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


@<TRIPOS>ATOM
1    C        44.9919    1.2140   63.2093  C     
2    N        40.1354    1.7896   60.5336  N     
3    C        40.5139    2.9997   60.2338  C     
4    C        43.7595    1.5223   61.0717  C     
5    C        43.7907    1.4111   62.4866  C     
6    C        42.4678    1.6946   60.3183  C     
7    O        45.0631    1.0942   64.5884  O     
8    C        41.9354    3.1495   60.2141  C     
9    C        46.2056    1.1150   62.4948  C     
10   C        41.2089    0.9358   60.8402  C     
11   O        39.7219    3.9173   60.1034  O     
12   C        44.9798    1.3345   60.3831  C     
13   C        46.1861    1.1345   61.0856  C     
14   C        43.9366    0.5648   65.3383  C     
15   O        47.3797    0.8542   63.1567  O     
16   C        48.3494    1.9204   63.0376  C     
17   C        44.4269    0.0755   66.7151  C     
18   C        42.9115    1.6543   65.7029  C     
19   C        43.4081    2.2929   67.0087  C     
20   C        44.5110    1.3636   67.5556  C     
21   H        39.2092    1.5457   60.6826  H     
22   H        42.9140    1.4281   63.0031  H     
23   H        42.6584    1.3422   59.2983  H     
24   H        42.2599    3.6264   59.2858  H     
25   H        42.2408    3.7536   61.0713  H     
26   H        41.2152    0.8077   61.9277  H     
27   H        41.0904   -0.0334   60.3492  H     
28   H        44.9972    1.3422   59.3633  H     
29   H        47.0587    1.0174   60.5626  H     
30   H        43.4756   -0.2890   64.8187  H     
31   H        48.7119    2.0147   62.0082  H     
32   H        49.1982    1.6684   63.6771  H     
33   H        47.9501    2.8856   63.3796  H     
34   H        43.6902   -0.6028   67.1545  H     
35   H        45.3932   -0.4379   66.6583  H     
36   H        42.8134    2.4122   64.9294  H     
37   H        41.9339    1.1986   65.8599  H     
38   H        43.8209    3.2905   66.8156  H     
39   H        42.5857    2.3941   67.7322  H     
40   H        44.3585    1.1513   68.6290  H     
41   H        45.4932    1.8367   67.4286  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	| 7.1426
  Crash		| -0.8070
  Polar		| 1.8831
  FragIndex	| 1
  FragRMSD	| 1.375

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


@<TRIPOS>ATOM
1    C        44.4430    0.9180   65.1671  C     
2    C        43.0538    0.2676   65.4060  C     
3    C        42.3093    1.2808   66.3122  C     
4    C        43.3953    2.0648   67.0706  C     
5    C        44.7445    1.5424   66.5402  C     
6    O        44.4800    1.9808   64.1768  O     
7    C        44.3995    1.5989   62.8614  C     
8    C        43.1180    1.3890   62.3145  C     
9    C        42.9623    1.0286   60.9581  C     
10   C        44.1054    0.9417   60.1357  C     
11   C        45.3869    1.2101   60.6655  C     
12   C        45.5377    1.5270   62.0343  C     
13   O        46.7439    1.9484   62.5275  O     
14   C        47.6868    0.9234   62.8651  C     
15   C        41.6893    0.7605   60.4580  C     
16   C        40.8297   -0.2085   61.1107  C     
17   N        41.1660    1.4561   59.5160  N     
18   O        41.7236    2.3405   58.7976  O     
19   C        41.1012    3.5137   58.4925  C     
20   O        39.9133    3.8628   59.0637  O     
21   N        41.6789    4.3466   57.6523  N     
22   H        45.1833    0.1490   64.9301  H     
23   H        42.5151    0.0760   64.4766  H     
24   H        43.1970   -0.6667   65.9703  H     
25   H        41.7198    1.9659   65.6824  H     
26   H        41.6217    0.7692   66.9969  H     
27   H        43.2980    3.1314   66.8686  H     
28   H        43.3165    1.9032   68.1498  H     
29   H        45.1280    0.7654   67.2142  H     
30   H        45.4923    2.3387   66.4797  H     
31   H        42.3001    1.5191   62.9277  H     
32   H        44.0243    0.6985   59.1379  H     
33   H        46.1986    1.1897   60.0504  H     
34   H        47.2762    0.2285   63.5994  H     
35   H        48.5640    1.4068   63.2998  H     
36   H        48.0102    0.3649   61.9816  H     
37   H        41.3472   -1.1685   61.1979  H     
38   H        39.9081   -0.3822   60.5486  H     
39   H        40.5600    0.1342   62.1090  H     
40   H        41.2842    5.2165   57.4586  H     
41   H        42.5165    4.0946   57.2231  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	| 5.7556
  Crash		| -1.4531
  Polar		| 1.0649
  FragIndex	| 1
  FragRMSD	| 1.458

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


@<TRIPOS>ATOM
1    C        45.1048    1.3506   63.3689  C     
2    C        43.8420    1.3056   62.7274  C     
3    C        43.6970    1.3096   61.3119  C     
4    C        44.8975    1.1871   60.5604  C     
5    C        46.1551    1.1435   61.1812  C     
6    C        46.2711    1.2603   62.5777  C     
7    O        47.5045    1.1981   63.1738  O     
8    C        48.3595    2.3204   62.8830  C     
9    O        45.2913    1.5163   64.7283  O     
10   C        44.1691    1.4314   65.6323  C     
11   C        43.9183   -0.0301   66.0634  C     
12   C        43.1288    0.0822   67.3786  C     
13   C        43.5693    1.4181   68.0186  C     
14   C        44.4357    2.1504   66.9684  C     
15   C        41.5716    2.7032   61.2791  C     
16   C        40.2160    3.0614   60.6040  C     
17   C        40.3001    3.2026   59.0550  C     
18   C        40.9707    1.9357   58.4576  C     
19   C        42.3464    1.6477   59.1153  C     
20   C        42.3221    1.4552   60.6791  C     
21   C        41.6232    0.2915   60.9651  C     
22   N        41.0433   -0.6725   61.1980  N     
23   C        40.9670    4.4415   58.5727  C     
24   O        41.6920    5.2366   59.3923  O     
25   O        40.8176    4.8384   57.2892  O     
26   H        43.0037    1.3040   63.3149  H     
27   H        44.8909    1.1312   59.5419  H     
28   H        46.9917    1.0492   60.6052  H     
29   H        48.6229    2.3552   61.8226  H     
30   H        49.2807    2.2102   63.4558  H     
31   H        47.8905    3.2683   63.1679  H     
32   H        43.2773    1.8869   65.1714  H     
33   H        43.3583   -0.5961   65.3154  H     
34   H        44.8732   -0.5329   66.2465  H     
35   H        42.0541    0.1057   67.1689  H     
36   H        43.3418   -0.7662   68.0346  H     
37   H        42.6917    2.0221   68.2777  H     
38   H        44.1502    1.2425   68.9289  H     
39   H        45.4933    2.0781   67.2330  H     
40   H        44.1653    3.2072   66.9045  H     
41   H        42.2329    3.5726   61.2134  H     
42   H        41.3537    2.5563   62.3390  H     
43   H        39.4925    2.2777   60.8415  H     
44   H        39.8307    3.9882   61.0333  H     
45   H        39.2740    3.2460   58.6772  H     
46   H        40.3138    1.0711   58.6029  H     
47   H        41.1070    2.0526   57.3808  H     
48   H        42.7608    0.7648   58.6283  H     
49   H        43.0098    2.4794   58.8653  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	| 6.3794
  Crash		| -3.7067
  Polar		| 2.3988
  FragIndex	| 1
  FragRMSD	| 0.888