@<TRIPOS>MOLECULE
BindingDB_14005
 55 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.8947  138.2296   -3.3526  C     
2    C        14.2723  137.5404   -1.9112  C     
3    C        15.3061  138.3341   -1.0924  C     
4    N        14.7219  137.6204   -3.2605  N     
5    O        16.5033  138.4080   -4.3987  O     
6    C        13.9931  137.0176   -4.3564  C     
7    C        14.1418  135.5340   -4.3275  C     
8    C        13.0524  134.6751   -4.0484  C     
9    C        13.2499  133.2892   -3.8904  C     
10   C        14.5390  132.7403   -4.0104  C     
11   C        15.6300  133.5820   -4.2984  C     
12   C        15.4209  134.9608   -4.4977  C     
13   O        16.8961  133.0879   -4.4373  O     
14   C        16.4728  138.5764   -2.0787  C     
15   N        17.6483  137.7024   -1.8402  N     
16   C        18.4831  138.0166   -0.6603  C     
17   C        19.6583  137.1162   -0.6129  C     
18   C        21.0159  135.4342   -0.4137  C     
19   C        20.9714  137.5453   -0.7843  C     
20   C        17.6292  132.9248   -3.2809  C     
21   C        17.7352  133.9302   -2.2891  C     
22   C        19.2353  131.5857   -2.0185  C     
23   C        19.3061  132.5870   -1.0328  C     
24   C        18.5485  133.7783   -1.1425  C     
25   C        18.6099  134.8776   -0.1217  C     
26   N        19.7087  135.7821   -0.3835  N     
27   N        21.7921  136.4979   -0.6586  N     
28   C        18.4034  131.7498   -3.1440  C     
29   C        18.3583  130.8167   -4.0497  C     
30   N        18.3084  130.0019   -4.8602  N     
31   C        18.6208  134.3876    1.3527  C     
32   H        14.2329  136.4991   -1.5817  H     
33   H        13.2894  137.9994   -1.8050  H     
34   H        14.8803  139.2927   -0.7777  H     
35   H        15.6033  137.7821   -0.1958  H     
36   H        12.9415  137.3101   -4.2851  H     
37   H        14.3436  137.3785   -5.3267  H     
38   H        12.1139  135.0604   -3.9432  H     
39   H        12.4572  132.6826   -3.6717  H     
40   H        14.6858  131.7371   -3.8933  H     
41   H        16.2234  135.5526   -4.7283  H     
42   H        16.7617  139.6343   -2.0884  H     
43   H        17.3094  136.7446   -1.7530  H     
44   H        18.2478  137.7555   -2.6668  H     
45   H        18.8093  139.0577   -0.7222  H     
46   H        17.9163  137.8942    0.2638  H     
47   H        21.3879  134.4949   -0.2685  H     
48   H        21.2728  138.5034   -0.9674  H     
49   H        17.2175  134.8006   -2.4144  H     
50   H        19.7901  130.7303   -1.8941  H     
51   H        19.9138  132.4279   -0.2267  H     
52   H        17.6710  135.4319   -0.1939  H     
53   H        17.8040  133.6858    1.5277  H     
54   H        18.4889  135.2400    2.0266  H     
55   H        19.5642  133.9023    1.6037  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   14 1
     4    2    3 1
     5    2    4 1
     6    3   14 1
     7    4    6 1
     8    6    7 1
     9    7    8 2
    10    7   12 1
    11    8    9 1
    12    9   10 2
    13   10   11 1
    14   11   12 2
    15   11   13 1
    16   13   20 1
    17   14   15 1
    18   15   16 1
    19   16   17 1
    20   17   19 2
    21   17   26 1
    22   18   26 1
    23   18   27 2
    24   19   27 1
    25   20   21 1
    26   20   28 2
    27   21   24 2
    28   22   23 2
    29   22   28 1
    30   23   24 1
    31   24   25 1
    32   25   26 1
    33   25   31 1
    34   28   29 1
    35   29   30 3
    36    2   32 1
    37    2   33 1
    38    3   34 1
    39    3   35 1
    40    6   36 1
    41    6   37 1
    42    8   38 1
    43    9   39 1
    44   10   40 1
    45   12   41 1
    46   14   42 1
    47   15   43 1
    48   15   44 1
    49   16   45 1
    50   16   46 1
    51   18   47 1
    52   19   48 1
    53   21   49 1
    54   22   50 1
    55   23   51 1
    56   25   52 1
    57   31   53 1
    58   31   54 1
    59   31   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.5944
  Crash		| -1.0027
  Polar		| 0.0026
  FragIndex	| 1
  FragRMSD	| 1.354

@<TRIPOS>MOLECULE
BindingDB_14022
 59 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.6535  133.4653   -5.6582  C     
2    C        16.1447  131.0913   -5.9609  C     
3    C        17.3076  131.0983   -5.1623  C     
4    C        18.0645  132.2819   -4.9998  C     
5    C        16.4844  133.4554   -6.4439  C     
6    C        15.7532  132.2777   -6.6120  C     
7    C        14.9082  133.8689   -8.1186  C     
8    C        14.6129  132.4787   -7.5050  C     
9    C        15.8323  134.5989   -7.1012  C     
10   C        15.7839  136.3884   -5.4228  C     
11   C        13.7999  135.3234   -5.7137  C     
12   C        13.6250  136.2753   -4.5172  C     
13   O        16.9345  136.7455   -5.6327  O     
14   C        14.9329  137.1030   -4.5009  C     
15   N        15.4791  137.3673   -3.1199  N     
16   C        15.9893  136.1652   -2.3667  C     
17   C        15.8639  136.2481   -0.8853  C     
18   C        15.9938  135.8282    1.2489  C     
19   C        15.3257  137.3080   -0.1530  C     
20   N        15.4243  137.0362    1.1523  N     
21   N        16.2509  135.3206    0.0248  N     
22   O        19.1722  132.2543   -4.1841  O     
23   C        16.7769  133.9961   -0.1987  C     
24   C        17.9800  133.9487   -1.0686  C     
25   C        19.0919  134.7717   -0.7944  C     
26   C        18.0221  133.1002   -2.1987  C     
27   C        19.1326  133.0846   -3.0750  C     
28   C        20.2130  134.7570   -1.6370  C     
29   C        20.2422  133.9093   -2.7658  C     
30   C        21.3106  133.8897   -3.4978  C     
31   N        22.2650  133.8770   -4.1418  N     
32   N        15.1765  135.4271   -6.0989  N     
33   C        16.4656  138.5024   -3.1032  C     
34   H        18.1895  134.3271   -5.5464  H     
35   H        15.5995  130.2332   -6.0707  H     
36   H        17.5958  130.2400   -4.6845  H     
37   H        15.4429  133.7259   -9.0668  H     
38   H        13.9944  134.4229   -8.3365  H     
39   H        14.5904  131.7002   -8.2679  H     
40   H        13.6785  132.4655   -6.9411  H     
41   H        16.5624  135.1823   -7.6716  H     
42   H        13.5422  134.3070   -5.4128  H     
43   H        13.1426  135.6424   -6.5268  H     
44   H        12.7519  136.9225   -4.6437  H     
45   H        13.4733  135.7083   -3.5947  H     
46   H        14.6945  138.0634   -4.9718  H     
47   H        14.6694  137.6999   -2.5906  H     
48   H        15.4616  135.2589   -2.6616  H     
49   H        17.0383  136.0053   -2.6222  H     
50   H        16.1836  135.3662    2.1389  H     
51   H        14.9208  138.1685   -0.5278  H     
52   H        17.0491  133.5239    0.7499  H     
53   H        15.9707  133.3944   -0.6271  H     
54   H        19.0799  135.4043    0.0087  H     
55   H        17.2294  132.4849   -2.3937  H     
56   H        21.0002  135.3738   -1.4149  H     
57   H        16.0389  139.3965   -3.5623  H     
58   H        17.3834  138.2472   -3.6380  H     
59   H        16.7440  138.7670   -2.0830  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    2    3 2
     4    2    6 1
     5    3    4 1
     6    4   22 1
     7    5    6 2
     8    5    9 1
     9    6    8 1
    10    7    8 1
    11    7    9 1
    12    9   32 1
    13   10   13 2
    14   10   14 1
    15   10   32 1
    16   11   12 1
    17   11   32 1
    18   12   14 1
    19   14   15 1
    20   15   16 1
    21   15   33 1
    22   16   17 1
    23   17   19 2
    24   17   21 1
    25   18   20 2
    26   18   21 1
    27   19   20 1
    28   21   23 1
    29   22   27 1
    30   23   24 1
    31   24   25 1
    32   24   26 2
    33   25   28 2
    34   26   27 1
    35   27   29 2
    36   28   29 1
    37   29   30 1
    38   30   31 3
    39    1   34 1
    40    2   35 1
    41    3   36 1
    42    7   37 1
    43    7   38 1
    44    8   39 1
    45    8   40 1
    46    9   41 1
    47   11   42 1
    48   11   43 1
    49   12   44 1
    50   12   45 1
    51   14   46 1
    52   15   47 1
    53   16   48 1
    54   16   49 1
    55   18   50 1
    56   19   51 1
    57   23   52 1
    58   23   53 1
    59   25   54 1
    60   26   55 1
    61   28   56 1
    62   33   57 1
    63   33   58 1
    64   33   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8950
  Crash		| -0.6984
  Polar		| 0.3824
  FragIndex	| 1
  FragRMSD	| 1.408

@<TRIPOS>MOLECULE
BindingDB_14023
 59 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.1339  133.7442   -4.7556  C     
2    C        13.3515  133.9599   -4.7969  C     
3    C        13.9818  133.1947   -3.7999  C     
4    C        15.5266  134.5477   -5.7473  C     
5    C        14.1091  134.6429   -5.7774  C     
6    C        13.3880  135.3530   -6.8668  C     
7    C        15.6668  135.7473   -8.0003  C     
8    C        14.2516  136.3108   -7.7247  C     
9    C        16.4122  135.2712   -6.7132  C     
10   C        18.3999  136.2223   -5.5790  C     
11   C        16.5602  137.5480   -5.5794  C     
12   C        17.6376  138.2735   -4.7532  C     
13   N        17.1472  136.3169   -6.0043  N     
14   O        19.1464  135.2903   -5.8485  O     
15   C        18.8580  137.3299   -4.7734  C     
16   N        19.2436  136.9795   -3.3780  N     
17   C        20.5110  136.2420   -3.1888  C     
18   C        20.9649  136.2853   -1.7759  C     
19   C        21.2113  136.0597    0.3752  C     
20   C        22.1912  136.8125   -1.3765  C     
21   N        22.3252  136.6679   -0.0546  N     
22   N        20.3687  135.8166   -0.6512  N     
23   C        19.0652  135.2224   -0.5004  C     
24   C        18.8197  133.9646   -1.2557  C     
25   C        17.2174  132.4959   -2.4078  C     
26   C        18.2873  131.7042   -2.8956  C     
27   C        19.6101  132.0097   -2.5117  C     
28   C        19.8707  133.1188   -1.6879  C     
29   C        17.4912  133.6011   -1.5762  C     
30   C        15.3828  133.0715   -3.7654  C     
31   O        15.9203  132.2520   -2.7915  O     
32   C        18.0722  130.7358   -3.7425  C     
33   N        17.8819  129.8868   -4.4948  N     
34   H        17.1502  133.6436   -4.7565  H     
35   H        12.3291  134.0119   -4.8077  H     
36   H        13.4116  132.7026   -3.1070  H     
37   H        12.9690  134.5873   -7.5238  H     
38   H        12.5611  135.9367   -6.4454  H     
39   H        15.5557  134.8968   -8.6806  H     
40   H        16.2666  136.4995   -8.5230  H     
41   H        13.7455  136.4976   -8.6761  H     
42   H        14.3248  137.2698   -7.2141  H     
43   H        17.1270  134.5294   -7.0873  H     
44   H        15.6677  137.3639   -4.9723  H     
45   H        16.2931  138.1642   -6.4410  H     
46   H        17.8876  139.2365   -5.2094  H     
47   H        17.2722  138.4570   -3.7384  H     
48   H        19.6910  137.8259   -5.2834  H     
49   H        19.3255  137.8594   -2.8597  H     
50   H        18.4870  136.4289   -2.9635  H     
51   H        20.3793  135.2018   -3.4904  H     
52   H        21.2847  136.6771   -3.8286  H     
53   H        21.0355  135.8349    1.3571  H     
54   H        22.8882  137.2436   -1.9850  H     
55   H        18.8533  135.0060    0.5495  H     
56   H        18.3399  135.9801   -0.8105  H     
57   H        20.3982  131.4448   -2.8463  H     
58   H        20.8424  133.3230   -1.4407  H     
59   H        16.7087  134.1770   -1.2528  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   30 2
     3    2    3 2
     4    2    5 1
     5    3   30 1
     6    4    5 2
     7    4    9 1
     8    5    6 1
     9    6    8 1
    10    7    8 1
    11    7    9 1
    12    9   13 1
    13   10   13 1
    14   10   14 2
    15   10   15 1
    16   11   12 1
    17   11   13 1
    18   12   15 1
    19   15   16 1
    20   16   17 1
    21   17   18 1
    22   18   20 2
    23   18   22 1
    24   19   21 2
    25   19   22 1
    26   20   21 1
    27   22   23 1
    28   23   24 1
    29   24   28 1
    30   24   29 2
    31   25   26 2
    32   25   29 1
    33   25   31 1
    34   26   27 1
    35   26   32 1
    36   27   28 2
    37   30   31 1
    38   32   33 3
    39    1   34 1
    40    2   35 1
    41    3   36 1
    42    6   37 1
    43    6   38 1
    44    7   39 1
    45    7   40 1
    46    8   41 1
    47    8   42 1
    48    9   43 1
    49   11   44 1
    50   11   45 1
    51   12   46 1
    52   12   47 1
    53   15   48 1
    54   16   49 1
    55   16   50 1
    56   17   51 1
    57   17   52 1
    58   19   53 1
    59   20   54 1
    60   23   55 1
    61   23   56 1
    62   27   57 1
    63   28   58 1
    64   29   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.4572
  Crash		| -0.4174
  Polar		| 0.0001
  FragIndex	| 1
  FragRMSD	| 1.156