@<TRIPOS>MOLECULE
BindingDB_13530
 70 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.4319    1.7069   10.8799  C     
2    O         0.2803    0.8176   10.4068  O     
3    C        -0.6911    2.8631   10.1419  C     
4    C        -1.3319    3.9878   10.7318  C     
5    C        -0.2930    2.9850    8.7865  C     
6    C        -1.5820    5.1559    9.9924  C     
7    C        -0.5576    4.1540    8.0373  C     
8    C        -1.2034    5.2587    8.6396  C     
9    N        -1.0782    1.4650   12.0242  N     
10   C        -1.4598    6.5184    7.8705  C     
11   N        -2.6414    6.4671    6.9433  N     
12   N        -4.8126    8.3487    7.6481  N     
13   C        -3.5517    8.8460    7.0145  C     
14   C        -3.9248    6.0043    7.5624  C     
15   C        -4.6058    7.0928    8.4289  C     
16   C        -2.8625    7.7383    6.1749  C     
17   C        -5.4997    9.4031    8.4510  C     
18   C         0.3980   -0.9410   14.4717  C     
19   C        -0.7517   -1.7567   14.7142  C     
20   C        -1.9669   -1.4609   14.0591  C     
21   C        -2.0713   -0.3788   13.1684  C     
22   C        -0.9422    0.4071   12.8744  C     
23   C         0.2783    0.1230   13.5316  C     
24   C        -0.7073   -2.9238   15.6490  C     
25   N         1.5360   -1.2154   15.1918  N     
26   N         3.6488   -1.1648   16.1100  N     
27   N         3.2636    0.2060   14.2694  N     
28   C         2.7970   -0.7159   15.1578  C     
29   C         5.4213    0.1962   15.2680  C     
30   C         4.9377   -0.7426   16.1941  C     
31   C         4.5355    0.6937   14.2779  C     
32   N         4.8503    2.5804   11.0924  N     
33   C         5.4992    3.7132   11.4663  C     
34   C         4.5438    1.5885   11.9744  C     
35   C         4.9027    1.6984   13.3409  C     
36   C         5.8867    3.8908   12.7996  C     
37   C         5.5899    2.8724   13.7403  C     
38   H        -1.6231    3.9709   11.7114  H     
39   H         0.1939    2.2194    8.3216  H     
40   H        -2.0599    5.9347   10.4584  H     
41   H        -0.2666    4.1944    7.0601  H     
42   H        -1.7804    2.0924   12.2523  H     
43   H        -1.5718    7.3759    8.5451  H     
44   H        -0.5489    6.7101    7.3011  H     
45   H        -2.4052    5.7745    6.2301  H     
46   H        -5.4538    8.1127    6.8861  H     
47   H        -3.7929    9.6797    6.3435  H     
48   H        -2.8552    9.2128    7.7734  H     
49   H        -4.6098    5.7189    6.7573  H     
50   H        -3.7763    5.1073    8.1691  H     
51   H        -3.9966    7.2893    9.3188  H     
52   H        -5.5738    6.7076    8.7646  H     
53   H        -1.9178    8.1148    5.7682  H     
54   H        -3.5004    7.5152    5.3177  H     
55   H        -4.8892    9.7037    9.3121  H     
56   H        -6.4610    9.0323    8.8135  H     
57   H        -5.6957   10.2842    7.8347  H     
58   H        -2.8041   -2.0279   14.2288  H     
59   H        -2.9699   -0.1827   12.7180  H     
60   H         1.0610    0.7368   13.3300  H     
61   H         0.0589   -3.6354   15.3362  H     
62   H        -1.6585   -3.4595   15.6944  H     
63   H        -0.4805   -2.5720   16.6601  H     
64   H         1.4096   -1.8880   15.8859  H     
65   H         6.3959    0.4910   15.3107  H     
66   H         5.5433   -1.1214   16.9245  H     
67   H         5.7107    4.4268   10.7620  H     
68   H         4.0594    0.7594   11.6256  H     
69   H         6.3686    4.7449   13.0966  H     
70   H         5.8441    3.0290   14.7206  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    9 am
     4    3    4 2
     5    3    5 1
     6    4    6 1
     7    5    7 2
     8    6    8 2
     9    7    8 1
    10    8   10 1
    11    9   22 1
    12   10   11 1
    13   11   14 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   12   17 1
    18   13   16 1
    19   14   15 1
    20   18   19 1
    21   18   23 2
    22   18   25 1
    23   19   20 2
    24   19   24 1
    25   20   21 1
    26   21   22 2
    27   22   23 1
    28   25   28 1
    29   26   28 2
    30   26   30 1
    31   27   28 1
    32   27   31 2
    33   29   30 2
    34   29   31 1
    35   31   35 1
    36   32   33 2
    37   32   34 1
    38   33   36 1
    39   34   35 2
    40   35   37 1
    41   36   37 2
    42    4   38 1
    43    5   39 1
    44    6   40 1
    45    7   41 1
    46    9   42 1
    47   10   43 1
    48   10   44 1
    49   11   45 1
    50   12   46 1
    51   13   47 1
    52   13   48 1
    53   14   49 1
    54   14   50 1
    55   15   51 1
    56   15   52 1
    57   16   53 1
    58   16   54 1
    59   17   55 1
    60   17   56 1
    61   17   57 1
    62   20   58 1
    63   21   59 1
    64   23   60 1
    65   24   61 1
    66   24   62 1
    67   24   63 1
    68   25   64 1
    69   29   65 1
    70   30   66 1
    71   33   67 1
    72   34   68 1
    73   36   69 1
    74   37   70 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9079
  Crash		| -0.6001
  Polar		| 2.8883
  FragIndex	| 1
  FragRMSD	| 0.873

@<TRIPOS>MOLECULE
BindingDB_50237710
 61 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.4216   -1.5022   14.7127  C     
2    C        -0.9218   -1.5382   14.2732  C     
3    C        -1.3363   -0.5844   13.3083  C     
4    C        -0.4374    0.3513   12.7650  C     
5    C         0.8942    0.3587   13.2429  C     
6    C         1.3549   -0.5688   14.2111  C     
7    C        -1.8377   -2.5851   14.8099  C     
8    F        -3.1220   -2.5336   14.3218  F     
9    F        -1.3453   -3.8347   14.5124  F     
10   F        -1.9278   -2.4823   16.1776  F     
11   N         2.6688   -0.5402   14.6523  N     
12   C         3.1317   -0.7703   15.9004  C     
13   C         4.5026   -0.5211   15.9133  C     
14   N         4.8632   -0.1848   14.6678  N     
15   C         3.7520   -0.2086   13.9147  C     
16   C         5.4093   -0.5113   17.0754  C     
17   N        -0.9183    1.2540   11.8441  N     
18   C        -0.2964    1.8264   10.8166  C     
19   C        -0.9040    2.8169   10.0189  C     
20   O         0.8388    1.4494   10.5358  O     
21   C        -2.1095    3.4594   10.4099  C     
22   C        -2.7100    4.4878    9.6447  C     
23   C        -2.1270    4.8528    8.4041  C     
24   C        -0.9265    4.2316    7.9975  C     
25   C        -0.3280    3.2399    8.7961  C     
26   C        -2.7637    5.8742    7.5311  C     
27   N        -3.8738    5.0920   10.0569  N     
28   C        -4.1883    5.5133   11.3044  C     
29   N        -3.3187    5.4435   12.3472  N     
30   C        -3.6379    5.8940   13.5844  C     
31   C        -4.9043    6.4540   13.8156  C     
32   C        -5.8242    6.5398   12.7393  C     
33   N        -5.4092    6.0683   11.5258  N     
34   C        -7.1284    7.1191   12.8663  C     
35   C        -7.7563    7.7532   11.7651  C     
36   C        -9.0194    8.3619   11.8956  C     
37   C        -9.6659    8.3220   13.1409  C     
38   N        -9.0737    7.6968   14.1868  N     
39   C        -7.8545    7.1041   14.0840  C     
40   H         0.7378   -2.1883   15.4046  H     
41   H        -2.3028   -0.5855   12.9738  H     
42   H         1.5334    1.0887   12.9131  H     
43   H         2.5690   -1.0053   16.7203  H     
44   H         3.7500    0.0188   12.9198  H     
45   H         5.0346    0.1798   17.8333  H     
46   H         6.4091   -0.1842   16.7790  H     
47   H         5.4830   -1.5095   17.5093  H     
48   H        -1.8636    1.4474   11.9304  H     
49   H        -2.5780    3.1702   11.2678  H     
50   H        -0.4741    4.4957    7.1183  H     
51   H         0.5401    2.8204    8.4504  H     
52   H        -3.7365    5.5045    7.1979  H     
53   H        -2.1655    6.1026    6.6446  H     
54   H        -2.9083    6.8029    8.0879  H     
55   H        -4.5130    5.3186    9.3625  H     
56   H        -2.9510    5.8368   14.3386  H     
57   H        -5.1266    6.8147   14.7425  H     
58   H        -7.2904    7.8037   10.8549  H     
59   H        -9.4577    8.8312   11.1004  H     
60   H       -10.5826    8.7621   13.2674  H     
61   H        -7.4842    6.6470   14.9174  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    7 1
     5    3    4 2
     6    4    5 1
     7    4   17 1
     8    5    6 2
     9    6   11 1
    10    7    8 1
    11    7    9 1
    12    7   10 1
    13   11   12 1
    14   11   15 1
    15   12   13 2
    16   13   14 1
    17   13   16 1
    18   14   15 2
    19   17   18 am
    20   18   19 1
    21   18   20 2
    22   19   21 2
    23   19   25 1
    24   21   22 1
    25   22   23 2
    26   22   27 1
    27   23   24 1
    28   23   26 1
    29   24   25 2
    30   27   28 1
    31   28   29 2
    32   28   33 1
    33   29   30 1
    34   30   31 2
    35   31   32 1
    36   32   33 2
    37   32   34 1
    38   34   35 2
    39   34   39 1
    40   35   36 1
    41   36   37 2
    42   37   38 1
    43   38   39 2
    44    1   40 1
    45    3   41 1
    46    5   42 1
    47   12   43 1
    48   15   44 1
    49   16   45 1
    50   16   46 1
    51   16   47 1
    52   17   48 1
    53   21   49 1
    54   24   50 1
    55   25   51 1
    56   26   52 1
    57   26   53 1
    58   26   54 1
    59   27   55 1
    60   30   56 1
    61   31   57 1
    62   35   58 1
    63   36   59 1
    64   37   60 1
    65   39   61 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7365
  Crash		| -2.1590
  Polar		| 1.0939
  FragIndex	| 1
  FragRMSD	| 0.866

@<TRIPOS>MOLECULE
BindingDB_50355495
 68 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.8295    2.6098   13.4577  C     
2    C         6.2055    3.6193   12.5539  C     
3    C         5.5760    3.6839   11.3037  C     
4    N         4.6106    2.7854   10.9944  N     
5    C         4.2134    1.8114   11.8491  C     
6    C         4.8186    1.6792   13.1152  C     
7    C         4.3720    0.6973   14.0353  C     
8    C         5.1504    0.0668   15.0152  C     
9    S         4.0964   -0.9444   15.9140  S     
10   C         2.6817   -0.5372   15.0326  C     
11   N         3.0635    0.3275   14.0730  N     
12   N         1.4438   -1.0195   15.2930  N     
13   C         0.2960   -0.7981   14.5682  C     
14   C         0.0821    0.4006   13.8377  C     
15   C        -1.0146    0.5442   12.9708  C     
16   C        -1.9660   -0.4868   12.8844  C     
17   C        -1.8250   -1.6399   13.6738  C     
18   C        -0.7075   -1.8044   14.5262  C     
19   C        -0.6003   -3.0393   15.3475  C     
20   N        -1.1260    1.6731   12.2210  N     
21   C        -0.7646    1.7954   10.9409  C     
22   C        -0.9533    2.9980   10.2456  C     
23   O        -0.2142    0.8477   10.3800  O     
24   C        -0.4923    3.1538    8.9098  C     
25   C        -0.7649    4.3209    8.1712  C     
26   C        -1.4911    5.3852    8.7501  C     
27   C        -1.9086    5.2632   10.0961  C     
28   C        -1.6594    4.0850   10.8217  C     
29   C        -1.8248    6.6056    7.9652  C     
30   N        -3.0035    6.4416    7.0469  N     
31   C        -4.1941    5.7166    7.6092  C     
32   C        -5.0282    6.5930    8.5815  C     
33   N        -5.4338    7.9064    7.9829  N     
34   C        -4.2764    8.6296    7.3687  C     
35   C        -3.4387    7.7330    6.4133  C     
36   C        -6.6218    7.8153    7.0852  C     
37   H         6.2798    2.5769   14.3771  H     
38   H         6.9345    4.2930   12.8038  H     
39   H         5.8328    4.4056   10.6298  H     
40   H         3.4672    1.1811   11.5521  H     
41   H         6.1543    0.1748   15.1745  H     
42   H         1.3877   -1.6680   16.0127  H     
43   H         0.7383    1.1797   13.9160  H     
44   H        -2.7732   -0.3916   12.2612  H     
45   H        -2.5406   -2.3696   13.6028  H     
46   H         0.3070   -3.5817   15.0812  H     
47   H        -1.4456   -3.7110   15.2044  H     
48   H        -0.5630   -2.7746   16.4070  H     
49   H        -1.4231    2.4717   12.6843  H     
50   H         0.0409    2.4076    8.4478  H     
51   H        -0.4432    4.3805    7.1984  H     
52   H        -2.4356    6.0191   10.5333  H     
53   H        -2.0339    4.0256   11.7730  H     
54   H        -1.9789    7.4463    8.6466  H     
55   H        -0.9460    6.8653    7.3671  H     
56   H        -2.6670    5.8695    6.2694  H     
57   H        -4.8326    5.4104    6.7753  H     
58   H        -3.9079    4.7967    8.1312  H     
59   H        -5.9028    6.0303    8.9160  H     
60   H        -4.4295    6.7895    9.4759  H     
61   H        -5.7402    8.4854    8.7696  H     
62   H        -4.6138    9.5170    6.8214  H     
63   H        -3.6299    8.9946    8.1696  H     
64   H        -2.5790    8.2976    6.0434  H     
65   H        -4.0431    7.4973    5.5353  H     
66   H        -6.9265    8.8151    6.7596  H     
67   H        -7.4650    7.3825    7.6207  H     
68   H        -6.4227    7.2049    6.2015  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    4    5 2
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7   11 1
    10    8    9 1
    11    9   10 1
    12   10   11 2
    13   10   12 1
    14   12   13 1
    15   13   14 1
    16   13   18 2
    17   14   15 2
    18   15   16 1
    19   15   20 1
    20   16   17 2
    21   17   18 1
    22   18   19 1
    23   20   21 am
    24   21   22 1
    25   21   23 2
    26   22   24 1
    27   22   28 2
    28   24   25 2
    29   25   26 1
    30   26   27 2
    31   26   29 1
    32   27   28 1
    33   29   30 1
    34   30   31 1
    35   30   35 1
    36   31   32 1
    37   32   33 1
    38   33   34 1
    39   33   36 1
    40   34   35 1
    41    1   37 1
    42    2   38 1
    43    3   39 1
    44    5   40 1
    45    8   41 1
    46   12   42 1
    47   14   43 1
    48   16   44 1
    49   17   45 1
    50   19   46 1
    51   19   47 1
    52   19   48 1
    53   20   49 1
    54   24   50 1
    55   25   51 1
    56   27   52 1
    57   28   53 1
    58   29   54 1
    59   29   55 1
    60   30   56 1
    61   31   57 1
    62   31   58 1
    63   32   59 1
    64   32   60 1
    65   33   61 1
    66   34   62 1
    67   34   63 1
    68   35   64 1
    69   35   65 1
    70   36   66 1
    71   36   67 1
    72   36   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.9381
  Crash		| -0.9428
  Polar		| 2.7095
  FragIndex	| 1
  FragRMSD	| 1.011