@<TRIPOS>MOLECULE
BindingDB_7478
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.3767   28.8181   28.7454  C     
2    C        25.8972   27.7184   27.2481  C     
3    N        24.7467   27.7586   27.9712  N     
4    N        26.7372   28.7867   27.2991  N     
5    N        26.0840   26.6204   26.4813  N     
6    C        27.1730   26.2716   25.6054  C     
7    C        26.6357   25.2231   24.5677  C     
8    C        27.9599   27.4663   24.9476  C     
9    C        29.1307   27.0222   24.0176  C     
10   C        27.0334   28.4872   24.2395  C     
11   O        25.2088   25.0686   24.5699  O     
12   N        23.2593   28.8219   29.5051  N     
13   C        22.3634   27.8060   29.6732  C     
14   C        21.7958   27.6549   30.9539  C     
15   C        20.8996   26.6030   31.2235  C     
16   C        20.5242   25.6832   30.2141  C     
17   C        21.0266   25.8952   28.8983  C     
18   C        21.9308   26.9476   28.6405  C     
19   Cl       20.5674   24.9643   27.5508  Cl    
20   C        19.6792   24.5882   30.5626  C     
21   O        19.6430   23.4516   29.8318  O     
22   O        19.0405   24.5178   31.7514  O     
23   C        25.2452   29.9238   28.7734  C     
24   C        26.4261   29.8793   28.0394  C     
25   C        26.3013   31.7697   29.0707  C     
26   N        25.1857   31.1006   29.4105  N     
27   N        27.0711   31.0474   28.2303  N     
28   C        29.5154   30.5992   28.1003  C     
29   C        28.3202   31.4817   27.6462  C     
30   C        28.2214   31.5564   26.0997  C     
31   H        25.3682   25.9666   26.5336  H     
32   H        27.8908   25.7481   26.2432  H     
33   H        26.9157   25.4835   23.5404  H     
34   H        27.0725   24.2346   24.7850  H     
35   H        28.4604   28.0059   25.7528  H     
36   H        29.6647   26.1690   24.4408  H     
37   H        29.8464   27.8338   23.8997  H     
38   H        28.7755   26.7545   23.0243  H     
39   H        26.4982   27.9981   23.4274  H     
40   H        27.6169   29.3217   23.8371  H     
41   H        26.2997   28.8954   24.9366  H     
42   H        24.8526   25.7721   23.9768  H     
43   H        23.1265   29.5920   30.0775  H     
44   H        22.0675   28.2783   31.7149  H     
45   H        20.5497   26.5074   32.1826  H     
46   H        22.2674   27.0949   27.6871  H     
47   H        26.5209   32.7073   29.4011  H     
48   H        29.6147   30.6347   29.1839  H     
49   H        30.4479   30.9608   27.6587  H     
50   H        29.3674   29.5575   27.8063  H     
51   H        28.5447   32.4953   27.9873  H     
52   H        28.1002   30.5646   25.6637  H     
53   H        29.1275   32.0049   25.6888  H     
54   H        27.3655   32.1748   25.8064  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1   12 1
     3    1   23 1
     4    2    3 1
     5    2    4 2
     6    2    5 1
     7    4   24 1
     8    5    6 1
     9    6    7 1
    10    6    8 1
    11    7   11 1
    12    8    9 1
    13    8   10 1
    14   12   13 1
    15   13   14 2
    16   13   18 1
    17   14   15 1
    18   15   16 2
    19   16   17 1
    20   16   20 1
    21   17   18 2
    22   17   19 1
    23   20   21 2
    24   20   22 1
    25   23   24 2
    26   23   26 1
    27   24   27 1
    28   25   26 2
    29   25   27 1
    30   27   29 1
    31   28   29 1
    32   29   30 1
    33    5   31 1
    34    6   32 1
    35    7   33 1
    36    7   34 1
    37    8   35 1
    38    9   36 1
    39    9   37 1
    40    9   38 1
    41   10   39 1
    42   10   40 1
    43   10   41 1
    44   11   42 1
    45   12   43 1
    46   14   44 1
    47   15   45 1
    48   18   46 1
    49   25   47 1
    50   28   48 1
    51   28   49 1
    52   28   50 1
    53   29   51 1
    54   30   52 1
    55   30   53 1
    56   30   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9882
  Crash		| -1.1025
  Polar		| 4.5610
  FragIndex	| 1
  FragRMSD	| 0.120

@<TRIPOS>MOLECULE
BindingDB_7533
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        25.9835   27.5899   27.2108  C     
2    N        26.8562   28.6230   27.3239  N     
3    N        24.7475   27.6945   27.7857  N     
4    C        25.2865   29.8300   28.6589  C     
5    C        26.5229   29.7343   28.0276  C     
6    C        26.3796   31.6389   29.0263  C     
7    N        25.2109   31.0168   29.2771  N     
8    N        27.1848   30.8834   28.2506  N     
9    C        24.3590   28.7844   28.5071  C     
10   N        23.1263   28.9206   29.0453  N     
11   N        26.4126   26.5129   26.5159  N     
12   C        21.9506   28.2151   28.6423  C     
13   C        21.4410   27.2588   29.6545  C     
14   C        20.2532   25.5232   31.5583  C     
15   C        20.2171   25.1969   30.1881  C     
16   C        20.8168   26.0530   29.2454  C     
17   C        21.4597   27.5729   31.0365  C     
18   C        20.8836   26.7078   31.9824  C     
19   C        25.7178   25.2739   26.3166  C     
20   C        25.0096   25.3468   24.9347  C     
21   O        24.3582   24.1131   24.6136  O     
22   C        29.5964   30.2859   28.0800  C     
23   C        28.4685   31.2882   27.7177  C     
24   C        28.3859   31.5350   26.1865  C     
25   C        26.6579   24.0219   26.4504  C     
26   C        28.1149   24.2729   26.9075  C     
27   H        26.6027   32.5723   29.3697  H     
28   H        22.9953   29.6157   29.7073  H     
29   H        27.2749   26.5997   26.0796  H     
30   H        21.1791   28.9713   28.4815  H     
31   H        22.1136   27.7196   27.6743  H     
32   H        19.8080   24.9098   32.2427  H     
33   H        19.7377   24.3434   29.8832  H     
34   H        20.7567   25.8026   28.2531  H     
35   H        21.8894   28.4414   31.3596  H     
36   H        20.9015   26.9540   32.9740  H     
37   H        24.9227   25.1697   27.0634  H     
38   H        24.2468   26.1367   24.9436  H     
39   H        25.7323   25.5718   24.1471  H     
40   H        23.4279   24.3502   24.4169  H     
41   H        29.6422   30.1451   29.1596  H     
42   H        30.5635   30.6640   27.7459  H     
43   H        29.4261   29.3152   27.6109  H     
44   H        28.7515   32.2461   28.1652  H     
45   H        28.1920   30.6027   25.6491  H     
46   H        29.3244   31.9600   25.8201  H     
47   H        27.5791   32.2390   25.9627  H     
48   H        26.2158   23.3290   27.1690  H     
49   H        26.7109   23.4813   25.5001  H     
50   H        28.6373   24.9245   26.2046  H     
51   H        28.6577   23.3246   26.9627  H     
52   H        28.1261   24.7314   27.8979  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1   11 1
     4    2    5 2
     5    3    9 1
     6    4    5 1
     7    4    7 1
     8    4    9 2
     9    5    8 1
    10    6    7 2
    11    6    8 1
    12    8   23 1
    13    9   10 1
    14   10   12 1
    15   11   19 1
    16   12   13 1
    17   13   16 2
    18   13   17 1
    19   14   15 2
    20   14   18 1
    21   15   16 1
    22   17   18 2
    23   19   20 1
    24   19   25 1
    25   20   21 1
    26   22   23 1
    27   23   24 1
    28   25   26 1
    29    6   27 1
    30   10   28 1
    31   11   29 1
    32   12   30 1
    33   12   31 1
    34   14   32 1
    35   15   33 1
    36   16   34 1
    37   17   35 1
    38   18   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
    45   22   43 1
    46   23   44 1
    47   24   45 1
    48   24   46 1
    49   24   47 1
    50   25   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   26   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2097
  Crash		| -0.9142
  Polar		| 3.2185
  FragIndex	| 1
  FragRMSD	| 0.613

@<TRIPOS>MOLECULE
BindingDB_27216
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    Cl       20.2529   25.8006   32.2298  Cl    
2    O        24.1366   23.9828   25.2166  O     
3    N        26.4213   26.4610   26.6567  N     
4    N        27.0727   30.9599   28.1992  N     
5    N        26.7969   28.6712   27.3172  N     
6    N        24.8018   27.6261   27.9519  N     
7    N        25.1570   31.0110   29.3367  N     
8    N        23.2078   28.7320   29.3417  N     
9    C        25.7311   25.1945   26.6357  C     
10   C        26.6634   23.9975   26.2348  C     
11   C        24.4394   25.2682   25.7515  C     
12   C        27.1890   24.0775   24.7722  C     
13   C        27.8553   23.8157   27.2189  C     
14   C        28.3338   31.3899   27.6345  C     
15   C        26.4341   29.7816   28.0090  C     
16   C        25.9888   27.5802   27.2883  C     
17   C        25.2272   29.8277   28.7087  C     
18   C        24.3770   28.7138   28.6606  C     
19   C        26.2842   31.6822   29.0269  C     
20   C        29.5082   30.4630   28.0406  C     
21   C        28.2094   31.5310   26.0965  C     
22   C        22.2705   27.7525   29.3637  C     
23   C        21.7696   27.3602   30.6262  C     
24   C        21.8088   27.1072   28.1956  C     
25   C        20.8513   26.2921   30.7197  C     
26   C        20.8899   26.0453   28.2892  C     
27   C        20.4168   25.6383   29.5469  C     
28   H        23.1909   24.0250   24.9485  H     
29   H        27.2965   26.5085   26.2446  H     
30   H        23.0348   29.5073   29.9117  H     
31   H        25.3720   24.9866   27.6615  H     
32   H        26.0813   23.0874   26.3080  H     
33   H        24.5548   25.9830   24.9386  H     
34   H        23.5871   25.5826   26.3628  H     
35   H        26.3650   24.0518   24.0650  H     
36   H        27.8265   23.2249   24.5566  H     
37   H        27.7668   24.9902   24.6016  H     
38   H        28.6073   24.5969   27.0707  H     
39   H        28.3388   22.8528   27.0415  H     
40   H        27.5144   23.8478   28.2593  H     
41   H        28.5721   32.3781   28.0134  H     
42   H        26.5143   32.6124   29.3708  H     
43   H        29.5868   30.3992   29.1262  H     
44   H        30.4501   30.8450   27.6531  H     
45   H        29.3586   29.4554   27.6412  H     
46   H        28.0311   30.5568   25.6319  H     
47   H        29.1181   31.9578   25.6728  H     
48   H        27.3741   32.1883   25.8458  H     
49   H        22.0964   27.8325   31.4741  H     
50   H        22.1226   27.4150   27.2717  H     
51   H        20.5502   25.5845   27.4418  H     
52   H        19.7248   24.8975   29.6193  H     
@<TRIPOS>BOND
     1    1   25 1
     2    2   11 1
     3    9    3 1
     4    3   16 1
     5    4   14 1
     6    4   15 1
     7    4   19 1
     8    5   15 2
     9    5   16 1
    10    6   16 2
    11    6   18 1
    12    7   17 1
    13    7   19 2
    14    8   18 1
    15    8   22 1
    16    9   10 1
    17    9   11 1
    18   10   12 1
    19   10   13 1
    20   14   20 1
    21   14   21 1
    22   15   17 1
    23   17   18 2
    24   22   23 2
    25   22   24 1
    26   23   25 1
    27   24   26 2
    28   25   27 2
    29   26   27 1
    30    2   28 1
    31    3   29 1
    32    8   30 1
    33    9   31 1
    34   10   32 1
    35   11   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   12   37 1
    40   13   38 1
    41   13   39 1
    42   13   40 1
    43   14   41 1
    44   19   42 1
    45   20   43 1
    46   20   44 1
    47   20   45 1
    48   21   46 1
    49   21   47 1
    50   21   48 1
    51   23   49 1
    52   24   50 1
    53   26   51 1
    54   27   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0850
  Crash		| -0.8461
  Polar		| 3.3712
  FragIndex	| 1
  FragRMSD	| 0.218