@<TRIPOS>MOLECULE
BindingDB_14361
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.5802    1.5835  -10.3057  C     
2    N         5.8031    2.0068   -6.8903  N     
3    C         5.2411    3.1173   -6.4821  C     
4    C         2.4074    1.4865   -7.9762  C     
5    C         2.6312    1.6489   -9.3647  C     
6    C         3.5092    1.6378   -6.9736  C     
7    O         1.9690    1.7811  -11.6124  O     
8    C         3.8165    3.1144   -6.6121  C     
9    C         0.2505    1.4111   -9.8371  C     
10   C         4.8881    1.0368   -7.3573  C     
11   O         5.8768    4.0862   -6.0975  O     
12   C         1.0855    1.2437   -7.5425  C     
13   C         0.0239    1.2075   -8.4589  C     
14   C         1.1765    1.3531  -12.7365  C     
15   O        -0.8117    1.4037  -10.7073  O     
16   C        -1.9385    2.2037  -10.3050  C     
17   C         1.8868    1.7244  -14.0469  C     
18   C         0.9395   -0.1658  -12.9018  C     
19   C         0.7219   -0.3905  -14.4172  C     
20   C         1.1084    0.9334  -15.1120  C     
21   H         6.7649    1.8802   -6.9184  H     
22   H         3.5798    1.8358   -9.7004  H     
23   H         3.2174    1.1445   -6.0371  H     
24   H         3.3382    3.3996   -5.6706  H     
25   H         3.5244    3.8212   -7.3939  H     
26   H         5.0212    0.9054   -8.4329  H     
27   H         5.0633    0.0816   -6.8554  H     
28   H         0.8765    1.1186   -6.5484  H     
29   H        -0.9252    1.0515   -8.1121  H     
30   H         0.2195    1.8819  -12.7245  H     
31   H        -2.4789    1.7292   -9.4839  H     
32   H        -2.6179    2.2880  -11.1537  H     
33   H        -1.6387    3.2100  -10.0028  H     
34   H         1.8633    2.8011  -14.2276  H     
35   H         2.9275    1.3887  -14.0206  H     
36   H         1.8175   -0.7210  -12.5574  H     
37   H         0.0696   -0.4917  -12.3288  H     
38   H         1.3524   -1.2099  -14.7737  H     
39   H        -0.3231   -0.6378  -14.6279  H     
40   H         0.2057    1.4831  -15.3972  H     
41   H         1.7151    0.7678  -16.0041  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    7 1
     3    1    9 1
     4    2    3 1
     5    2   10 1
     6    3    8 1
     7    3   11 2
     8    4    5 1
     9    4    6 1
    10    4   12 2
    11    6    8 1
    12    6   10 1
    13    7   14 1
    14    9   13 2
    15    9   15 1
    16   12   13 1
    17   14   17 1
    18   14   18 1
    19   15   16 1
    20   17   20 1
    21   18   19 1
    22   19   20 1
    23    2   21 1
    24    5   22 1
    25    6   23 1
    26    8   24 1
    27    8   25 1
    28   10   26 1
    29   10   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   16   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   17   35 1
    38   18   36 1
    39   18   37 1
    40   19   38 1
    41   19   39 1
    42   20   40 1
    43   20   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6996
  Crash		| -1.0107
  Polar		| 1.9624
  FragIndex	| 1
  FragRMSD	| 0.646

@<TRIPOS>MOLECULE
BindingDB_14771
 41 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.7121    0.0074  -12.7171  C     
2    C         2.6176    1.1563  -13.1982  C     
3    C         1.7532    1.9478  -14.1862  C     
4    C         0.8127    0.9060  -14.8380  C     
5    C         0.9589   -0.3916  -14.0129  C     
6    O         0.7253    0.3511  -11.7239  O     
7    C         1.0741    0.9513  -10.5376  C     
8    C         2.3341    0.7800   -9.9442  C     
9    C         2.6474    1.4253   -8.7207  C     
10   C         1.6702    2.2318   -8.0942  C     
11   C         0.3975    2.3856   -8.6768  C     
12   C         0.0864    1.7362   -9.8981  C     
13   O        -1.1134    1.8051  -10.5662  O     
14   C        -2.2718    2.3848   -9.9595  C     
15   C         3.9127    1.2945   -8.1733  C     
16   C         4.1130    0.3825   -7.0472  C     
17   N         4.8884    1.8553   -8.7893  N     
18   O         6.1165    1.8781   -8.4509  O     
19   C         7.1330    1.4765   -9.2674  C     
20   O         6.8979    0.8955  -10.4842  O     
21   N         8.3871    1.6028   -8.8417  N     
22   H         2.3074   -0.8414  -12.3684  H     
23   H         2.9693    1.7796  -12.3814  H     
24   H         3.4838    0.7383  -13.7300  H     
25   H         1.1685    2.7004  -13.6493  H     
26   H         2.3734    2.4513  -14.9352  H     
27   H        -0.2269    1.2663  -14.8194  H     
28   H         1.0968    0.7369  -15.8853  H     
29   H         1.5454   -1.1177  -14.5820  H     
30   H        -0.0178   -0.8355  -13.8033  H     
31   H         3.0141    0.1550  -10.3729  H     
32   H         1.8838    2.7222   -7.2166  H     
33   H        -0.2947    2.9767   -8.2127  H     
34   H        -2.4946    1.9411   -8.9882  H     
35   H        -3.1260    2.1897  -10.6229  H     
36   H        -2.1594    3.4643   -9.8569  H     
37   H         3.4279    0.6176   -6.2251  H     
38   H         5.1393    0.4010   -6.6666  H     
39   H         3.8929   -0.6322   -7.4024  H     
40   H         9.1233    1.3367   -9.4102  H     
41   H         8.5600    2.0192   -7.9863  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    6 1
     4    2    3 1
     5    3    4 1
     6    4    5 1
     7    6    7 1
     8    7    8 1
     9    7   12 2
    10    8    9 2
    11    9   10 1
    12    9   15 1
    13   10   11 2
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   15   16 1
    18   15   17 2
    19   17   18 1
    20   18   19 1
    21   19   20 2
    22   19   21 am
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    3   26 1
    28    4   27 1
    29    4   28 1
    30    5   29 1
    31    5   30 1
    32    8   31 1
    33   10   32 1
    34   11   33 1
    35   14   34 1
    36   14   35 1
    37   14   36 1
    38   16   37 1
    39   16   38 1
    40   16   39 1
    41   21   40 1
    42   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8027
  Crash		| -0.6284
  Polar		| 1.0818
  FragIndex	| 1
  FragRMSD	| 1.264

@<TRIPOS>MOLECULE
BindingDB_14773
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.9468    0.8380  -10.7153  C     
2    C         2.2299    0.6547  -10.1502  C     
3    C         2.6061    1.1778   -8.8797  C     
4    C         1.5490    1.7646   -8.1389  C     
5    C         0.2395    1.8875   -8.6499  C     
6    C        -0.0737    1.4594   -9.9615  C     
7    O        -1.3036    1.5582  -10.5680  O     
8    C        -2.3621    2.3517  -10.0035  C     
9    O         0.5955    0.3782  -11.9637  O     
10   C         1.6069   -0.0472  -12.9079  C     
11   C         0.9035   -0.4095  -14.2364  C     
12   C         0.8111    0.9121  -15.0279  C     
13   C         1.7850    1.9087  -14.3538  C     
14   C         2.5740    1.0719  -13.3396  C     
15   C         4.6883    2.5770   -8.2956  C     
16   C         4.2321    3.4679   -7.1220  C     
17   C         4.3835    2.7671   -5.7373  C     
18   C         3.8042    1.3205   -5.6907  C     
19   C         4.1937    0.4666   -6.9305  C     
20   C         4.0431    1.1422   -8.3410  C     
21   C         4.8819    0.4197   -9.1887  C     
22   N         5.5674   -0.1802   -9.8921  N     
23   C         3.8117    3.5809   -4.6334  C     
24   O         4.5909    4.4648   -3.9587  O     
25   O         2.4688    3.6775   -4.4742  O     
26   H         2.9085    0.1364  -10.7076  H     
27   H         1.6862    2.1150   -7.1956  H     
28   H        -0.4836    2.2986   -8.0620  H     
29   H        -2.7038    1.9256   -9.0594  H     
30   H        -3.2012    2.3486  -10.6996  H     
31   H        -2.0302    3.3789   -9.8474  H     
32   H         2.1557   -0.9109  -12.5171  H     
33   H         1.5076   -1.1388  -14.7844  H     
34   H        -0.0852   -0.8345  -14.0611  H     
35   H         1.1036    0.7492  -16.0693  H     
36   H        -0.2055    1.3118  -15.0051  H     
37   H         2.4620    2.3675  -15.0749  H     
38   H         1.2224    2.6910  -13.8258  H     
39   H         2.9053    1.6774  -12.4941  H     
40   H         3.4560    0.6331  -13.8202  H     
41   H         4.4798    3.1036   -9.2283  H     
42   H         5.7793    2.5029   -8.2135  H     
43   H         4.8767    4.3581   -7.1194  H     
44   H         3.2297    3.8281   -7.3132  H     
45   H         5.4542    2.6767   -5.5422  H     
46   H         4.1786    0.8196   -4.7936  H     
47   H         2.7214    1.3282   -5.5821  H     
48   H         5.2328    0.1780   -6.7492  H     
49   H         3.6115   -0.4575   -6.9163  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    3   20 1
     7    4    5 2
     8    5    6 1
     9    6    7 1
    10    7    8 1
    11    9   10 1
    12   10   11 1
    13   10   14 1
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   17   23 1
    22   18   19 1
    23   19   20 1
    24   20   21 1
    25   21   22 3
    26   23   24 2
    27   23   25 1
    28    2   26 1
    29    4   27 1
    30    5   28 1
    31    8   29 1
    32    8   30 1
    33    8   31 1
    34   10   32 1
    35   11   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   13   37 1
    40   13   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   16   44 1
    47   17   45 1
    48   18   46 1
    49   18   47 1
    50   19   48 1
    51   19   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.9401
  Crash		| -2.0246
  Polar		| 3.5524
  FragIndex	| 1
  FragRMSD	| 1.186