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


@<TRIPOS>ATOM
1    C        27.3226    1.9981   10.6211  C     
2    C        28.1210    3.2857    8.8002  C     
3    N        27.3913    2.2494    9.2883  N     
4    N        28.7608    4.1092    9.6600  N     
5    N        26.5483    0.9580   10.9933  N     
6    N        28.2165    3.4930    7.4734  N     
7    C        28.0369    2.8066   11.5373  C     
8    C        28.0788    2.4696   12.9094  C     
9    C        28.2829    1.8939   15.6724  C     
10   C        29.2307    1.3731   14.7699  C     
11   C        29.1432    1.6728   13.4011  C     
12   C        27.1161    2.9684   13.8145  C     
13   C        27.2052    2.6611   15.1880  C     
14   Cl       28.4041    1.5662   17.3269  Cl    
15   C        28.7475    3.9208   11.0115  C     
16   C        29.4646    4.8872   11.8900  C     
17   C        30.5717    5.7490   11.2318  C     
18   H        26.4180    0.7417   11.9277  H     
19   H        26.0501    0.4591   10.3243  H     
20   H        28.7995    4.1966    7.1307  H     
21   H        27.7399    2.9090    6.8521  H     
22   H        30.0089    0.8090   15.1177  H     
23   H        29.8553    1.3091   12.7688  H     
24   H        26.3399    3.5523   13.4744  H     
25   H        26.5030    3.0492   15.8302  H     
26   H        28.7360    5.5758   12.3226  H     
27   H        29.9522    4.3360   12.7101  H     
28   H        31.3941    5.1166   10.9021  H     
29   H        30.9676    6.4465   11.9688  H     
30   H        30.2010    6.3288   10.3792  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	| 5.3224
  Crash		| -0.6113
  Polar		| 2.7188
  FragIndex	| 1
  FragRMSD	| 0.727

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


@<TRIPOS>ATOM
1    C        27.1275    2.0415   15.0716  C     
2    C        27.0381    2.3557   13.7051  C     
3    C        28.1992    2.5697   12.9313  C     
4    C        29.4588    2.4615   13.5672  C     
5    C        29.5548    2.1588   14.9357  C     
6    C        28.3883    1.9426   15.6913  C     
7    C        28.1135    2.8704   11.5429  C     
8    C        27.3593    2.0598   10.6536  C     
9    C        28.1060    3.3229    8.7942  C     
10   C        28.7906    3.9833   10.9711  C     
11   N        26.5982    1.0243   11.0495  N     
12   N        28.1871    3.5290    7.4722  N     
13   N        27.3912    2.3015    9.3162  N     
14   N        28.7694    4.1519    9.6239  N     
15   Cl       28.4935    1.5871   17.3445  Cl    
16   C        29.5140    5.0055   11.7501  C     
17   H        26.2753    1.8936   15.6162  H     
18   H        26.1172    2.4446   13.2778  H     
19   H        30.3217    2.5985   13.0345  H     
20   H        30.4732    2.0886   15.3822  H     
21   H        26.1072    0.5124   10.3912  H     
22   H        26.5187    0.7931   11.9880  H     
23   H        28.7518    4.2418    7.1287  H     
24   H        27.7084    2.9527    6.8586  H     
25   H        28.8626    5.4067   12.5302  H     
26   H        29.8210    5.8395   11.1082  H     
27   H        30.4086    4.5732   12.2067  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	| 4.6055
  Crash		| -0.9829
  Polar		| 2.5911
  FragIndex	| 1
  FragRMSD	| 1.029

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


@<TRIPOS>ATOM
1    C        29.2116    1.3157   14.8009  C     
2    C        29.1086    1.5944   13.4269  C     
3    C        28.0580    2.4120   12.9469  C     
4    C        27.1051    2.9266   13.8580  C     
5    C        27.2226    2.6398   15.2332  C     
6    C        28.2754    1.8388   15.7086  C     
7    C        28.0298    2.7800   11.5801  C     
8    C        27.2908    2.0202   10.6381  C     
9    C        28.1091    3.3666    8.8671  C     
10   C        28.7593    3.8999   11.0940  C     
11   N        26.5056    0.9825   10.9907  N     
12   N        28.2213    3.6083    7.5564  N     
13   N        27.3679    2.3262    9.3149  N     
14   N        28.7629    4.1411    9.7581  N     
15   Cl       28.4344    1.5484   17.3666  Cl    
16   C        29.5530    4.8413   11.9362  C     
17   C        30.9955    5.1326   11.4253  C     
18   C        31.7898    5.9854   12.4492  C     
19   C        31.7904    3.8425   11.0701  C     
20   H        29.9833    0.7306   15.1362  H     
21   H        29.8122    1.2221   12.7858  H     
22   H        26.3476    3.5302   13.5310  H     
23   H        26.5367    3.0306   15.8871  H     
24   H        26.0190    0.4914   10.3063  H     
25   H        26.3828    0.7430   11.9199  H     
26   H        28.8262    4.3053    7.2417  H     
27   H        27.7628    3.0425    6.9122  H     
28   H        28.9965    5.7855   11.9467  H     
29   H        29.6098    4.5005   12.9711  H     
30   H        30.9200    5.7322   10.5135  H     
31   H        31.2422    6.8979   12.6929  H     
32   H        32.7590    6.2794   12.0342  H     
33   H        31.9608    5.4232   13.3718  H     
34   H        31.8052    3.1580   11.9198  H     
35   H        32.8176    4.0858   10.7930  H     
36   H        31.3336    3.3291   10.2193  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	| 6.3441
  Crash		| -0.8789
  Polar		| 2.7676
  FragIndex	| 1
  FragRMSD	| 1.020

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


@<TRIPOS>ATOM
1    C        29.3011    1.2380   14.8806  C     
2    C        29.2537    1.4730   13.4950  C     
3    C        28.2102    2.2460   12.9337  C     
4    C        27.1684    2.7044   13.7708  C     
5    C        27.2104    2.4590   15.1561  C     
6    C        28.2898    1.7491   15.7157  C     
7    C        28.2325    2.5955   11.5583  C     
8    C        27.3048    2.0168   10.6524  C     
9    C        28.2354    3.2336    8.8504  C     
10   C        29.1777    3.5213   11.0252  C     
11   N        26.3895    1.1006   11.0184  N     
12   N        28.2498    3.5394    7.5460  N     
13   N        27.3356    2.3515    9.3376  N     
14   N        29.1299    3.7945    9.6948  N     
15   Cl       28.4007    1.5572   17.3918  Cl    
16   C        30.2431    4.2276   11.8012  C     
17   C        30.1670    5.7813   11.7787  C     
18   C        29.2582    6.4306   12.8673  C     
19   C        29.8531    6.5460   14.2964  C     
20   C        29.5834    5.3340   15.2274  C     
21   C        29.4734    5.6555   16.7472  C     
22   C        30.7870    6.0837   17.4587  C     
23   C        30.9195    7.6020   17.7505  C     
24   C        32.2751    7.9702   18.3898  C     
25   H        30.0856    0.7135   15.2772  H     
26   H        30.0077    1.1125   12.9042  H     
27   H        26.4008    3.2634   13.3869  H     
28   H        26.4740    2.8326   15.7583  H     
29   H        25.8172    0.6986   10.3492  H     
30   H        26.3207    0.8056   11.9394  H     
31   H        28.9130    4.1606    7.1981  H     
32   H        27.6061    3.1321    6.9452  H     
33   H        30.2556    3.9171   12.8422  H     
34   H        31.2079    3.9274   11.3833  H     
35   H        31.1875    6.1737   11.8725  H     
36   H        29.8000    6.0837   10.7929  H     
37   H        29.0419    7.4518   12.5437  H     
38   H        28.3019    5.9105   12.9236  H     
39   H        30.9221    6.7086   14.1946  H     
40   H        29.4289    7.4411   14.7609  H     
41   H        28.6319    4.9042   14.9145  H     
42   H        30.3522    4.5734   15.0790  H     
43   H        28.6974    6.4031   16.9206  H     
44   H        29.1388    4.7398   17.2443  H     
45   H        30.8360    5.5528   18.4140  H     
46   H        31.6412    5.7565   16.8610  H     
47   H        30.8371    8.1698   16.8246  H     
48   H        30.1149    7.9177   18.4198  H     
49   H        32.4127    7.4427   19.3351  H     
50   H        32.3132    9.0453   18.5764  H     
51   H        33.0923    7.7111   17.7159  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	| 6.4071
  Crash		| -0.5692
  Polar		| 2.7228
  FragIndex	| 1
  FragRMSD	| 0.903

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


@<TRIPOS>ATOM
1    C        27.3871    2.8140   15.2336  C     
2    C        27.3755    3.1306   13.8620  C     
3    C        28.1522    2.3837   12.9506  C     
4    C        28.9208    1.3078   13.4361  C     
5    C        28.9179    0.9864   14.8118  C     
6    C        28.1476    1.7344   15.7263  C     
7    C        28.1614    2.7194   11.5710  C     
8    C        27.2937    2.0551   10.6661  C     
9    C        28.2035    3.2666    8.8464  C     
10   C        29.0461    3.6944   11.0354  C     
11   N        26.4246    1.0992   11.0406  N     
12   N        28.2668    3.5214    7.5313  N     
13   N        27.3436    2.3455    9.3385  N     
14   N        29.0216    3.9171    9.6999  N     
15   C        30.0490    4.4852   11.8046  C     
16   C        29.9324    6.0109   11.5644  C     
17   C        28.1272    1.4188   17.1719  C     
18   H        26.8249    3.3783   15.8758  H     
19   H        26.8091    3.9177   13.5344  H     
20   H        29.5007    0.7513   12.7993  H     
21   H        29.4877    0.2029   15.1358  H     
22   H        25.8892    0.6549   10.3636  H     
23   H        26.3498    0.8199   11.9677  H     
24   H        28.9166    4.1663    7.1851  H     
25   H        27.6974    3.0420    6.9083  H     
26   H        29.9652    4.3302   12.8808  H     
27   H        31.0462    4.1503   11.5062  H     
28   H        30.1561    6.2591   10.5224  H     
29   H        30.6410    6.5484   12.2033  H     
30   H        28.9233    6.3501   11.8007  H     
31   H        28.5443    2.2576   17.7278  H     
32   H        28.7099    0.5261   17.4099  H     
33   H        27.1000    1.2555   17.5054  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	| 6.2378
  Crash		| -0.3475
  Polar		| 2.8122
  FragIndex	| 1
  FragRMSD	| 0.931

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


@<TRIPOS>ATOM
1    C        28.7083    1.0033   14.7386  C     
2    C        28.8509    1.3594   13.3856  C     
3    C        28.1266    2.4521   12.8547  C     
4    C        27.2964    3.2099   13.7110  C     
5    C        27.1781    2.8721   15.0658  C     
6    C        27.8474    1.7379   15.5806  C     
7    C        28.1855    2.7497   11.4773  C     
8    C        27.3362    2.0667   10.5717  C     
9    C        28.2303    3.2870    8.7544  C     
10   C        29.0729    3.7223   10.9412  C     
11   N        26.4640    1.1137   10.9492  N     
12   N        28.2774    3.5381    7.4389  N     
13   N        27.3931    2.3508    9.2467  N     
14   N        29.0443    3.9531    9.6017  N     
15   C        30.0707    4.4940   11.7289  C     
16   C        29.9392    6.0218   11.5289  C     
17   O        27.6614    1.3303   16.8728  O     
18   C        26.2755    1.1369   17.2141  C     
19   H        29.2056    0.1872   15.1064  H     
20   H        29.4565    0.7950   12.7842  H     
21   H        26.7577    3.9983   13.3479  H     
22   H        26.5770    3.4307   15.6717  H     
23   H        25.9195    0.6683   10.2799  H     
24   H        26.3792    0.8531   11.8797  H     
25   H        28.9191    4.1806    7.0888  H     
26   H        27.6949    3.0613    6.8294  H     
27   H        29.9824    4.2538   12.7909  H     
28   H        31.0840    4.1976   11.4261  H     
29   H        30.0204    6.2772   10.4703  H     
30   H        30.7429    6.5311   12.0739  H     
31   H        28.9750    6.3723   11.9117  H     
32   H        25.7534    2.0984   17.2328  H     
33   H        26.2284    0.6874   18.2076  H     
34   H        25.7699    0.4701   16.5119  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	| 5.2220
  Crash		| -1.2267
  Polar		| 2.8195
  FragIndex	| 1
  FragRMSD	| 0.943

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


@<TRIPOS>ATOM
1    C        27.4975    2.8290   15.1021  C     
2    C        27.3971    3.1274   13.7318  C     
3    C        28.1738    2.4250   12.7859  C     
4    C        29.0320    1.3966   13.2362  C     
5    C        29.1252    1.0937   14.6045  C     
6    C        28.3671    1.8146   15.5408  C     
7    C        28.1221    2.7519   11.4071  C     
8    C        27.2330    2.0641   10.5405  C     
9    C        28.1152    3.2103    8.6598  C     
10   C        29.0132    3.6943   10.8207  C     
11   N        26.3751    1.1186   10.9596  N     
12   N        28.1762    3.4327    7.3367  N     
13   N        27.2588    2.3097    9.2021  N     
14   N        28.9601    3.8782    9.4729  N     
15   C        30.0663    4.4635   11.5434  C     
16   C        29.8839    5.9987   11.4475  C     
17   Br       28.5380    1.4445   17.3523  Br    
18   H        26.9478    3.3565   15.7810  H     
19   H        26.7598    3.8716   13.4290  H     
20   H        29.6032    0.8675   12.5715  H     
21   H        29.7572    0.3559   14.9205  H     
22   H        25.8376    0.6409   10.3146  H     
23   H        26.3113    0.8726   11.8954  H     
24   H        28.8407    4.0555    6.9811  H     
25   H        27.5857    2.9528    6.7302  H     
26   H        30.1018    4.2076   12.6041  H     
27   H        31.0381    4.1978   11.1202  H     
28   H        30.0226    6.3304   10.4155  H     
29   H        30.6250    6.4980   12.0725  H     
30   H        28.8893    6.2852   11.7836  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	| 5.2065
  Crash		| -0.6332
  Polar		| 2.5558
  FragIndex	| 1
  FragRMSD	| 0.623

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


@<TRIPOS>ATOM
1    C        29.3725    1.2040   14.1206  C     
2    C        29.2089    1.6047   12.7927  C     
3    C        28.3361    2.6633   12.4665  C     
4    C        27.6388    3.3284   13.4947  C     
5    C        27.8323    2.9422   14.8280  C     
6    C        28.6917    1.8601   15.1862  C     
7    C        28.1501    3.0154   11.1185  C     
8    C        27.3663    2.1821   10.2861  C     
9    C        28.0096    3.4363    8.3950  C     
10   C        28.7967    4.1352   10.5296  C     
11   N        26.6136    1.1627   10.7546  N     
12   N        28.0142    3.6136    7.0657  N     
13   N        27.3322    2.4028    8.9493  N     
14   N        28.6889    4.2958    9.1846  N     
15   C        29.5983    5.1562   11.2577  C     
16   C        30.9232    4.5989   11.8346  C     
17   C        28.8758    1.4714   16.6397  C     
18   C        29.4582    0.0281   16.8486  C     
19   C        29.8766    2.4859   17.2846  C     
20   C        27.5057    1.5257   17.4077  C     
21   H        30.0152    0.4319   14.2867  H     
22   H        29.7434    1.1223   12.0582  H     
23   H        26.9977    4.0980   13.2838  H     
24   H        27.3339    3.4789   15.5467  H     
25   H        26.0723    0.6411   10.1396  H     
26   H        26.5724    0.9567   11.7094  H     
27   H        28.5715    4.3145    6.6817  H     
28   H        27.5125    3.0176    6.4868  H     
29   H        29.8421    5.9795   10.5827  H     
30   H        28.9999    5.5816   12.0658  H     
31   H        30.7343    3.8242   12.5850  H     
32   H        31.4895    5.4121   12.2994  H     
33   H        31.5298    4.1747   11.0289  H     
34   H        28.8462   -0.7040   16.3213  H     
35   H        29.4585   -0.2582   17.9009  H     
36   H        30.4819   -0.0469   16.4623  H     
37   H        30.8398    2.4511   16.7656  H     
38   H        30.0480    2.2481   18.3380  H     
39   H        29.4985    3.5077   17.2292  H     
40   H        27.1236    2.5427   17.4956  H     
41   H        27.6183    1.1319   18.4203  H     
42   H        26.7520    0.9275   16.8912  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	| 3.7706
  Crash		| -3.3242
  Polar		| 1.8921
  FragIndex	| 1
  FragRMSD	| 1.193

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


@<TRIPOS>ATOM
1    C        28.8547    1.1274   14.7649  C     
2    C        28.7921    1.4223   13.3867  C     
3    C        27.9750    2.4704   12.9136  C     
4    C        27.2000    3.2134   13.8281  C     
5    C        27.2696    2.9281   15.2048  C     
6    C        28.0957    1.8930   15.6804  C     
7    C        27.9809    2.7956   11.5320  C     
8    C        27.2755    1.9976   10.5975  C     
9    C        28.1227    3.2699    8.7913  C     
10   C        28.7395    3.8843   11.0166  C     
11   N        26.4856    0.9683   10.9667  N     
12   N        28.2501    3.4934    7.4682  N     
13   N        27.3673    2.2523    9.2652  N     
14   N        28.7768    4.0667    9.6674  N     
15   C        29.4606    4.8413   11.9027  C     
16   C        30.5499    5.7274   11.2499  C     
17   Cl       29.8572   -0.1496   15.2619  Cl    
18   Cl       28.1605    1.6209   17.3555  Cl    
19   H        29.3551    0.8816   12.7331  H     
20   H        26.6051    3.9781   13.5086  H     
21   H        26.7115    3.4885   15.8584  H     
22   H        26.0222    0.4394   10.2950  H     
23   H        26.3511    0.7467   11.8997  H     
24   H        28.8496    4.1971    7.1541  H     
25   H        27.7939    2.9207    6.8297  H     
26   H        28.7101    5.5004   12.3556  H     
27   H        29.9512    4.2853   12.7136  H     
28   H        31.3643    5.0932   10.8976  H     
29   H        30.9529    6.4230   11.9917  H     
30   H        30.1419    6.2994   10.4101  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	| 5.2563
  Crash		| -0.7375
  Polar		| 2.7920
  FragIndex	| 1
  FragRMSD	| 0.767

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


@<TRIPOS>ATOM
1    C        27.5548    3.2056   15.3124  C     
2    C        27.5710    3.5285   13.9408  C     
3    C        27.8443    2.5393   12.9684  C     
4    C        28.0902    1.2110   13.4066  C     
5    C        28.0705    0.8931   14.7766  C     
6    C        27.8014    1.8856   15.7344  C     
7    C        27.9059    2.8502   11.5789  C     
8    C        27.2250    2.0517   10.6218  C     
9    C        28.1453    3.2979    8.8317  C     
10   C        28.7071    3.9138   11.0716  C     
11   N        26.4253    1.0209   10.9627  N     
12   N        28.3037    3.5052    7.5139  N     
13   N        27.3642    2.2946    9.2953  N     
14   N        28.7892    4.0835    9.7220  N     
15   C        29.4800    4.8459   11.9406  C     
16   C        30.6032    5.6589   11.2547  C     
17   Cl       27.2171    4.3970   16.4684  Cl    
18   H        27.3601    4.4870   13.6439  H     
19   H        28.2900    0.4733   12.7265  H     
20   H        28.2507   -0.0665   15.0815  H     
21   H        27.7729    1.6392   16.7304  H     
22   H        25.9799    0.5049   10.2728  H     
23   H        26.2906    0.7780   11.8940  H     
24   H        28.9078    4.2042    7.2089  H     
25   H        27.8457    2.9432    6.8634  H     
26   H        28.7884    5.5605   12.3919  H     
27   H        29.9414    4.2718   12.7450  H     
28   H        31.3799    4.9820   10.8874  H     
29   H        31.0646    6.3426   11.9740  H     
30   H        30.2012    6.2460   10.4254  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	| 5.4451
  Crash		| -0.6627
  Polar		| 2.8534
  FragIndex	| 1
  FragRMSD	| 0.957

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


@<TRIPOS>ATOM
1    C        27.4127    2.8247   15.3145  C     
2    C        27.3387    3.1688   13.9490  C     
3    C        28.0802    2.4438   12.9869  C     
4    C        28.9068    1.3785   13.4167  C     
5    C        28.9681    1.0264   14.7784  C     
6    C        28.2212    1.7501   15.7260  C     
7    C        28.0536    2.8003   11.6109  C     
8    C        27.2895    2.0533   10.6794  C     
9    C        28.1590    3.3425    8.8908  C     
10   C        28.8626    3.8529   11.1024  C     
11   N        26.4841    1.0418   11.0388  N     
12   N        28.2521    3.5957    7.5787  N     
13   N        27.3612    2.3493    9.3600  N     
14   N        28.8742    4.0766    9.7630  N     
15   C        29.7418    4.7016   11.9297  C     
16   Cl       26.5398    3.7115   16.4618  Cl    
17   H        26.7483    3.9517   13.6526  H     
18   H        29.4657    0.8496   12.7410  H     
19   H        29.5629    0.2540   15.0779  H     
20   H        28.2739    1.4885   16.7117  H     
21   H        25.9860    0.5532   10.3661  H     
22   H        26.3964    0.7908   11.9702  H     
23   H        28.8665    4.2854    7.2666  H     
24   H        27.7344    3.0860    6.9317  H     
25   H        29.1426    5.2959   12.6248  H     
26   H        30.3394    5.3766   11.3083  H     
27   H        30.4308    4.0715   12.4928  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	| 4.7402
  Crash		| -0.3632
  Polar		| 2.7977
  FragIndex	| 1
  FragRMSD	| 0.972

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


@<TRIPOS>ATOM
1    C        27.1026    2.4125   15.1599  C     
2    C        27.0764    2.7967   13.8067  C     
3    C        28.1230    2.4287   12.9343  C     
4    C        29.2083    1.6818   13.4481  C     
5    C        29.2366    1.3029   14.8047  C     
6    C        28.1856    1.6685   15.6636  C     
7    C        28.0906    2.7896   11.5641  C     
8    C        27.3499    2.0086   10.6388  C     
9    C        28.1180    3.3272    8.8344  C     
10   C        28.7870    3.9216   11.0488  C     
11   N        26.5640    0.9707   10.9971  N     
12   N        28.2159    3.5556    7.5110  N     
13   N        27.3958    2.2890    9.3114  N     
14   N        28.7543    4.1418    9.7033  N     
15   C        29.4561    4.9518   11.8941  C     
16   C        30.6239    5.7156   11.2261  C     
17   H        26.3444    2.6829   15.7898  H     
18   H        26.2897    3.3517   13.4626  H     
19   H        29.9797    1.4028   12.8420  H     
20   H        30.0242    0.7640   15.1715  H     
21   H        28.2052    1.3882   16.6500  H     
22   H        26.0642    0.4810   10.3201  H     
23   H        26.4361    0.7344   11.9299  H     
24   H        28.8047    4.2598    7.1823  H     
25   H        27.7802    2.9593    6.8762  H     
26   H        28.6975    5.6869   12.1816  H     
27   H        29.8498    4.5196   12.8189  H     
28   H        31.3855    5.0127   10.8759  H     
29   H        31.0873    6.3984   11.9393  H     
30   H        30.2630    6.3046   10.3788  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	| 5.3360
  Crash		| -0.6252
  Polar		| 2.7524
  FragIndex	| 1
  FragRMSD	| 0.735

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


@<TRIPOS>ATOM
1    C        29.2499    1.2279   14.7538  C     
2    C        29.2159    1.5502   13.3841  C     
3    C        28.1836    2.3712   12.8707  C     
4    C        27.1908    2.8634   13.7502  C     
5    C        27.2365    2.5472   15.1179  C     
6    C        28.2588    1.7231   15.6189  C     
7    C        28.1392    2.7003   11.4949  C     
8    C        27.2779    2.0118   10.6044  C     
9    C        28.0841    3.2839    8.7692  C     
10   C        28.9547    3.7253   10.9419  C     
11   N        26.4462    1.0298   11.0039  N     
12   N        28.1263    3.5587    7.4565  N     
13   N        27.2867    2.3138    9.2807  N     
14   N        28.8860    3.9741    9.6083  N     
15   C        29.9010    4.5371   11.7366  C     
16   H        29.9947    0.6326   15.1199  H     
17   H        29.9438    1.1826   12.7659  H     
18   H        26.4387    3.4613   13.3955  H     
19   H        26.5261    2.9185   15.7510  H     
20   H        28.2868    1.4971   16.6131  H     
21   H        25.9065    0.5657   10.3504  H     
22   H        26.3770    0.7693   11.9362  H     
23   H        28.7555    4.2292    7.1254  H     
24   H        27.5684    3.0688    6.8252  H     
25   H        29.3612    5.0676   12.5209  H     
26   H        30.4164    5.2701   11.1126  H     
27   H        30.6523    3.8917   12.1937  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	| 4.2876
  Crash		| -0.3317
  Polar		| 2.5552
  FragIndex	| 1
  FragRMSD	| 0.645

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


@<TRIPOS>ATOM
1    C        27.0359    2.0530   15.1244  C     
2    C        27.0459    2.5223   13.7936  C     
3    C        28.1800    2.3486   12.9734  C     
4    C        29.3112    1.6976   13.5200  C     
5    C        29.3167    1.2533   14.8578  C     
6    C        28.1878    1.4515   15.6635  C     
7    C        28.1596    2.7412   11.6050  C     
8    C        27.3072    2.0747   10.6863  C     
9    C        28.2057    3.3200    8.8843  C     
10   C        29.0286    3.7389   11.0802  C     
11   N        26.4564    1.0860   11.0354  N     
12   N        28.2706    3.5656    7.5669  N     
13   N        27.3700    2.3711    9.3644  N     
14   N        29.0080    3.9839    9.7477  N     
15   C        30.0198    4.5326   11.8617  C     
16   C        29.4147    5.7357   12.6314  C     
17   C        28.4178    5.3303   13.7543  C     
18   C        28.0543    6.5021   14.7122  C     
19   C        26.8601    6.1521   15.6456  C     
20   C        27.2931    5.5564   17.0136  C     
21   H        26.2035    2.1679   15.6990  H     
22   H        26.2081    2.9724   13.4201  H     
23   H        30.1423    1.5336   12.9482  H     
24   H        30.1411    0.7860   15.2389  H     
25   H        28.1766    1.1185   16.6301  H     
26   H        25.9336    0.6495   10.3481  H     
27   H        26.3641    0.8105   11.9634  H     
28   H        28.9121    4.2063    7.2322  H     
29   H        27.7234    3.0526    6.9488  H     
30   H        30.5894    3.9054   12.5585  H     
31   H        30.7641    4.9385   11.1677  H     
32   H        30.2503    6.2941   13.0821  H     
33   H        28.9105    6.4095   11.9240  H     
34   H        27.4838    4.9830   13.2908  H     
35   H        28.8480    4.5077   14.3368  H     
36   H        28.9271    6.7721   15.3200  H     
37   H        27.7884    7.3819   14.1068  H     
38   H        26.2908    7.0744   15.8323  H     
39   H        26.1821    5.4525   15.1367  H     
40   H        27.9077    4.6583   16.8826  H     
41   H        26.4176    5.2966   17.6098  H     
42   H        27.8770    6.3084   17.5592  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	| 6.3491
  Crash		| -0.7175
  Polar		| 2.8456
  FragIndex	| 1
  FragRMSD	| 0.971

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


@<TRIPOS>ATOM
1    C        29.1620    0.8717   15.0348  C     
2    C        29.1866    1.1495   13.6559  C     
3    C        28.2195    1.9975   13.0655  C     
4    C        27.2009    2.5398   13.8807  C     
5    C        27.1574    2.2521   15.2579  C     
6    C        28.1411    1.4260   15.8377  C     
7    C        28.3074    2.3673   11.6953  C     
8    C        27.2944    1.9929   10.7730  C     
9    C        28.3988    3.1390    9.0247  C     
10   C        29.3865    3.1552   11.1995  C     
11   N        26.2509    1.2121   11.1084  N     
12   N        28.4589    3.5047    7.7368  N     
13   N        27.3715    2.3863    9.4765  N     
14   N        29.3785    3.4993    9.8847  N     
15   C        30.5571    3.5508   12.0383  C     
16   C        31.6094    4.5262   11.4402  C     
17   C        31.2803    6.0405   11.5573  C     
18   C        30.6548    6.4421   12.8510  C     
19   C        31.3123    6.2051   14.0834  C     
20   C        30.7069    6.5612   15.3025  C     
21   C        29.4366    7.1668   15.3061  C     
22   C        28.7735    7.4189   14.0917  C     
23   C        29.3799    7.0549   12.8755  C     
24   H        29.8691    0.2691   15.4545  H     
25   H        29.9405    0.7396   13.0894  H     
26   H        26.4958    3.1544   13.4767  H     
27   H        26.4148    2.6487   15.8381  H     
28   H        28.1172    1.2227   16.8405  H     
29   H        25.6077    0.9425   10.4360  H     
30   H        26.1634    0.8713   12.0109  H     
31   H        29.2055    4.0423    7.4185  H     
32   H        27.7651    3.2261    7.1180  H     
33   H        30.1975    3.9822   12.9744  H     
34   H        31.0890    2.6297   12.2969  H     
35   H        32.5604    4.3474   11.9465  H     
36   H        31.7726    4.2731   10.3916  H     
37   H        32.2128    6.6024   11.4453  H     
38   H        30.6434    6.3154   10.7117  H     
39   H        32.2395    5.7682   14.1028  H     
40   H        31.1912    6.3821   16.1865  H     
41   H        28.9950    7.4238   16.1917  H     
42   H        27.8480    7.8532   14.0925  H     
43   H        28.8839    7.2340   12.0022  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	| 6.1754
  Crash		| -1.1028
  Polar		| 2.7774
  FragIndex	| 1
  FragRMSD	| 1.151