@<TRIPOS>MOLECULE
BindingDB_2579
 62 69 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.2220   31.0200    7.8635  C     
2    C         0.6630   30.7232    6.6153  C     
3    N        -0.2492   31.5825    7.0032  N     
4    O         1.6380   31.0775    5.9750  O     
5    C         0.3917   29.4883    7.1318  C     
6    C        -0.7473   29.6340    7.9285  C     
7    C         1.0365   28.2320    7.0767  C     
8    C         0.5398   27.1479    7.8270  C     
9    C         2.3755   26.4572    6.8669  C     
10   C         2.1834   27.7751    6.4349  C     
11   C         3.4910   25.7194    6.4185  C     
12   C         4.3965   26.3153    5.5212  C     
13   C         4.1845   27.6301    5.0664  C     
14   C         3.0774   28.3666    5.5203  C     
15   N         1.3758   26.0981    7.7076  N     
16   C        -0.6077   27.2891    8.6436  C     
17   C        -1.2236   28.5472    8.6936  C     
18   C        -2.1914   27.1591   10.1634  C     
19   C        -2.2287   28.4618    9.6430  C     
20   C        -3.0954   26.8487   11.2105  C     
21   C        -3.1368   29.4368   10.1059  C     
22   C        -4.0270   29.1045   11.1401  C     
23   C        -3.9985   27.8150   11.6967  C     
24   N        -1.2219   26.4342    9.5136  N     
25   C         2.0879   24.5883    9.5832  C     
26   C         1.2079   24.8163    8.3230  C     
27   C        -0.9009   25.0079    9.6620  C     
28   C        -0.1312   24.6146   10.9792  C     
29   O        -0.1698   24.4909    8.5292  O     
30   C         1.4098   24.8941   10.9539  C     
31   N         1.9035   26.1233   11.6340  N     
32   C         1.0721   27.3154   11.8527  C     
33   O        -0.7555   25.2292   12.1244  O     
34   C        -0.7043   24.5380   13.3817  C     
35   C        -2.1880   24.1291    9.5119  C     
36   H        -1.1862   31.5056    8.8409  H     
37   H        -2.2203   31.0849    7.4248  H     
38   H        -0.2306   32.5200    6.7572  H     
39   H         3.6530   24.7621    6.7369  H     
40   H         5.2094   25.7885    5.1915  H     
41   H         4.8389   28.0491    4.4016  H     
42   H         2.9386   29.2996    5.1507  H     
43   H        -3.1028   25.9386   11.6604  H     
44   H        -3.1596   30.3757    9.7108  H     
45   H        -4.6887   29.8019   11.4905  H     
46   H        -4.6409   27.5778   12.4567  H     
47   H         2.3706   23.5297    9.5806  H     
48   H         3.0195   25.1522    9.4934  H     
49   H         1.5101   24.0751    7.5765  H     
50   H        -0.2341   23.5248   11.0696  H     
51   H         1.8309   24.1347   11.6223  H     
52   H         2.2048   25.8294   12.5630  H     
53   H         2.7438   26.4313   11.1401  H     
54   H         1.6871   28.0559   12.3620  H     
55   H         0.2170   27.1069   12.4931  H     
56   H         0.7403   27.7495   10.9191  H     
57   H        -1.2427   23.5901   13.3190  H     
58   H        -1.1916   25.1608   14.1328  H     
59   H         0.3222   24.3526   13.6991  H     
60   H        -2.8489   24.2095   10.3647  H     
61   H        -1.9362   23.0687    9.4166  H     
62   H        -2.7427   24.4145    8.6193  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    6 1
     3    2    3 1
     4    2    4 2
     5    2    5 1
     6    5    6 2
     7    5    7 1
     8    6   17 1
     9    7    8 2
    10    7   10 1
    11    8   15 1
    12    8   16 1
    13    9   10 2
    14    9   11 1
    15    9   15 1
    16   10   14 1
    17   11   12 2
    18   12   13 1
    19   13   14 2
    20   26   15 1
    21   16   17 2
    22   16   24 1
    23   17   19 1
    24   18   19 2
    25   18   20 1
    26   18   24 1
    27   19   21 1
    28   20   23 2
    29   21   22 2
    30   22   23 1
    31   27   24 1
    32   25   26 1
    33   25   30 1
    34   26   29 1
    35   27   28 1
    36   27   29 1
    37   27   35 1
    38   28   30 1
    39   28   33 1
    40   30   31 1
    41   31   32 1
    42   33   34 1
    43    1   36 1
    44    1   37 1
    45    3   38 1
    46   11   39 1
    47   12   40 1
    48   13   41 1
    49   14   42 1
    50   20   43 1
    51   21   44 1
    52   22   45 1
    53   23   46 1
    54   25   47 1
    55   25   48 1
    56   26   49 1
    57   28   50 1
    58   30   51 1
    59   31   52 1
    60   31   53 1
    61   32   54 1
    62   32   55 1
    63   32   56 1
    64   34   57 1
    65   34   58 1
    66   34   59 1
    67   35   60 1
    68   35   61 1
    69   35   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.8132
  Crash		| -1.5614
  Polar		| 3.5355
  FragIndex	| 1
  FragRMSD	| 1.327

@<TRIPOS>MOLECULE
BindingDB_17054
 63 70 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.7038   30.6965    6.6715  C     
2    C        -1.3096   30.9947    7.7058  C     
3    N        -0.2652   31.5459    6.9213  N     
4    O         1.7173   31.0324    6.0832  O     
5    O        -1.4390   31.7014    8.9351  O     
6    C         0.4198   29.4882    7.2384  C     
7    C        -0.8021   29.6332    7.9070  C     
8    C        -0.6235   27.3617    8.8199  C     
9    C        -1.3069   28.5772    8.7007  C     
10   C         1.0762   28.2357    7.2517  C     
11   C         0.5203   27.1735    7.9953  C     
12   C        -2.2686   27.3210   10.3086  C     
13   C        -2.4103   28.4866    9.5304  C     
14   C        -3.4819   29.3888    9.6806  C     
15   C        -3.0384   27.3109   11.5316  C     
16   C        -4.1690   28.1551   11.6369  C     
17   C        -4.4192   29.1605   10.6930  C     
18   C         2.2275   27.7392    6.6330  C     
19   C         2.2959   26.3813    6.9694  C     
20   C         3.2111   28.3018    5.7885  C     
21   C         4.2593   27.4966    5.3019  C     
22   C         4.3203   26.1310    5.6385  C     
23   C         3.3343   25.5655    6.4683  C     
24   N         1.2491   26.0614    7.7680  N     
25   N        -1.2332   26.5687    9.7606  N     
26   C         1.9249   24.2310    9.2845  C     
27   O        -0.4790   24.6205    8.5837  O     
28   C        -0.9239   25.1149    9.8758  C     
29   C        -2.2609   24.3275   10.0493  C     
30   C         0.9168   24.7427    8.2077  C     
31   C         0.1153   24.6163   10.9784  C     
32   C         1.1705   23.5891   10.4611  C     
33   O         0.7556   25.7775   11.5837  O     
34   C        -0.0639   26.3729   12.6080  C     
35   N         2.0975   22.9460   11.4440  N     
36   C         1.6887   22.7121   12.8405  C     
37   H        -2.2497   30.9886    7.1503  H     
38   H        -0.2547   32.4661    6.6148  H     
39   H        -2.0282   32.4576    8.7311  H     
40   H        -3.6066   30.1840    9.0569  H     
41   H        -2.8106   26.9164   12.4662  H     
42   H        -4.7742   28.0979   12.4569  H     
43   H        -5.2171   29.7910   10.8088  H     
44   H         3.1890   29.2766    5.5124  H     
45   H         4.9737   27.9025    4.6930  H     
46   H         5.0791   25.5491    5.2758  H     
47   H         3.3805   24.5723    6.6987  H     
48   H         2.6001   23.4953    8.8401  H     
49   H         2.5419   25.0523    9.6666  H     
50   H        -2.7005   24.5299   11.0261  H     
51   H        -2.0987   23.2508    9.9660  H     
52   H        -2.9826   24.6150    9.2859  H     
53   H         0.9931   24.0886    7.3354  H     
54   H        -0.4071   24.0310   11.7491  H     
55   H         0.6117   22.7443   10.0415  H     
56   H        -0.0764   27.4703   12.6077  H     
57   H         0.2186   26.0150   13.5968  H     
58   H        -1.0732   26.0392   12.3992  H     
59   H         2.3443   22.0277   11.0669  H     
60   H         2.9555   23.4990   11.4840  H     
61   H         0.8422   22.0244   12.8811  H     
62   H         1.4420   23.6569   13.3260  H     
63   H         2.5227   22.2599   13.3800  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 2
     3    1    6 1
     4    2    3 1
     5    2    5 1
     6    2    7 1
     7    6    7 2
     8    6   10 1
     9    7    9 1
    10    8    9 2
    11    8   11 1
    12    8   25 1
    13    9   13 1
    14   10   11 2
    15   10   18 1
    16   11   24 1
    17   12   13 2
    18   12   15 1
    19   12   25 1
    20   13   14 1
    21   14   17 2
    22   15   16 2
    23   16   17 1
    24   18   19 2
    25   18   20 1
    26   19   23 1
    27   19   24 1
    28   20   21 2
    29   21   22 1
    30   22   23 2
    31   24   30 1
    32   25   28 1
    33   26   30 1
    34   26   32 1
    35   27   28 1
    36   27   30 1
    37   28   29 1
    38   28   31 1
    39   31   32 1
    40   31   33 1
    41   32   35 1
    42   33   34 1
    43   35   36 1
    44    2   37 1
    45    3   38 1
    46    5   39 1
    47   14   40 1
    48   15   41 1
    49   16   42 1
    50   17   43 1
    51   20   44 1
    52   21   45 1
    53   22   46 1
    54   23   47 1
    55   26   48 1
    56   26   49 1
    57   29   50 1
    58   29   51 1
    59   29   52 1
    60   30   53 1
    61   31   54 1
    62   32   55 1
    63   34   56 1
    64   34   57 1
    65   34   58 1
    66   35   59 1
    67   35   60 1
    68   36   61 1
    69   36   62 1
    70   36   63 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.6176
  Crash		| -1.7021
  Polar		| 3.9175
  FragIndex	| 1
  FragRMSD	| 0.358

@<TRIPOS>MOLECULE
BindingDB_17140
 45 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.8876   31.2315    7.9058  C     
2    C         0.8146   30.7542    6.6682  C     
3    N        -0.0131   31.6979    7.0492  N     
4    O         1.7182   30.9538    5.8763  O     
5    O        -1.7540   31.9323    8.3976  O     
6    C        -0.6385   29.9011    8.1064  C     
7    C         0.4725   29.5910    7.3012  C     
8    C         0.9998   28.2758    7.2727  C     
9    C         0.3848   27.2855    8.0546  C     
10   C         2.0620   27.6384    6.6176  C     
11   C         2.0346   26.2928    7.0179  C     
12   C         3.0055   25.3848    6.5455  C     
13   C         3.9993   25.8350    5.6561  C     
14   C         4.0258   27.1822    5.2480  C     
15   C         3.0611   28.0890    5.7275  C     
16   C        -0.7256   27.5975    8.8683  C     
17   C        -1.2481   28.8997    8.9030  C     
18   N        -1.4290   26.7816    9.6843  N     
19   N         1.0007   26.0945    7.8795  N     
20   C        -1.1265   25.3896    9.9140  C     
21   C         0.0826   25.1899   10.8585  C     
22   C         1.2143   24.7096    9.9355  C     
23   C         0.6284   24.8530    8.5169  C     
24   O        -0.7913   24.7290    8.6850  O     
25   C        -2.3242   28.8512    9.7985  C     
26   C        -2.4067   27.5287   10.2651  C     
27   C        -3.3919   27.1637   11.2079  C     
28   C        -3.2359   29.8231   10.2623  C     
29   C        -4.2240   29.4589   11.1971  C     
30   C        -4.2999   28.1353   11.6704  C     
31   H         0.0200   32.6155    6.7416  H     
32   H         3.0032   24.4089    6.8444  H     
33   H         4.7065   25.1838    5.3099  H     
34   H         4.7493   27.5044    4.6014  H     
35   H         3.1088   29.0558    5.4213  H     
36   H        -1.9984   24.8717   10.3194  H     
37   H         0.3587   26.1188   11.3661  H     
38   H        -0.1375   24.4330   11.6173  H     
39   H         2.1247   25.3008   10.0672  H     
40   H         1.4447   23.6608   10.1408  H     
41   H         0.9444   24.0102    7.8996  H     
42   H        -3.4568   26.2072   11.5594  H     
43   H        -3.1998   30.7857    9.9405  H     
44   H        -4.8877   30.1580   11.5349  H     
45   H        -5.0177   27.8782   12.3520  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 2
     3    1    6 1
     4    2    3 1
     5    2    4 2
     6    2    7 1
     7    6    7 1
     8    6   17 2
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    9   16 2
    13    9   19 1
    14   10   11 2
    15   10   15 1
    16   11   12 1
    17   11   19 1
    18   12   13 2
    19   13   14 1
    20   14   15 2
    21   16   17 1
    22   16   18 1
    23   17   25 1
    24   18   20 1
    25   18   26 1
    26   19   23 1
    27   20   21 1
    28   20   24 1
    29   21   22 1
    30   22   23 1
    31   23   24 1
    32   25   26 2
    33   25   28 1
    34   26   27 1
    35   27   30 2
    36   28   29 2
    37   29   30 1
    38    3   31 1
    39   12   32 1
    40   13   33 1
    41   14   34 1
    42   15   35 1
    43   20   36 1
    44   21   37 1
    45   21   38 1
    46   22   39 1
    47   22   40 1
    48   23   41 1
    49   27   42 1
    50   28   43 1
    51   29   44 1
    52   30   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1524
  Crash		| -0.3653
  Polar		| 2.1682
  FragIndex	| 1
  FragRMSD	| 0.246