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


@<TRIPOS>ATOM
1    C         1.0049    0.8915  -10.5144  C     
2    N         5.9112    1.8311   -7.7190  N     
3    C         5.4409    2.9370   -7.1989  C     
4    C         2.3260    1.5616   -8.5378  C     
5    C         2.2010    0.8646   -9.7633  C     
6    C         3.5850    1.5948   -7.7196  C     
7    O         0.9264    0.1748  -11.6841  O     
8    C         4.0153    3.0264   -7.2888  C     
9    C        -0.1406    1.5440  -10.0059  C     
10   C         4.9120    1.0145   -8.2946  C     
11   O         6.1466    3.8461   -6.7876  O     
12   C         1.1732    2.2185   -8.0462  C     
13   C        -0.0335    2.2165   -8.7647  C     
14   C         1.6281    0.7233  -12.8294  C     
15   O        -1.2915    1.4466  -10.7633  O     
16   C        -2.5518    1.9481  -10.2861  C     
17   C         1.8583   -0.4183  -13.8404  C     
18   C         0.7929    1.7691  -13.6134  C     
19   C         0.3221    1.0952  -14.9226  C     
20   C         0.6173   -0.4001  -14.7442  C     
21   H         6.8620    1.6570   -7.8222  H     
22   H         2.9743    0.3046  -10.1192  H     
23   H         3.3671    1.0273   -6.8043  H     
24   H         3.5841    3.2927   -6.3179  H     
25   H         3.7467    3.7856   -8.0321  H     
26   H         4.9964    1.1211   -9.3779  H     
27   H         5.0548   -0.0320   -8.0107  H     
28   H         1.2012    2.7097   -7.1485  H     
29   H        -0.8343    2.7048   -8.3628  H     
30   H         2.6030    1.1411  -12.5506  H     
31   H        -2.8257    1.4789   -9.3385  H     
32   H        -3.3217    1.7080  -11.0208  H     
33   H        -2.5158    3.0338  -10.1693  H     
34   H         2.7519   -0.2156  -14.4393  H     
35   H         1.9833   -1.3872  -13.3496  H     
36   H        -0.0680    2.0980  -13.0305  H     
37   H         1.4005    2.6499  -13.8424  H     
38   H        -0.7419    1.2624  -15.1096  H     
39   H         0.8919    1.4827  -15.7732  H     
40   H         0.8074   -0.8935  -15.7015  H     
41   H        -0.2241   -0.8913  -14.2442  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	| 7.1358
  Crash		| -0.3510
  Polar		| 1.7292
  FragIndex	| 1
  FragRMSD	| 0.592

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


@<TRIPOS>ATOM
1    C         1.7083    0.7142  -12.9760  C     
2    C         1.0187    1.7724  -13.8670  C     
3    C         0.3742    1.0166  -15.0546  C     
4    C         0.6959   -0.4718  -14.8338  C     
5    C         1.9381   -0.4697  -13.9316  C     
6    O         0.8775    0.2625  -11.8793  O     
7    C         1.0342    0.9287  -10.6911  C     
8    C         2.3033    0.9038  -10.0645  C     
9    C         2.5228    1.5708   -8.8426  C     
10   C         1.4322    2.2071   -8.2077  C     
11   C         0.1590    2.1927   -8.7993  C     
12   C        -0.0661    1.5458  -10.0505  C     
13   O        -1.2785    1.4763  -10.7123  O     
14   C        -2.4767    2.0185  -10.1264  C     
15   C         3.7697    1.4832   -8.2546  C     
16   C         3.9961    0.4467   -7.2600  C     
17   N         4.6684    2.3442   -8.6396  N     
18   O         5.8969    2.2512   -8.3326  O     
19   C         6.5216    3.1615   -7.5193  C     
20   O         5.8222    4.1163   -6.8453  O     
21   N         7.8301    3.0262   -7.2811  N     
22   H         2.6791    1.0696  -12.6248  H     
23   H         0.2608    2.3416  -13.3200  H     
24   H         1.7661    2.4738  -14.2492  H     
25   H        -0.7066    1.1652  -15.0897  H     
26   H         0.8010    1.3551  -16.0058  H     
27   H        -0.1370   -0.9602  -14.3140  H     
28   H         0.8951   -0.9933  -15.7746  H     
29   H         2.8348   -0.2884  -14.5364  H     
30   H         2.0557   -1.4115  -13.3960  H     
31   H         3.0658    0.3986  -10.5429  H     
32   H         1.5571    2.6656   -7.2957  H     
33   H        -0.6218    2.6309   -8.3057  H     
34   H        -2.5925    1.6362   -9.1052  H     
35   H        -3.3305    1.7084  -10.7133  H     
36   H        -2.4231    3.1068  -10.1179  H     
37   H         3.3898    0.6750   -6.3780  H     
38   H         5.0427    0.3867   -6.9477  H     
39   H         3.7002   -0.5292   -7.6527  H     
40   H         8.2744    3.6327   -6.6536  H     
41   H         8.3552    2.3394   -7.7424  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	| 6.9069
  Crash		| -0.4226
  Polar		| 2.1590
  FragIndex	| 1
  FragRMSD	| 0.653

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


@<TRIPOS>ATOM
1    C         1.1429    1.0278  -10.5972  C     
2    C         2.3652    0.9921   -9.9050  C     
3    C         2.5114    1.4804   -8.5744  C     
4    C         1.3671    2.1226   -8.0173  C     
5    C         0.1430    2.1853   -8.7123  C     
6    C        -0.0037    1.5918   -9.9919  C     
7    O        -1.1615    1.5887  -10.7488  O     
8    C        -2.3838    2.0497  -10.1715  C     
9    O         1.0599    0.4417  -11.8335  O     
10   C         0.7839    1.3415  -12.9309  C     
11   C         2.0716    1.9819  -13.5050  C     
12   C         2.5908    1.0144  -14.5961  C     
13   C         1.4830   -0.0408  -14.8245  C     
14   C         0.2362    0.5069  -14.1082  C     
15   C         4.9048    2.2845   -8.3169  C     
16   C         6.3038    2.1030   -7.6499  C     
17   C         6.3027    2.0050   -6.0920  C     
18   C         5.1075    1.1762   -5.5377  C     
19   C         3.7572    1.4480   -6.2606  C     
20   C         3.8135    1.2730   -7.8188  C     
21   C         4.1949   -0.0453   -8.0686  C     
22   N         4.5002   -1.1322   -8.2668  N     
23   C         6.4229    3.3145   -5.4139  C     
24   O         7.3231    3.5077   -4.4217  O     
25   O         5.5628    4.3174   -5.6933  O     
26   H         3.1545    0.5412  -10.3750  H     
27   H         1.4044    2.5292   -7.0782  H     
28   H        -0.6487    2.6520   -8.2565  H     
29   H        -2.6254    1.5070   -9.2519  H     
30   H        -3.1878    1.8820  -10.8873  H     
31   H        -2.3365    3.1223   -9.9567  H     
32   H         0.0589    2.1181  -12.6472  H     
33   H         1.8289    2.9499  -13.9541  H     
34   H         2.8225    2.1450  -12.7281  H     
35   H         2.7885    1.5626  -15.5244  H     
36   H         3.5157    0.5302  -14.2737  H     
37   H         1.2865   -0.1984  -15.8880  H     
38   H         1.7767   -0.9939  -14.3745  H     
39   H        -0.4113   -0.3016  -13.7650  H     
40   H        -0.3284    1.1498  -14.7855  H     
41   H         4.5649    3.3057   -8.1251  H     
42   H         5.0414    2.1959   -9.4024  H     
43   H         6.7380    1.1851   -8.0498  H     
44   H         6.9595    2.9160   -7.9717  H     
45   H         7.2087    1.4609   -5.8133  H     
46   H         5.3474    0.1160   -5.6381  H     
47   H         4.9765    1.3571   -4.4717  H     
48   H         2.9956    0.7848   -5.8396  H     
49   H         3.4467    2.4664   -6.0197  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	| 9.5194
  Crash		| -1.5305
  Polar		| 4.8365
  FragIndex	| 1
  FragRMSD	| 0.508