212  N     
7    C        28.3879    2.6783   12.0356  C     
8    C        28.1807    2.4293   13.4235  C     
9    C        27.9130    1.9552   16.2156  C     
10   C        27.6930    3.2454   15.6835  C     
11   C        27.8117    3.4783   14.3008  C     
12   C        28.3842    1.1336   13.9578  C     
13   C        28.2563    0.8985   15.3391  C     
14   Cl       27.8092    1.6926   17.8901  Cl    
15   C        29.2407    3.7286   11.5883  C     
16   C        29.9264    4.6684   12.5190  C     
17   C        31.1322    5.4476   11.9566  C     
18   H        26.7845    0.5899   12.2355  H     
19   H        26.6429    0.2796   10.5816  H     
20   H        29.7294    3.9530    7.7427  H     
21   H        28.6933    2.6984    7.3531  H     
22   H        27.4477    4.0186   16.3072  H     
23   H        27.6557    4.4209   13.9293  H     
24   H        28.6609    0.3512   13.3495  H     
25   H        28.4272   -0.0387   15.7162  H     
26   H        29.2018    5.3969   12.8766  H     
27   H        30.2919    4.0909   13.3788  H     
28   H        31.9580    4.7608   11.7186  H     
29   H        31.4846    6.1685   12.7070  H     
30   H        30.8386    6.0029   11.0667  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 1
     3    1    7 2
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    4   15 2
     8    7    8 1
     9    7   15 1
    10    8   11 1
    11    8   12 2
    12    9   10 1
    13    9   13 2
    14    9   14 1
    15   10   11 2
    16   12   13 1
    17   15   16 1
    18   16   17 1
    19    5   18 1
    20    5   19 1
    21    6   20 1
    22    6   21 1
    23   10   22 1
    24   11   23 1
    25   12   24 1
    26   13   25 1
    27   16   26 1
    28   16   27 1
    29   17   28 1
    30   17   29 1
    31   17   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5747
  Crash		| -0.8182
  Polar		| 2.8772
  FragIndex	| 1
  FragRMSD	| 1.319

@<TRIPOS>MOLECULE
BindingDB_18775
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.4475    1.7747   15.4812  C     
2    C        27.4779    2.0240   14.0959  C     
3    C        28.7020    2.2600   13.4241  C     
4    C        29.8973    2.1824   14.1785  C     
5    C        29.8702    1.9321   15.5639  C     
6    C        28.6450    1.7387   16.2245  C     
7    C        28.7502    2.5656   12.0273  C     
8    C        28.1649    1.7123   11.0526  C     
9    C        29.0207    3.0463    9.2858  C     
10   C        29.4086    3.7336   11.5318  C     
11   N        27.4301    0.6196   11.3390  N     
12   N        29.1980    3.2529    7.9725  N     
13   N        28.3304    1.9721    9.7316  N     
14   N        29.5106    3.9230   10.1894  N     
15   Cl       28.5988    1.4580   17.8952  Cl    
16   C        29.8903    4.8490   12.3840  C     
17   H        26.5506    1.6262   15.9489  H     
18   H        26.5988    2.0583   13.5752  H     
19   H        30.8061    2.3105   13.7294  H     
20   H        30.7526    1.8968   16.0862  H     
21   H        27.0260    0.1095   10.6178  H     
22   H        27.2475    0.3630   12.2546  H     
23   H        29.7484    3.9974    7.6768  H     
24   H        28.8349    2.6328    7.3206  H     
25   H        29.0520    5.2391   12.9697  H     
26   H        30.2983    5.6679   11.7828  H     
27   H        30.6747    4.5347   13.0648  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   15 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   16 1
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   16   25 1
    27   16   26 1
    28   16   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2799
  Crash		| -0.8250
  Polar		| 3.0242
  FragIndex	| 1
  FragRMSD	| 0.912

@<TRIPOS>MOLECULE
BindingDB_18776
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.6614    3.1694   15.5193  C     
2    C        27.8188    3.4050   14.1382  C     
3    C        28.3613    2.4071   13.2917  C     
4    C        28.7352    1.1650   13.8642  C     
5    C        28.5716    0.9304   15.2437  C     
6    C        28.0380    1.9314   16.0788  C     
7    C        28.5085    2.6364   11.8964  C     
8    C        27.8718    1.7909   10.9499  C     
9    C        28.8312    2.9841    9.1449  C     
10   C        29.2997    3.7052   11.3755  C     
11   N        27.0658    0.7655   11.2803  N     
12   N        29.0311    3.1417    7.8269  N     
13   N        28.0624    1.9837    9.6213  N     
14   N        29.4191    3.8249   10.0231  N     
15   Cl       27.8705    1.6680   17.7378  Cl    
16   C        30.0338    4.7314   12.1730  C     
17   C        31.5904    4.5631   12.2865  C     
18   C        32.1332    4.7750   13.7257  C     
19   C        32.1425    3.2400   11.6779  C     
20   H        27.2663    3.9031   16.1075  H     
21   H        27.5432    4.3094   13.7494  H     
22   H        29.1480    0.4319   13.2822  H     
23   H        28.8567    0.0319   15.6359  H     
24   H        26.6743    0.2116   10.5837  H     
25   H        26.8837    0.5522   12.2046  H     
26   H        29.6116    3.8549    7.5124  H     
27   H        28.6138    2.5449    7.1925  H     
28   H        29.8446    5.7099   11.7194  H     
29   H        29.5761    4.7930   13.1684  H     
30   H        32.0296    5.3706   11.6939  H     
31   H        31.7725    5.7166   14.1390  H     
32   H        33.2234    4.8114   13.7193  H     
33   H        31.8305    3.9661   14.3902  H     
34   H        31.8981    2.3841   12.3169  H     
35   H        33.2302    3.2929   11.5765  H     
36   H        31.7267    3.0621   10.6831  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   15 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   16 1
    18   16   17 1
    19   17   18 1
    20   17   19 1
    21    1   20 1
    22    2   21 1
    23    4   22 1
    24    5   23 1
    25   11   24 1
    26   11   25 1
    27   12   26 1
    28   12   27 1
    29   16   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   18   32 1
    34   18   33 1
    35   19   34 1
    36   19   35 1
    37   19   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8506
  Crash		| -1.0359
  Polar		| 2.6510
  FragIndex	| 1
  FragRMSD	| 1.083

@<TRIPOS>MOLECULE
BindingDB_18777
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.3476    1.0227   15.4281  C     
2    C        29.4007    1.1444   14.0263  C     
3    C        28.5297    2.0305   13.3521  C     
4    C        27.5874    2.7712   14.1005  C     
5    C        27.5416    2.6555   15.5021  C     
6    C        28.4248    1.7859   16.1701  C     
7    C        28.6760    2.2689   11.9610  C     
8    C        27.8277    1.6563   11.0039  C     
9    C        28.9332    2.7790    9.2332  C     
10   C        29.6673    3.1602   11.4681  C     
11   N        26.8667    0.7785   11.3383  N     
12   N        29.0883    3.0339    7.9255  N     
13   N        27.9817    1.9269    9.6818  N     
14   N        29.7459    3.3792   10.1285  N     
15   Cl       28.3850    1.6756   17.8590  Cl    
16   C        30.6203    3.9165   12.3217  C     
17   C        30.1704    5.3880   12.5254  C     
18   C        30.7123    5.9718   13.8542  C     
19   C        30.4278    7.4869   14.0548  C     
20   C        29.1795    7.8163   14.9135  C     
21   C        28.8937    9.3478   14.9938  C     
22   C        27.4018    9.7066   15.2517  C     
23   C        26.7914    9.0212   16.5062  C     
24   C        26.7758    9.9146   17.7687  C     
25   H        29.9978    0.3925   15.9040  H     
26   H        30.1010    0.6094   13.5055  H     
27   H        26.9535    3.4257   13.6354  H     
28   H        26.8742    3.2207   16.0328  H     
29   H        26.3380    0.3469   10.6498  H     
30   H        26.7345    0.5265   12.2622  H     
31   H        29.7917    3.6391    7.6300  H     
32   H        28.5117    2.6047    7.2738  H     
33   H        30.7288    3.4363   13.2969  H     
34   H        31.6077    3.8962   11.8529  H     
35   H        30.5445    5.9968   11.6971  H     
36   H        29.0796    5.4428   12.5233  H     
37   H        30.3113    5.4053   14.6984  H     
38   H        31.7948    5.8245   13.8508  H     
39   H        31.2812    7.9173   14.5785  H     
40   H        30.3560    7.9853   13.0853  H     
41   H        28.3136    7.2816   14.5196  H     
42   H        29.3587    7.4475   15.9271  H     
43   H        29.5100    9.7793   15.7847  H     
44   H        29.2119    9.8269   14.0632  H     
45   H        27.3047   10.7918   15.3572  H     
46   H        26.8099    9.4229   14.3767  H     
47   H        25.7622    8.7411   16.2791  H     
48   H        27.3325    8.0994   16.7288  H     
49   H        27.7909   10.1459   18.0913  H     
50   H        26.2617    9.4017   18.5830  H     
51   H        26.2495   10.8482   17.5698  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   15 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26    1   25 1
    27    2   26 1
    28    4   27 1
    29    5   28 1
    30   11   29 1
    31   11   30 1
    32   12   31 1
    33   12   32 1
    34   16   33 1
    35   16   34 1
    36   17   35 1
    37   17   36 1
    38   18   37 1
    39   18   38 1
    40   19   39 1
    41   19   40 1
    42   20   41 1
    43   20   42 1
    44   21   43 1
    45   21   44 1
    46   22   45 1
    47   22   46 1
    48   23   47 1
    49   23   48 1
    50   24   49 1
    51   24   50 1
    52   24   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2490
  Crash		| -1.5524
  Polar		| 2.5797
  FragIndex	| 1
  FragRMSD	| 0.750

@<TRIPOS>MOLECULE
BindingDB_18779
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.4293    1.1652   15.6460  C     
2    C        29.4468    1.2557   14.2454  C     
3    C        28.5243    2.0856   13.5612  C     
4    C        27.5429    2.7723   14.3175  C     
5    C        27.5351    2.6955   15.7161  C     
6    C        28.4704    1.8902   16.4051  C     
7    C        28.6841    2.3702   12.1847  C     
8    C        27.9356    1.7079   11.1727  C     
9    C        28.9457    2.9982    9.4676  C     
10   C        29.5384    3.4253   11.7492  C     
11   N        27.0467    0.7301   11.4197  N     
12   N        29.1236    3.3135    8.1686  N     
13   N        28.0725    2.0260    9.8600  N     
14   N        29.6475    3.6824   10.4100  N     
15   C        30.2968    4.2858   12.6974  C     
16   C        30.4021    5.8047   12.3438  C     
17   C        28.5225    1.8598   17.8809  C     
18   H        30.1218    0.5761   16.1161  H     
19   H        30.1693    0.7532   13.7217  H     
20   H        26.8855    3.4042   13.8490  H     
21   H        26.8453    3.2381   16.2457  H     
22   H        26.5597    0.3157   10.6817  H     
23   H        26.8726    0.4305   12.3253  H     
24   H        29.7956    3.9803    7.9268  H     
25   H        28.6315    2.8413    7.4764  H     
26   H        29.7850    4.2418   13.6618  H     
27   H        31.3034    3.8770   12.8225  H     
28   H        31.0396    5.9599   11.4634  H     
29   H        30.8499    6.3405   13.1861  H     
30   H        29.4242    6.2397   12.1513  H     
31   H        28.4535    0.8243   18.2480  H     
32   H        27.7015    2.4259   18.3470  H     
33   H        29.4676    2.2906   18.2432  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
    32   17   31 1
    33   17   32 1
    34   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2471
  Crash		| -0.4060
  Polar		| 2.8621
  FragIndex	| 1
  FragRMSD	| 1.095

@<TRIPOS>MOLECULE
BindingDB_18780
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.9362    1.0479   15.4446  C     
2    C        29.0747    1.1823   14.0495  C     
3    C        28.5074    2.2877   13.3804  C     
4    C        27.7673    3.2388   14.1207  C     
5    C        27.6275    3.1004   15.5149  C     
6    C        28.2017    1.9943   16.1834  C     
7    C        28.6869    2.4616   11.9828  C     
8    C        27.9014    1.7431   11.0454  C     
9    C        28.9324    2.8705    9.2363  C     
10   C        29.6213    3.3984   11.4590  C     
11   N        27.0005    0.8073   11.3924  N     
12   N        29.0842    3.0804    7.9201  N     
13   N        28.0453    1.9718    9.7138  N     
14   N        29.6980    3.5544   10.1132  N     
15   C        30.5492    4.2435   12.2592  C     
16   C        30.2701    5.7516   12.0666  C     
17   O        28.1068    1.8409   17.5425  O     
18   C        26.7638    1.8020   18.0413  C     
19   H        29.3769    0.2596   15.9193  H     
20   H        29.6051    0.4777   13.5308  H     
21   H        27.3357    4.0395   13.6634  H     
22   H        27.0987    3.8048   16.0501  H     
23   H        26.5115    0.3244   10.7082  H     
24   H        26.8692    0.5661   12.3200  H     
25   H        29.7482    3.7188    7.6094  H     
26   H        28.5597    2.5775    7.2806  H     
27   H        30.4903    4.0190   13.3264  H     
28   H        31.5750    4.0291   11.9529  H     
29   H        30.4239    6.0410   11.0270  H     
30   H        30.9523    6.3237   12.6953  H     
31   H        29.2449    5.9896   12.3565  H     
32   H        26.2915    2.7822   17.9412  H     
33   H        26.8033    1.5436   19.1051  H     
34   H        26.1512    1.0456   17.5364  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19   17   18 1
    20    1   19 1
    21    2   20 1
    22    4   21 1
    23    5   22 1
    24   11   23 1
    25   11   24 1
    26   12   25 1
    27   12   26 1
    28   15   27 1
    29   15   28 1
    30   16   29 1
    31   16   30 1
    32   16   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7448
  Crash		| -0.4558
  Polar		| 2.5733
  FragIndex	| 1
  FragRMSD	| 1.095

@<TRIPOS>MOLECULE
BindingDB_18781
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7634    3.2561   15.5665  C     
2    C        27.9200    3.4732   14.1859  C     
3    C        28.3413    2.4347   13.3212  C     
4    C        28.6005    1.1632   13.8866  C     
5    C        28.4541    0.9475   15.2748  C     
6    C        28.0376    1.9935   16.1184  C     
7    C        28.5067    2.6671   11.9242  C     
8    C        27.8428    1.8483   10.9653  C     
9    C        28.7874    3.0720    9.1747  C     
10   C        29.3097    3.7260   11.4044  C     
11   N        27.0315    0.8212   11.2786  N     
12   N        28.9867    3.2719    7.8643  N     
13   N        28.0037    2.0712    9.6386  N     
14   N        29.4072    3.8783   10.0588  N     
15   C        30.0928    4.7118   12.2013  C     
16   C        31.4464    4.1431   12.6842  C     
17   Br       27.8252    1.7088   17.9442  Br    
18   H        27.4417    4.0177   16.1686  H     
19   H        27.7183    4.4062   13.8180  H     
20   H        28.9204    0.3897   13.2991  H     
21   H        28.6543    0.0251   15.6721  H     
22   H        26.6239    0.3040   10.5611  H     
23   H        26.8584    0.5735   12.2026  H     
24   H        29.6127    3.9604    7.5712  H     
25   H        28.5451    2.7064    7.2097  H     
26   H        30.3199    5.6003   11.6050  H     
27   H        29.4899    5.0434   13.0529  H     
28   H        31.2975    3.2723   13.3345  H     
29   H        31.9890    4.9102   13.2469  H     
30   H        32.0559    3.8497   11.8250  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8657
  Crash		| -0.5918
  Polar		| 2.6765
  FragIndex	| 1
  FragRMSD	| 1.381

@<TRIPOS>MOLECULE
BindingDB_18782
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.4343    1.5631   15.4561  C     
2    C        29.5262    1.4901   14.0528  C     
3    C        28.6148    2.1950   13.2400  C     
4    C        27.5650    2.9010   13.8551  C     
5    C        27.4987    2.9940   15.2553  C     
6    C        28.4524    2.3645   16.0974  C     
7    C        28.8118    2.3315   11.8425  C     
8    C        27.9882    1.6505   10.9102  C     
9    C        29.0433    2.7461    9.0992  C     
10   C        29.7658    3.2494   11.3190  C     
11   N        27.0637    0.7398   11.2544  N     
12   N        29.1617    2.9808    7.7844  N     
13   N        28.1270    1.8784    9.5824  N     
14   N        29.8336    3.4076    9.9723  N     
15   C        30.6550    4.1259   12.1336  C     
16   C        30.3571    5.6322   11.9376  C     
17   C        28.4222    2.6314   17.5925  C     
18   C        27.0302    2.2019   18.1743  C     
19   C        29.5123    1.8794   18.4298  C     
20   C        28.6695    4.1639   17.8122  C     
21   H        30.1345    1.0530   15.9913  H     
22   H        30.2900    0.9599   13.6258  H     
23   H        26.8834    3.4106   13.2859  H     
24   H        26.7666    3.5826   15.6534  H     
25   H        26.5732    0.2676   10.5644  H     
26   H        26.9336    0.4878   12.1771  H     
27   H        29.8310    3.6077    7.4689  H     
28   H        28.5851    2.5259    7.1483  H     
29   H        30.5664    3.8662   13.1907  H     
30   H        31.7000    3.9611   11.8588  H     
31   H        30.3740    5.8963   10.8760  H     
32   H        31.1131    6.2259   12.4599  H     
33   H        29.3805    5.8898   12.3485  H     
34   H        26.2269    2.8683   17.8503  H     
35   H        27.0371    2.2108   19.2658  H     
36   H        26.7757    1.1889   17.8540  H     
37   H        29.3859    0.7987   18.3487  H     
38   H        29.4390    2.1454   19.4892  H     
39   H        30.5181    2.1389   18.0985  H     
40   H        29.6067    4.4752   17.3439  H     
41   H        28.7434    4.4131   18.8720  H     
42   H        27.8623    4.7665   17.3929  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19   17   18 1
    20   17   19 1
    21   17   20 1
    22    1   21 1
    23    2   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   11   26 1
    28   12   27 1
    29   12   28 1
    30   15   29 1
    31   15   30 1
    32   16   31 1
    33   16   32 1
    34   16   33 1
    35   18   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   19   39 1
    41   20   40 1
    42   20   41 1
    43   20   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5173
  Crash		| -2.2493
  Polar		| 2.7559
  FragIndex	| 1
  FragRMSD	| 1.069

@<TRIPOS>MOLECULE
BindingDB_18783
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8974    3.2640   15.4873  C     
2    C        28.0576    3.4107   14.0943  C     
3    C        28.3982    2.3073   13.2748  C     
4    C        28.5518    1.0444   13.8831  C     
5    C        28.3921    0.8926   15.2706  C     
6    C        28.0738    1.9943   16.0840  C     
7    C        28.6037    2.4782   11.8769  C     
8    C        27.8581    1.7313   10.9235  C     
9    C        28.9222    2.8550    9.1321  C     
10   C        29.5474    3.4134   11.3594  C     
11   N        26.9686    0.7763   11.2551  N     
12   N        29.1191    3.0645    7.8226  N     
13   N        28.0362    1.9436    9.5965  N     
14   N        29.6531    3.5613   10.0162  N     
15   C        30.5003    4.2323   12.1594  C     
16   C        30.2847    5.7492   11.9562  C     
17   Cl       27.4574    4.6285   16.3976  Cl    
18   Cl       27.8987    1.7397   17.7526  Cl    
19   H        27.9242    4.3343   13.6704  H     
20   H        28.7908    0.2228   13.3200  H     
21   H        28.5139   -0.0343   15.6853  H     
22   H        26.5447    0.2555   10.5563  H     
23   H        26.8036    0.5469   12.1818  H     
24   H        29.7905    3.7098    7.5353  H     
25   H        28.6231    2.5567    7.1647  H     
26   H        30.4253    4.0054   13.2191  H     
27   H        31.5149    3.9734   11.8512  H     
28   H        30.4468    6.0214   10.9094  H     
29   H        30.9965    6.2996   12.5722  H     
30   H        29.2726    6.0396   12.2462  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   17 1
     4    2    3 2
     5    3    4 1
     6    3    7 1
     7    4    5 2
     8    5    6 1
     9    6   18 1
    10    7    8 1
    11    7   10 2
    12    8   11 1
    13    8   13 2
    14    9   12 1
    15    9   13 1
    16    9   14 2
    17   10   14 1
    18   10   15 1
    19   15   16 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9692
  Crash		| -0.4247
  Polar		| 2.7879
  FragIndex	| 1
  FragRMSD	| 0.911

@<TRIPOS>MOLECULE
BindingDB_18784
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.6766    1.1390   15.3515  C     
2    C        29.6165    1.4026   13.9680  C     
3    C        28.5214    2.0984   13.4128  C     
4    C        27.4693    2.5182   14.2595  C     
5    C        27.5283    2.2583   15.6454  C     
6    C        28.6286    1.5718   16.1871  C     
7    C        28.5656    2.4672   12.0486  C     
8    C        27.8996    1.7114   11.0508  C     
9    C        28.8203    3.0693    9.3445  C     
10   C        29.3412    3.5833   11.6169  C     
11   N        27.1312    0.6442   11.3208  N     
12   N        29.0094    3.3669    8.0444  N     
13   N        28.0437    2.0247    9.7372  N     
14   N        29.4246    3.8324   10.2767  N     
15   C        29.9264    4.5709   12.5652  C     
16   C        31.0361    5.4899   12.0029  C     
17   Cl       31.0339    0.3581   15.9997  Cl    
18   H        30.3919    1.1104   13.3614  H     
19   H        26.6705    3.0425   13.8888  H     
20   H        26.7792    2.5714   16.2626  H     
21   H        28.6698    1.3810   17.1915  H     
22   H        26.7174    0.1481   10.6032  H     
23   H        26.9890    0.3634   12.2394  H     
24   H        29.6458    4.0636    7.8009  H     
25   H        28.5702    2.8456    7.3533  H     
26   H        29.1013    5.1931   12.9361  H     
27   H        30.3630    4.0562   13.4180  H     
28   H        31.9019    4.8805   11.7237  H     
29   H        31.3390    6.2077   12.7742  H     
30   H        30.6867    6.0418   11.1302  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   17 1
     4    2    3 2
     5    3    4 1
     6    3    7 1
     7    4    5 2
     8    5    6 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22    6   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9274
  Crash		| -0.5345
  Polar		| 2.9623
  FragIndex	| 1
  FragRMSD	| 1.222

@<TRIPOS>MOLECULE
BindingDB_18785
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.9841    1.5978   15.4653  C     
2    C        29.9776    1.9496   14.1009  C     
3    C        28.7557    2.1504   13.4093  C     
4    C        27.5463    1.9531   14.1173  C     
5    C        27.5505    1.5760   15.4742  C     
6    C        28.7700    1.4084   16.1541  C     
7    C        28.7505    2.5133   12.0264  C     
8    C        28.0124    1.7774   11.0602  C     
9    C        28.8848    3.1051    9.3023  C     
10   C        29.4852    3.6344   11.5415  C     
11   N        27.1988    0.7476   11.3448  N     
12   N        29.0194    3.3539    7.9914  N     
13   N        28.1147    2.0877    9.7472  N     
14   N        29.5281    3.8746   10.2042  N     
15   C        30.1156    4.6566   12.4068  C     
16   Cl       31.4533    1.3721   16.2852  Cl    
17   H        30.8664    2.0271   13.5983  H     
18   H        26.6577    2.0837   13.6313  H     
19   H        26.6678    1.4202   15.9727  H     
20   H        28.7704    1.1437   17.1436  H     
21   H        26.7063    0.3094   10.6291  H     
22   H        27.0414    0.4806   12.2616  H     
23   H        29.6510    4.0303    7.6911  H     
24   H        28.5489    2.8077    7.3410  H     
25   H        29.3454    5.1359   13.0148  H     
26   H        30.6029    5.4398   11.8087  H     
27   H        30.8633    4.2242   13.0668  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   16 1
     4    2    3 2
     5    3    4 1
     6    3    7 1
     7    4    5 2
     8    5    6 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18    2   17 1
    19    4   18 1
    20    5   19 1
    21    6   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   15   25 1
    27   15   26 1
    28   15   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8652
  Crash		| -0.5923
  Polar		| 2.8259
  FragIndex	| 1
  FragRMSD	| 1.270

@<TRIPOS>MOLECULE
BindingDB_18788
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.5147    0.9195   15.3829  C     
2    C        29.5480    1.1621   13.9946  C     
3    C        28.5988    2.0219   13.3972  C     
4    C        27.5981    2.6139   14.2048  C     
5    C        27.5776    2.3804   15.5922  C     
6    C        28.5299    1.5280   16.1801  C     
7    C        28.6981    2.3429   12.0217  C     
8    C        27.9529    1.6368   11.0390  C     
9    C        29.0015    2.8666    9.3007  C     
10   C        29.5840    3.3610   11.5642  C     
11   N        27.0695    0.6635   11.3320  N     
12   N        29.1778    3.1319    7.9965  N     
13   N        28.1212    1.9228    9.7211  N     
14   N        29.7043    3.5604   10.2244  N     
15   C        30.4331    4.1998   12.4572  C     
16   C        30.3082    5.7365   12.2241  C     
17   H        30.2102    0.3072   15.8157  H     
18   H        30.2880    0.7321   13.4291  H     
19   H        26.9120    3.2519   13.7948  H     
20   H        26.8702    2.8301   16.1761  H     
21   H        28.5127    1.3610   17.1886  H     
22   H        26.6197    0.1850   10.6157  H     
23   H        26.9097    0.4132   12.2549  H     
24   H        29.8390    3.7964    7.7301  H     
25   H        28.6713    2.6444    7.3209  H     
26   H        30.1789    4.0319   13.5198  H     
27   H        31.4880    3.9107   12.3160  H     
28   H        30.6759    6.0067   11.2218  H     
29   H        30.9024    6.2687   12.9697  H     
30   H        29.2608    6.0416   12.3219  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17   15   16 1
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22    6   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6844
  Crash		| -0.3223
  Polar		| 3.0186
  FragIndex	| 1
  FragRMSD	| 0.637

@<TRIPOS>MOLECULE
BindingDB_18789
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.4232    1.8551   15.5125  C     
2    C        27.5095    2.2151   14.1558  C     
3    C        28.6759    1.9382   13.4090  C     
4    C        29.7474    1.2839   14.0591  C     
5    C        29.6553    0.9291   15.4170  C     
6    C        28.4943    1.2144   16.1512  C     
7    C        28.7608    2.2929   12.0375  C     
8    C        27.9665    1.6422   11.0522  C     
9    C        28.8795    2.9932    9.3416  C     
10   C        29.6214    3.3317   11.5830  C     
11   N        27.1238    0.6315   11.3330  N     
12   N        28.9668    3.3365    8.0508  N     
13   N        28.0563    2.0008    9.7488  N     
14   N        29.6324    3.6425   10.2590  N     
15   C        30.4862    4.1323   12.4863  C     
16   H        26.5824    2.0631   16.0483  H     
17   H        26.7169    2.6926   13.7145  H     
18   H        30.5956    1.0407   13.5433  H     
19   H        30.4323    0.4454   15.8704  H     
20   H        28.4196    0.9463   17.1343  H     
21   H        26.6458    0.1828   10.6181  H     
22   H        27.0169    0.3172   12.2405  H     
23   H        29.6081    4.0175    7.7729  H     
24   H        28.4265    2.8752    7.3871  H     
25   H        29.8752    4.6028   13.2589  H     
26   H        31.0151    4.9160   11.9425  H     
27   H        31.2311    3.4940   12.9647  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17    1   16 1
    18    2   17 1
    19    4   18 1
    20    5   19 1
    21    6   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   15   25 1
    27   15   26 1
    28   15   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7635
  Crash		| -0.4651
  Polar		| 2.7974
  FragIndex	| 1
  FragRMSD	| 0.899

@<TRIPOS>MOLECULE
BindingDB_18790
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.3792    0.8777   15.3670  C     
2    C        29.4808    1.1763   13.9928  C     
3    C        28.5866    2.0925   13.3901  C     
4    C        27.5857    2.6942   14.1903  C     
5    C        27.5122    2.4230   15.5696  C     
6    C        28.4030    1.5090   16.1570  C     
7    C        28.6991    2.4198   12.0107  C     
8    C        27.9488    1.7192   11.0308  C     
9    C        28.8919    3.0209    9.2965  C     
10   C        29.5426    3.4712   11.5491  C     
11   N        27.1194    0.7024   11.3217  N     
12   N        29.0391    3.2889    7.9899  N     
13   N        28.0675    2.0349    9.7181  N     
14   N        29.6019    3.7169   10.2123  N     
15   C        30.3793    4.3451   12.4221  C     
16   C        29.5525    5.2428   13.3963  C     
17   C        29.7756    6.7746   13.2713  C     
18   C        29.0358    7.5608   14.3944  C     
19   C        28.9464    9.0937   14.1472  C     
20   C        27.6318    9.7228   14.6659  C     
21   H        30.0117    0.1942   15.7908  H     
22   H        30.2111    0.7216   13.4364  H     
23   H        26.9165    3.3511   13.7792  H     
24   H        26.8046    2.8882   16.1436  H     
25   H        28.3383    1.3027   17.1559  H     
26   H        26.6801    0.2120   10.6080  H     
27   H        26.9850    0.4217   12.2393  H     
28   H        29.6884    3.9549    7.7019  H     
29   H        28.5437    2.7791    7.3283  H     
30   H        31.0524    3.7069   13.0021  H     
31   H        31.0239    4.9768   11.8026  H     
32   H        28.4832    5.0649   13.2523  H     
33   H        29.8029    4.9478   14.4184  H     
34   H        30.8444    6.9977   13.3235  H     
35   H        29.3990    7.1007   12.2976  H     
36   H        28.0239    7.1596   14.4835  H     
37   H        29.5407    7.3832   15.3496  H     
38   H        29.7924    9.5874   14.6343  H     
39   H        29.0123    9.3001   13.0764  H     
40   H        26.7764    9.3184   14.1210  H     
41   H        27.6565   10.8010   14.5135  H     
42   H        27.5006    9.5229   15.7297  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22    1   21 1
    23    2   22 1
    24    4   23 1
    25    5   24 1
    26    6   25 1
    27   11   26 1
    28   11   27 1
    29   12   28 1
    30   12   29 1
    31   15   30 1
    32   15   31 1
    33   16   32 1
    34   16   33 1
    35   17   34 1
    36   17   35 1
    37   18   36 1
    38   18   37 1
    39   19   38 1
    40   19   39 1
    41   20   40 1
    42   20   41 1
    43   20   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5258
  Crash		| -0.6656
  Polar		| 2.9460
  FragIndex	| 1
  FragRMSD	| 1.166

@<TRIPOS>MOLECULE
BindingDB_18791
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.4584    0.8552   15.3782  C     
2    C        29.5355    1.1672   14.0074  C     
3    C        28.6189    2.0754   13.4264  C     
4    C        27.6143    2.6531   14.2372  C     
5    C        27.5512    2.3532   15.6116  C     
6    C        28.4709    1.4537   16.1817  C     
7    C        28.7237    2.4208   12.0541  C     
8    C        27.9867    1.7243   11.0594  C     
9    C        28.9712    3.0249    9.3461  C     
10   C        29.5798    3.4674   11.6103  C     
11   N        27.1451    0.7132   11.3306  N     
12   N        29.1329    3.3155    8.0467  N     
13   N        28.1315    2.0435    9.7496  N     
14   N        29.6620    3.7194   10.2774  N     
15   C        30.3435    4.3829   12.5036  C     
16   C        29.5163    5.6440   12.8735  C     
17   C        30.1554    6.4590   14.0328  C     
18   C        29.1596    7.2211   14.8358  C     
19   C        28.7285    6.7535   16.1021  C     
20   C        27.7916    7.4815   16.8589  C     
21   C        27.2681    8.6880   16.3587  C     
22   C        27.6899    9.1688   15.1066  C     
23   C        28.6335    8.4451   14.3534  C     
24   H        30.1229    0.1968   15.7918  H     
25   H        30.2672    0.7316   13.4388  H     
26   H        26.9365    3.3095   13.8377  H     
27   H        26.8361    2.7888   16.1988  H     
28   H        28.4181    1.2304   17.1783  H     
29   H        26.6926    0.2489   10.6089  H     
30   H        27.0195    0.4043   12.2393  H     
31   H        29.7665    4.0054    7.7816  H     
32   H        28.6388    2.8226    7.3714  H     
33   H        30.6495    3.8572   13.4104  H     
34   H        31.2584    4.7058   12.0023  H     
35   H        29.4288    6.2833   11.9922  H     
36   H        28.5093    5.3410   13.1717  H     
37   H        30.7150    5.7716   14.6744  H     
38   H        30.8739    7.1649   13.6137  H     
39   H        29.0923    5.8760   16.4840  H     
40   H        27.4902    7.1338   17.7720  H     
41   H        26.5870    9.2184   16.9061  H     
42   H        27.3131   10.0494   14.7464  H     
43   H        28.9383    8.8212   13.4512  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 2
    21   18   23 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26    1   24 1
    27    2   25 1
    28    4   26 1
    29    5   27 1
    30    6   28 1
    31   11   29 1
    32   11   30 1
    33   12   31 1
    34   12   32 1
    35   15   33 1
    36   15   34 1
    37   16   35 1
    38   16   36 1
    39   17   37 1
    40   17   38 1
    41   19   39 1
    42   20   40 1
    43   21   41 1
    44   22   42 1
    45   23   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0880
  Crash		| -0.5066
  Polar		| 3.0618
  FragIndex	| 1
  FragRMSD	| 1.128