@<TRIPOS>MOLECULE
BindingDB_13468
 54 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.8605   34.8273   12.9693  C     
2    C        13.8156   34.3023   13.7708  C     
3    C        12.4699   34.5217   13.4302  C     
4    C        12.1408   35.2722   12.2884  C     
5    C        13.1659   35.8001   11.4837  C     
6    C        14.5194   35.5784   11.8213  C     
7    C        16.2932   34.6030   13.3334  C     
8    C        17.0812   33.7964   12.2570  C     
9    C        17.2553   34.5313   11.0087  C     
10   O        16.8453   34.0809    9.9484  O     
11   N        17.9080   35.6759   10.9563  N     
12   N        18.3938   33.4580   12.7519  N     
13   C        18.8997   32.2402   12.9312  C     
14   O        18.2105   31.2360   12.7790  O     
15   C        20.2982   32.0707   13.3073  C     
16   N        20.3982   31.4451   14.5954  N     
17   C        21.1418   31.8610   15.6175  C     
18   O        21.8048   32.9021   15.5753  O     
19   C        21.0816   31.1296   16.8728  C     
20   C        22.3606   31.1205   17.6296  C     
21   C        24.1083   29.9374   18.8883  C     
22   C        22.9172   29.9195   18.1389  C     
23   C        23.0208   32.3354   17.9175  C     
24   C        24.2145   32.3536   18.6669  C     
25   C        24.7904   31.1562   19.1622  C     
26   P        25.7600   31.4739   21.5863  P     
27   O        25.0405   32.7998   21.8835  O     
28   O        24.8818   30.3581   22.1756  O     
29   O        26.9802   31.4880   22.3520  O     
30   C        26.0537   31.2030   19.9664  C     
31   F        26.7886   30.0410   19.8682  F     
32   F        26.8901   32.1862   19.4840  F     
33   C        21.0271   31.2414   12.3064  C     
34   O        22.2784   31.5814   11.9013  O     
35   O        20.5319   30.0482   11.8905  O     
36   H        14.0331   33.7564   14.6098  H     
37   H        11.7254   34.1453   14.0211  H     
38   H        11.1609   35.4387   12.0455  H     
39   H        12.9290   36.3528   10.6559  H     
40   H        15.2583   35.9767   11.2271  H     
41   H        16.7675   35.5694   13.5250  H     
42   H        16.3492   34.0491   14.2717  H     
43   H        16.5084   32.8808   12.0565  H     
44   H        18.0268   36.1349   10.1054  H     
45   H        18.2605   36.0732   11.7696  H     
46   H        18.9881   34.2086   12.9251  H     
47   H        20.7826   33.0550   13.3146  H     
48   H        19.8765   30.6343   14.7247  H     
49   H        20.3198   31.5892   17.5060  H     
50   H        20.7441   30.1051   16.6962  H     
51   H        24.4662   29.0480   19.2519  H     
52   H        22.4490   29.0244   17.9682  H     
53   H        22.6334   33.2162   17.5804  H     
54   H        24.6597   33.2611   18.8578  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    5    6 1
     8    8    7 1
     9    8    9 1
    10    8   12 1
    11    9   10 2
    12    9   11 am
    13   12   13 am
    14   13   14 2
    15   13   15 1
    16   15   16 1
    17   15   33 1
    18   16   17 am
    19   17   18 2
    20   17   19 1
    21   19   20 1
    22   20   22 1
    23   20   23 2
    24   21   22 2
    25   21   25 1
    26   23   24 1
    27   24   25 2
    28   25   30 1
    29   26   27 1
    30   26   28 1
    31   26   29 2
    32   26   30 1
    33   30   31 1
    34   30   32 1
    35   33   34 2
    36   33   35 1
    37    2   36 1
    38    3   37 1
    39    4   38 1
    40    5   39 1
    41    6   40 1
    42    7   41 1
    43    7   42 1
    44    8   43 1
    45   11   44 1
    46   11   45 1
    47   12   46 1
    48   15   47 1
    49   16   48 1
    50   19   49 1
    51   19   50 1
    52   21   51 1
    53   22   52 1
    54   23   53 1
    55   24   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.1875
  Crash		| -1.7648
  Polar		| 9.4328
  FragIndex	| 1
  FragRMSD	| 0.388

@<TRIPOS>MOLECULE
BindingDB_13469
 71 73 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.3535   31.1802   17.5607  C     
2    C        22.8553   30.0101   18.1746  C     
3    C        24.0432   30.0407   18.9239  C     
4    C        24.7733   31.2419   19.0927  C     
5    C        24.2365   32.4221   18.5218  C     
6    C        23.0501   32.3895   17.7668  C     
7    O        25.0403   32.7272   21.8189  O     
8    P        25.7116   31.4902   21.5248  P     
9    O        24.8468   30.3585   22.1023  O     
10   O        27.0090   31.4937   22.3450  O     
11   C        26.0320   31.2818   19.9049  C     
12   F        26.7750   30.1307   19.7562  F     
13   F        26.8717   32.2928   19.4893  F     
14   C        21.1109   31.1464   16.7372  C     
15   C        21.2933   31.6688   15.2780  C     
16   C        22.2966   30.9056   14.5430  C     
17   O        23.3619   31.4167   14.2260  O     
18   N        22.1016   29.6482   14.2101  N     
19   N        20.0273   31.6229   14.6037  N     
20   C        19.7361   32.1115   13.4016  C     
21   O        20.5777   32.7364   12.7578  O     
22   C        18.4110   31.9004   12.8120  C     
23   C        18.4518   31.0911   11.4797  C     
24   C        18.9220   29.6901   11.6788  C     
25   C        19.7995   27.0395   12.1483  C     
26   C        20.7372   28.0779   12.0175  C     
27   C        20.3015   29.3954   11.7853  C     
28   C        17.9902   28.6327   11.8044  C     
29   C        18.4277   27.3163   12.0335  C     
30   N        17.7938   33.1826   12.5904  N     
31   C        16.7238   33.6583   13.2234  C     
32   O        16.1833   33.0102   14.1126  O     
33   C        16.2341   35.0007   12.9577  C     
34   C        14.7776   35.0558   12.6407  C     
35   C        12.4496   34.6057   13.2709  C     
36   C        13.8230   34.5074   13.5316  C     
37   C        14.2941   35.6962   11.4736  C     
38   C        12.9179   35.8041   11.2176  C     
39   C        11.9590   35.2780   12.1249  C     
40   P         9.8031   36.5966   12.9208  P     
41   O        10.5272   37.9476   12.7491  O     
42   O         8.3114   36.8366   12.6000  O     
43   O         9.8589   36.2607   14.3201  O     
44   C        10.4795   35.4342   11.9267  C     
45   F        10.1408   35.7701   10.6340  F     
46   F         9.8532   34.2277   12.1566  F     
47   H        22.3530   29.1226   18.0820  H     
48   H        24.3680   29.1719   19.3607  H     
49   H        24.7051   33.3231   18.6574  H     
50   H        22.6937   33.2655   17.3744  H     
51   H        20.7005   30.1334   16.7017  H     
52   H        20.3719   31.7599   17.2472  H     
53   H        21.5954   32.7204   15.3394  H     
54   H        22.7825   29.1637   13.7185  H     
55   H        21.2700   29.2036   14.4423  H     
56   H        19.3021   31.1833   15.0727  H     
57   H        17.8079   31.3090   13.5130  H     
58   H        17.4399   31.0695   11.0543  H     
59   H        19.0761   31.6002   10.7424  H     
60   H        20.1145   26.0838   12.3252  H     
61   H        21.7361   27.8756   12.0916  H     
62   H        20.9978   30.1419   11.7043  H     
63   H        16.9851   28.8180   11.7384  H     
64   H        17.7431   26.5608   12.1204  H     
65   H        18.2192   33.7627   11.9347  H     
66   H        16.4201   35.6191   13.8404  H     
67   H        16.8129   35.4558   12.1477  H     
68   H        11.7940   34.1977   13.9417  H     
69   H        14.1204   34.0488   14.3954  H     
70   H        14.9572   36.1049   10.8079  H     
71   H        12.6192   36.2903   10.3716  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   14 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    8   11 1
    13   11   12 1
    14   11   13 1
    15   15   14 1
    16   15   16 1
    17   15   19 1
    18   16   17 2
    19   16   18 am
    20   19   20 am
    21   20   21 2
    22   20   22 1
    23   22   23 1
    24   22   30 1
    25   23   24 1
    26   24   27 1
    27   24   28 2
    28   25   26 1
    29   25   29 2
    30   26   27 2
    31   28   29 1
    32   30   31 am
    33   31   32 2
    34   31   33 1
    35   33   34 1
    36   34   36 1
    37   34   37 2
    38   35   36 2
    39   35   39 1
    40   37   38 1
    41   38   39 2
    42   39   44 1
    43   40   41 1
    44   40   42 1
    45   40   43 2
    46   40   44 1
    47   44   45 1
    48   44   46 1
    49    2   47 1
    50    3   48 1
    51    5   49 1
    52    6   50 1
    53   14   51 1
    54   14   52 1
    55   15   53 1
    56   18   54 1
    57   18   55 1
    58   19   56 1
    59   22   57 1
    60   23   58 1
    61   23   59 1
    62   25   60 1
    63   26   61 1
    64   27   62 1
    65   28   63 1
    66   29   64 1
    67   30   65 1
    68   33   66 1
    69   33   67 1
    70   35   68 1
    71   36   69 1
    72   37   70 1
    73   38   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 15.9180
  Crash		| -1.1909
  Polar		| 11.9098
  FragIndex	| 1
  FragRMSD	| 0.500

@<TRIPOS>MOLECULE
BindingDB_13470
 67 69 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.4294   31.0930   17.5576  C     
2    C        22.9358   29.9235   18.1607  C     
3    C        24.0961   29.9651   18.9542  C     
4    C        24.7985   31.1758   19.1638  C     
5    C        24.2561   32.3550   18.5974  C     
6    C        23.0928   32.3145   17.8063  C     
7    O        26.9932   31.5026   22.3384  O     
8    P        25.7706   31.4922   21.5793  P     
9    O        25.0453   32.8139   21.8853  O     
10   O        24.8952   30.3754   22.1721  O     
11   C        26.0635   31.2263   19.9631  C     
12   F        26.7950   30.0645   19.8583  F     
13   F        26.8941   32.2142   19.4864  F     
14   C        21.1977   31.0407   16.7314  C     
15   C        21.2828   31.8799   15.4312  C     
16   N        20.1196   31.6310   14.6399  N     
17   C        19.5802   32.4293   13.7341  C     
18   O        19.9852   33.5893   13.5885  O     
19   C        18.3972   31.9417   13.0122  C     
20   C        18.8141   30.8963   11.9428  C     
21   C        17.6996   30.1475   11.2856  C     
22   C        15.8739   28.2847   10.1579  C     
23   C        15.7185   28.7058   11.4884  C     
24   C        16.6233   29.6351   12.0468  C     
25   C        17.8093   29.7534    9.9278  C     
26   C        16.9111   28.8247    9.3690  C     
27   N        17.6803   33.0301   12.4049  N     
28   C        16.6314   33.6691   12.9150  C     
29   O        16.1740   33.3659   14.0133  O     
30   C        16.1687   34.8840   12.2461  C     
31   C        14.6889   35.0509   12.2193  C     
32   C        12.5241   34.8776   13.3551  C     
33   C        13.9316   34.7981   13.3820  C     
34   C        14.0050   35.4277   11.0410  C     
35   C        12.6011   35.5235   11.0225  C     
36   C        11.8257   35.2463   12.1794  C     
37   P         9.7248   36.6466   12.9909  P     
38   O         8.2565   36.8924   12.6059  O     
39   O         9.7573   36.4616   14.5201  O     
40   O        10.4518   37.8537   12.6804  O     
41   C        10.3291   35.3252   12.1728  C     
42   F         9.7987   35.3722   10.9036  F     
43   F         9.8122   34.1845   12.7419  F     
44   H        22.4568   29.0273   18.0416  H     
45   H        24.4127   29.0954   19.3885  H     
46   H        24.7081   33.2586   18.7578  H     
47   H        22.7372   33.1905   17.4176  H     
48   H        20.9676   30.0050   16.4545  H     
49   H        20.3662   31.4038   17.3354  H     
50   H        21.3557   32.9435   15.6832  H     
51   H        22.1687   31.5934   14.8508  H     
52   H        19.6882   30.7697   14.7764  H     
53   H        17.7565   31.3992   13.7335  H     
54   H        19.4456   31.3849   11.1864  H     
55   H        19.4369   30.1292   12.4215  H     
56   H        15.2329   27.5907    9.7597  H     
57   H        14.9740   28.3041   12.0639  H     
58   H        16.5009   29.9312   13.0196  H     
59   H        18.5805   30.1018    9.3453  H     
60   H        17.0234   28.5204    8.3994  H     
61   H        18.0479   33.3830   11.5632  H     
62   H        16.6154   35.7363   12.7592  H     
63   H        16.5612   34.9040   11.2231  H     
64   H        12.0124   34.6547   14.2099  H     
65   H        14.4031   34.5142   14.2433  H     
66   H        14.5227   35.6112   10.1771  H     
67   H        12.1516   35.7830   10.1439  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   14 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    8   11 1
    13   11   12 1
    14   11   13 1
    15   14   15 1
    16   15   16 1
    17   16   17 am
    18   17   18 2
    19   17   19 1
    20   19   20 1
    21   19   27 1
    22   20   21 1
    23   21   24 1
    24   21   25 2
    25   22   23 1
    26   22   26 2
    27   23   24 2
    28   25   26 1
    29   27   28 am
    30   28   29 2
    31   28   30 1
    32   30   31 1
    33   31   33 1
    34   31   34 2
    35   32   33 2
    36   32   36 1
    37   34   35 1
    38   35   36 2
    39   36   41 1
    40   37   38 1
    41   37   39 1
    42   37   40 2
    43   37   41 1
    44   41   42 1
    45   41   43 1
    46    2   44 1
    47    3   45 1
    48    5   46 1
    49    6   47 1
    50   14   48 1
    51   14   49 1
    52   15   50 1
    53   15   51 1
    54   16   52 1
    55   19   53 1
    56   20   54 1
    57   20   55 1
    58   22   56 1
    59   23   57 1
    60   24   58 1
    61   25   59 1
    62   26   60 1
    63   27   61 1
    64   30   62 1
    65   30   63 1
    66   32   64 1
    67   33   65 1
    68   34   66 1
    69   35   67 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 16.0305
  Crash		| -1.7559
  Polar		| 10.5887
  FragIndex	| 1
  FragRMSD	| 0.663

@<TRIPOS>MOLECULE
BindingDB_13471
 58 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.3865   31.1399   17.5405  C     
2    C        22.8738   29.9739   18.1707  C     
3    C        24.0468   30.0112   18.9463  C     
4    C        24.7757   31.2139   19.1180  C     
5    C        24.2587   32.3874   18.5180  C     
6    C        23.0836   32.3523   17.7425  C     
7    O        26.9704   31.4896   22.3068  O     
8    P        25.7453   31.4670   21.5501  P     
9    O        25.0111   32.7854   21.8548  O     
10   O        24.8889   30.3338   22.1450  O     
11   C        26.0404   31.2476   19.9221  C     
12   F        26.7709   30.0907   19.7731  F     
13   F        26.8861   32.2452   19.4952  F     
14   C        21.1519   31.1083   16.7068  C     
15   N        20.0588   31.6189   14.5713  N     
16   C        19.7932   32.0994   13.3629  C     
17   O        20.6508   32.6750   12.7002  O     
18   C        18.4820   31.9127   12.7732  C     
19   N        17.8310   33.1746   12.5935  N     
20   C        16.7534   33.6205   13.2363  C     
21   O        16.2223   32.9725   14.1298  O     
22   C        16.2426   34.9591   12.9928  C     
23   C        14.7807   35.0023   12.7030  C     
24   C        12.4572   34.5972   13.3916  C     
25   C        13.8455   34.5090   13.6389  C     
26   C        14.2825   35.5857   11.5120  C     
27   C        12.8956   35.6908   11.2773  C     
28   C        11.9486   35.2145   12.2231  C     
29   P         9.7849   36.5998   12.8802  P     
30   O         8.2911   36.7677   12.5404  O     
31   O         9.8595   36.3835   14.4070  O     
32   O        10.4283   37.8599   12.5963  O     
33   C        10.4721   35.3548   12.0044  C     
34   F        10.1461   35.5716   10.6843  F     
35   F         9.8286   34.1818   12.3403  F     
36   C        21.3312   31.6397   15.2512  C     
37   C        22.3152   30.8612   14.5056  C     
38   O        23.4009   31.3474   14.2095  O     
39   N        22.0808   29.6161   14.1468  N     
40   H        22.3791   29.0850   18.0669  H     
41   H        24.3639   29.1459   19.3882  H     
42   H        24.7341   33.2841   18.6394  H     
43   H        22.7387   33.2216   17.3266  H     
44   H        20.7415   30.0916   16.6601  H     
45   H        20.3992   31.7164   17.2119  H     
46   H        19.3226   31.2119   15.0519  H     
47   H        18.5950   31.4387   11.7962  H     
48   H        17.8767   31.2345   13.3835  H     
49   H        18.2506   33.7833   11.9574  H     
50   H        16.4365   35.5752   13.8770  H     
51   H        16.7988   35.4330   12.1780  H     
52   H        11.8133   34.2144   14.0898  H     
53   H        14.1705   34.0861   14.5093  H     
54   H        14.9305   35.9435   10.8046  H     
55   H        12.5864   36.1336   10.4092  H     
56   H        21.6490   32.6861   15.3134  H     
57   H        22.7566   29.1101   13.6683  H     
58   H        21.2274   29.2030   14.3564  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   14 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    8   11 1
    13   11   12 1
    14   11   13 1
    15   36   14 1
    16   15   16 am
    17   15   36 1
    18   16   17 2
    19   16   18 1
    20   18   19 1
    21   19   20 am
    22   20   21 2
    23   20   22 1
    24   22   23 1
    25   23   25 1
    26   23   26 2
    27   24   25 2
    28   24   28 1
    29   26   27 1
    30   27   28 2
    31   28   33 1
    32   29   30 1
    33   29   31 1
    34   29   32 2
    35   29   33 1
    36   33   34 1
    37   33   35 1
    38   36   37 1
    39   37   38 2
    40   37   39 am
    41    2   40 1
    42    3   41 1
    43    5   42 1
    44    6   43 1
    45   14   44 1
    46   14   45 1
    47   15   46 1
    48   18   47 1
    49   18   48 1
    50   19   49 1
    51   22   50 1
    52   22   51 1
    53   24   52 1
    54   25   53 1
    55   26   54 1
    56   27   55 1
    57   36   56 1
    58   39   57 1
    59   39   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.8118
  Crash		| -1.0084
  Polar		| 11.9589
  FragIndex	| 1
  FragRMSD	| 0.605

@<TRIPOS>MOLECULE
BindingDB_13472
 55 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.3391   31.1932   17.5694  C     
2    C        22.8635   30.0174   18.1452  C     
3    C        24.0494   30.0515   18.8982  C     
4    C        24.7478   31.2645   19.1096  C     
5    C        24.1964   32.4466   18.5610  C     
6    C        23.0186   32.4122   17.7956  C     
7    O        25.0523   32.7537   21.8424  O     
8    P        25.7226   31.5177   21.5308  P     
9    O        24.8645   30.3785   22.1033  O     
10   O        27.0374   31.5087   22.3301  O     
11   C        26.0189   31.3054   19.9026  C     
12   F        26.7593   30.1507   19.7587  F     
13   F        26.8542   32.3134   19.4690  F     
14   C        21.0896   31.1475   16.7515  C     
15   N        19.9444   31.6757   14.6409  N     
16   C        19.6475   32.2124   13.4632  C     
17   O        20.4804   32.8567   12.8445  O     
18   C        18.3133   32.0344   12.8856  C     
19   N        17.7376   33.3220   12.6250  N     
20   C        16.6345   33.8375   13.1473  C     
21   O        15.9799   33.2512   13.9980  O     
22   C        16.1865   35.1305   12.6854  C     
23   C        21.2242   31.7216   15.3034  C     
24   C        22.2165   30.9938   14.5202  C     
25   O        23.2389   31.5465   14.1282  O     
26   N        22.0577   29.7150   14.2102  N     
27   C        18.3537   31.2237   11.5550  C     
28   C        18.8350   29.8285   11.7247  C     
29   C        20.2182   29.5383   11.8154  C     
30   C        20.6694   28.2134   11.9921  C     
31   C        19.7396   27.1610   12.0942  C     
32   C        18.3606   27.4345   12.0031  C     
33   C        17.9114   28.7572   11.8343  C     
34   H        22.3911   29.1207   18.0164  H     
35   H        24.3943   29.1795   19.3029  H     
36   H        24.6452   33.3492   18.7195  H     
37   H        22.6530   33.2802   17.4027  H     
38   H        20.7067   30.1227   16.6881  H     
39   H        20.3308   31.7158   17.2797  H     
40   H        19.2459   31.1938   15.1042  H     
41   H        17.6809   31.4733   13.5895  H     
42   H        18.2032   33.8799   11.9814  H     
43   H        16.9657   35.8740   12.8629  H     
44   H        15.2789   35.4542   13.1944  H     
45   H        15.9804   35.0870   11.6153  H     
46   H        21.5224   32.7790   15.3985  H     
47   H        22.7240   29.2546   13.6722  H     
48   H        21.2382   29.2504   14.4715  H     
49   H        17.3445   31.2071   11.1309  H     
50   H        18.9813   31.7418   10.8190  H     
51   H        20.9053   30.2930   11.7494  H     
52   H        21.6698   28.0212   12.0566  H     
53   H        20.0676   26.2044   12.2273  H     
54   H        17.6903   26.6690   12.0900  H     
55   H        16.9057   28.9337   11.7922  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   14 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    8   11 1
    13   11   12 1
    14   11   13 1
    15   23   14 1
    16   15   16 am
    17   15   23 1
    18   16   17 2
    19   16   18 1
    20   18   19 1
    21   18   27 1
    22   19   20 am
    23   20   21 2
    24   20   22 1
    25   23   24 1
    26   24   25 2
    27   24   26 am
    28   27   28 1
    29   28   29 2
    30   28   33 1
    31   29   30 1
    32   30   31 2
    33   31   32 1
    34   32   33 2
    35    2   34 1
    36    3   35 1
    37    5   36 1
    38    6   37 1
    39   14   38 1
    40   14   39 1
    41   15   40 1
    42   18   41 1
    43   19   42 1
    44   22   43 1
    45   22   44 1
    46   22   45 1
    47   23   46 1
    48   26   47 1
    49   26   48 1
    50   27   49 1
    51   27   50 1
    52   29   51 1
    53   30   52 1
    54   31   53 1
    55   32   54 1
    56   33   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 13.6372
  Crash		| -0.8889
  Polar		| 10.3002
  FragIndex	| 1
  FragRMSD	| 0.604

@<TRIPOS>MOLECULE
BindingDB_50088877
 102 102 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        25.9088   31.2055   20.2666  C     
2    C        16.7251   33.6453   13.2435  C     
3    C        11.0016   34.9917   12.9569  C     
4    C        22.4323   30.7742   14.6205  C     
5    C        19.7533   32.3834   13.6728  C     
6    C        13.7368   34.5614   13.8346  C     
7    N        14.8972   35.1924   13.6687  N     
8    N        20.1918   31.5336   14.5914  N     
9    N        22.2371   29.4665   14.5099  N     
10   C        15.9822   34.8387   12.7992  C     
11   N        17.7944   33.2255   12.5766  N     
12   N        11.3900   34.9513   14.2292  N     
13   C         9.5757   34.9046   12.6318  C     
14   C        16.8944   36.0939   12.6687  C     
15   C         8.9368   33.5327   13.0087  C     
16   C        25.3678   31.6181   21.5814  C     
17   C        21.4431   31.6011   15.3047  C     
18   C        23.0985   28.4720   13.9125  C     
19   C        22.4481   28.0019   12.7001  C     
20   N         9.3147   35.2169   11.2451  N     
21   C        18.5876   32.0558   12.8506  C     
22   C         9.6621   32.3579   12.4854  C     
23   C        17.6397   36.1971   11.3960  C     
24   C        12.7276   35.1176   14.7329  C     
25   C        24.7804   31.1527   19.2782  C     
26   C         8.3339   35.9795   10.7776  C     
27   C        18.0831   32.4221    9.4717  C     
28   O        16.2921   32.9990   14.1937  O     
29   O        11.8374   35.1359   12.0727  O     
30   O        23.4390   31.3033   14.1625  O     
31   O        13.5023   33.5180   13.2351  O     
32   O        20.4228   33.3650   13.3747  O     
33   C        21.2173   31.1499   16.7791  C     
34   O        25.2125   32.9355   21.8466  O     
35   O        23.0428   28.0114   11.6318  O     
36   C        23.3523   27.3441   14.9636  C     
37   O         9.7368   32.1359   11.1512  O     
38   O        16.9746   36.3978   10.2352  O     
39   O         7.5551   36.5487   11.5311  O     
40   O        19.2712   32.9463    9.0801  O     
41   F        26.5588   30.0002   20.4280  F     
42   F        26.8890   32.0819   19.8504  F     
43   C        19.0571   31.3259   11.5422  C     
44   C        24.0731   29.9551   19.0161  C     
45   C        24.3139   32.3446   18.6711  C     
46   N        21.2092   27.5558   12.7040  N     
47   C        18.0296   31.2625   10.3828  C     
48   C        22.4596   31.1391   17.6121  C     
49   O        24.5992   30.7536   22.2795  O     
50   O        10.0961   31.3894   13.3252  O     
51   O        18.9939   36.1512   11.3739  O     
52   O        16.9523   33.0117    9.0130  O     
53   C        22.9331   29.9479   18.2025  C     
54   C        23.1648   32.3408   17.8582  C     
55   C        24.2066   26.0974   14.5567  C     
56   C         8.1787   36.1361    9.3439  C     
57   C        12.8376   34.5026   16.1502  C     
58   C        23.5572   25.1971   13.4701  C     
59   C        25.6721   26.4493   14.1725  C     
60   H        14.9945   36.0186   14.1678  H     
61   H        19.6848   30.7155   14.7112  H     
62   H        21.3926   29.1242   14.8672  H     
63   H        15.5597   34.6325   11.8086  H     
64   H        18.0714   33.7630   11.8213  H     
65   H        10.6853   34.8382   14.8953  H     
66   H         9.0886   35.6818   13.2396  H     
67   H        16.2932   37.0067   12.7422  H     
68   H        17.6062   36.1148   13.5045  H     
69   H         8.8599   33.4512   14.0957  H     
70   H         7.9199   33.4822   12.6264  H     
71   H        21.7730   32.6437   15.3304  H     
72   H        24.0647   28.9157   13.6636  H     
73   H         9.9064   34.8233   10.5815  H     
74   H        17.9615   31.3283   13.3836  H     
75   H        12.8858   36.2005   14.8476  H     
76   H        20.5038   31.8306   17.2542  H     
77   H        20.7419   30.1600   16.7864  H     
78   H        23.8586   27.8031   15.8181  H     
79   H        22.3901   26.9833   15.3399  H     
80   H        19.9863   31.7695   11.1664  H     
81   H        19.3061   30.2943   11.8221  H     
82   H        24.3561   29.0790   19.4627  H     
83   H        24.7812   33.2334   18.8483  H     
84   H        20.8057   27.2379   11.8849  H     
85   H        20.6892   27.5946   13.5211  H     
86   H        17.0226   31.1465   10.7820  H     
87   H        18.2308   30.3636    9.7786  H     
88   H        22.4354   29.0668   18.0522  H     
89   H        22.8323   33.2221   17.4653  H     
90   H        24.2758   25.4724   15.4543  H     
91   H         9.0835   36.5700    8.9228  H     
92   H         7.3400   36.7931    9.1085  H     
93   H         7.9972   35.1671    8.8797  H     
94   H        12.6918   33.4216   16.1248  H     
95   H        12.0790   34.9367   16.8058  H     
96   H        13.8153   34.7139   16.5868  H     
97   H        22.5118   24.9920   13.7183  H     
98   H        24.0854   24.2391   13.4084  H     
99   H        23.6031   25.6629   12.4859  H     
100  H        25.7106   27.0097   13.2358  H     
101  H        26.2643   25.5367   14.0473  H     
102  H        26.1405   27.0478   14.9598  H     
@<TRIPOS>BOND
     1    1   16 1
     2    1   25 1
     3    1   41 1
     4    1   42 1
     5    2   10 1
     6    2   11 am
     7    2   28 2
     8    3   12 am
     9    3   13 1
    10    3   29 2
    11    4    9 am
    12    4   17 1
    13    4   30 2
    14    5    8 am
    15    5   21 1
    16    5   32 2
    17    6    7 am
    18    6   24 1
    19    6   31 2
    20    7   10 1
    21    8   17 1
    22    9   18 1
    23   10   14 1
    24   11   21 1
    25   12   24 1
    26   13   15 1
    27   13   20 1
    28   14   23 1
    29   15   22 1
    30   16   34 2
    31   16   49 1
    32   17   33 1
    33   18   19 1
    34   18   36 1
    35   19   35 2
    36   19   46 am
    37   20   26 am
    38   21   43 1
    39   22   37 2
    40   22   50 1
    41   23   38 2
    42   23   51 1
    43   24   57 1
    44   25   44 2
    45   25   45 1
    46   26   39 2
    47   26   56 1
    48   27   40 2
    49   27   47 1
    50   27   52 1
    51   33   48 1
    52   36   55 1
    53   43   47 1
    54   44   53 1
    55   45   54 2
    56   48   53 2
    57   48   54 1
    58   55   58 1
    59   55   59 1
    60    7   60 1
    61    8   61 1
    62    9   62 1
    63   10   63 1
    64   11   64 1
    65   12   65 1
    66   13   66 1
    67   14   67 1
    68   14   68 1
    69   15   69 1
    70   15   70 1
    71   17   71 1
    72   18   72 1
    73   20   73 1
    74   21   74 1
    75   24   75 1
    76   33   76 1
    77   33   77 1
    78   36   78 1
    79   36   79 1
    80   43   80 1
    81   43   81 1
    82   44   82 1
    83   45   83 1
    84   46   84 1
    85   46   85 1
    86   47   86 1
    87   47   87 1
    88   53   88 1
    89   54   89 1
    90   55   90 1
    91   56   91 1
    92   56   92 1
    93   56   93 1
    94   57   94 1
    95   57   95 1
    96   57   96 1
    97   58   97 1
    98   58   98 1
    99   58   99 1
   100   59  100 1
   101   59  101 1
   102   59  102 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 15.4390
  Crash		| -2.2944
  Polar		| 16.2309
  FragIndex	| 1
  FragRMSD	| 0.828

@<TRIPOS>MOLECULE
BindingDB_50131104
 105 109 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    P         9.9704   36.5045   13.0039  P     
2    C        10.5948   35.2366   12.1114  C     
3    C        23.5971   33.1025   18.1338  C     
4    C        23.7702   30.7139   18.1874  C     
5    C        24.9516   31.2127   18.7134  C     
6    C        24.8748   32.6128   18.7194  C     
7    C        22.9576   31.7994   17.8373  C     
8    C        16.8516   32.5222   12.8353  C     
9    C        19.5791   33.4117   13.2758  C     
10   N        18.5343   34.2313   13.2981  N     
11   N        17.4408   32.0192   11.7628  N     
12   C        22.6672   32.8467   15.0434  C     
13   C        17.1289   33.9008   13.2536  C     
14   C        17.3708   30.7309   11.0889  C     
15   C        16.5008   29.6677   11.5608  C     
16   N        21.7756   32.8274   14.0381  N     
17   C        23.8395   34.0266   16.8951  C     
18   C        12.0934   35.1371   12.1611  C     
19   C        20.9104   33.9034   13.6446  C     
20   O        10.0541   36.2636   14.4226  O     
21   C        22.3190   37.1054   11.9254  C     
22   O        22.8671   33.9283   15.8445  O     
23   O        16.1312   31.8633   13.5731  O     
24   O        19.4071   32.2121   13.1140  O     
25   C        16.4410   34.9878   12.3694  C     
26   O        23.4245   31.7346   15.2081  O     
27   O        16.1772   29.5474   12.7398  O     
28   F        10.1104   35.3826   10.8294  F     
29   F        10.0455   34.0598   12.5633  F     
30   C        18.8063   30.1820   10.7925  C     
31   O        10.7217   37.8164   12.6987  O     
32   O         8.4743   36.7369   12.6876  O     
33   O        22.1234   37.8216   10.7916  O     
34   O        23.4888   37.1748   12.6107  O     
35   C        21.6398   34.7408   12.5349  C     
36   C        12.8985   35.4472   11.0410  C     
37   C        12.7591   34.7302   13.3481  C     
38   N        16.0679   28.7174   10.7630  N     
39   C        21.2522   36.2537   12.4822  C     
40   C        14.9561   34.9745   12.2897  C     
41   C        24.6730   37.9378   12.3543  C     
42   C        14.1629   34.6648   13.4188  C     
43   C        14.3022   35.3718   11.1020  C     
44   C        26.1107   30.5475   19.1654  C     
45   C        23.3360   29.3819   17.9993  C     
46   C        21.6585   31.5657   17.3320  C     
47   C        25.9444   33.3725   19.2286  C     
48   C        25.8626   37.1084   12.6826  C     
49   C        19.5239   29.3651   11.9249  C     
50   C        27.0006   37.0822   11.8425  C     
51   C        25.8590   36.2997   13.8428  C     
52   C        19.1513   27.8488   11.9389  C     
53   C        21.0747   29.4863   11.8221  C     
54   C        27.1055   32.7169   19.6908  C     
55   C        27.1872   31.3088   19.6641  C     
56   C        22.0514   29.1556   17.4659  C     
57   C        21.2270   30.2434   17.1200  C     
58   C        26.9527   35.4659   14.1430  C     
59   C        28.1023   36.2601   12.1508  C     
60   C        28.0726   35.4453   13.2986  C     
61   H        23.0260   33.6355   18.9051  H     
62   H        18.7374   35.1600   13.5064  H     
63   H        18.0104   32.6507   11.2998  H     
64   H        16.7632   34.0531   14.2783  H     
65   H        16.9773   31.0077   10.1092  H     
66   H        21.7459   32.0185   13.5064  H     
67   H        23.8233   35.0634   17.2421  H     
68   H        24.8265   33.8600   16.4467  H     
69   H        20.7566   34.5484   14.5082  H     
70   H        16.7182   35.9741   12.7577  H     
71   H        16.8772   34.9282   11.3652  H     
72   H        18.7628   29.5609    9.8869  H     
73   H        19.4221   31.0500   10.5226  H     
74   H        22.7167   34.6648   12.7240  H     
75   H        21.4738   34.2816   11.5526  H     
76   H        12.4772   35.7658   10.1661  H     
77   H        12.2202   34.4932   14.1855  H     
78   H        15.5134   28.0002   11.1106  H     
79   H        16.2954   28.7220    9.8172  H     
80   H        21.0545   36.6334   13.4864  H     
81   H        20.3304   36.3795   11.9076  H     
82   H        24.6851   38.2609   11.3102  H     
83   H        24.6657   38.8277   12.9880  H     
84   H        14.6088   34.4025   14.3040  H     
85   H        14.8435   35.6291   10.2724  H     
86   H        26.1756   29.5283   19.1398  H     
87   H        23.9389   28.5942   18.2506  H     
88   H        21.0358   32.3569   17.1359  H     
89   H        25.8905   34.3944   19.2482  H     
90   H        19.2343   29.7839   12.8928  H     
91   H        27.0371   37.6579   10.9992  H     
92   H        25.0489   36.2909   14.4636  H     
93   H        18.0828   27.7086   12.1081  H     
94   H        19.6852   27.3313   12.7365  H     
95   H        19.4171   27.3792   10.9887  H     
96   H        21.4428   29.0091   10.9090  H     
97   H        21.5453   29.0155   12.6867  H     
98   H        21.3750   30.5378   11.8124  H     
99   H        27.8937   33.2641   20.0407  H     
100  H        28.0424   30.8405   19.9790  H     
101  H        21.7255   28.1963   17.3059  H     
102  H        20.2897   30.0747   16.7277  H     
103  H        26.9255   34.8728   14.9751  H     
104  H        28.9214   36.2501   11.5408  H     
105  H        28.8737   34.8472   13.5218  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   20 2
     3    1   31 1
     4    1   32 1
     5    2   18 1
     6    2   28 1
     7    2   29 1
     8    3    6 1
     9    3    7 1
    10    3   17 1
    11    4    5 1
    12    4    7 2
    13    4   45 1
    14    5    6 2
    15    5   44 1
    16    6   47 1
    17    7   46 1
    18    8   11 am
    19    8   13 1
    20    8   23 2
    21    9   10 am
    22    9   19 1
    23    9   24 2
    24   10   13 1
    25   11   14 1
    26   12   16 am
    27   12   22 1
    28   12   26 2
    29   13   25 1
    30   14   15 1
    31   14   30 1
    32   15   27 2
    33   15   38 am
    34   16   19 1
    35   17   22 1
    36   18   36 2
    37   18   37 1
    38   19   35 1
    39   21   33 2
    40   21   34 1
    41   21   39 1
    42   25   40 1
    43   30   49 1
    44   34   41 1
    45   35   39 1
    46   36   43 1
    47   37   42 2
    48   40   42 1
    49   40   43 2
    50   41   48 1
    51   44   55 2
    52   45   56 2
    53   46   57 2
    54   47   54 2
    55   48   50 2
    56   48   51 1
    57   49   52 1
    58   49   53 1
    59   50   59 1
    60   51   58 2
    61   54   55 1
    62   56   57 1
    63   58   60 1
    64   59   60 2
    65    3   61 1
    66   10   62 1
    67   11   63 1
    68   13   64 1
    69   14   65 1
    70   16   66 1
    71   17   67 1
    72   17   68 1
    73   19   69 1
    74   25   70 1
    75   25   71 1
    76   30   72 1
    77   30   73 1
    78   35   74 1
    79   35   75 1
    80   36   76 1
    81   37   77 1
    82   38   78 1
    83   38   79 1
    84   39   80 1
    85   39   81 1
    86   41   82 1
    87   41   83 1
    88   42   84 1
    89   43   85 1
    90   44   86 1
    91   45   87 1
    92   46   88 1
    93   47   89 1
    94   49   90 1
    95   50   91 1
    96   51   92 1
    97   52   93 1
    98   52   94 1
    99   52   95 1
   100   53   96 1
   101   53   97 1
   102   53   98 1
   103   54   99 1
   104   55  100 1
   105   56  101 1
   106   57  102 1
   107   58  103 1
   108   59  104 1
   109   60  105 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1206
  Crash		| -4.0013
  Polar		| 2.5347
  FragIndex	| 1
  FragRMSD	| 1.034

@<TRIPOS>MOLECULE
BindingDB_50131550
 63 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.3544   35.5778   11.6112  C     
2    C        14.8331   35.0612   12.8273  C     
3    C        13.9015   34.5939   13.7789  C     
4    C        12.5220   34.6517   13.5209  C     
5    C        12.0230   35.1947   12.3120  C     
6    C        12.9726   35.6418   11.3546  C     
7    C        16.2933   35.0175   13.1328  C     
8    C        10.5475   35.3107   12.0813  C     
9    P         9.8512   36.5580   12.9442  P     
10   O         9.8633   36.3219   14.3638  O     
11   O        10.5900   37.8815   12.6616  O     
12   O         8.3727   36.7689   12.5504  O     
13   F        10.2285   35.5177   10.7521  F     
14   F         9.9215   34.1318   12.4148  F     
15   C        16.8027   33.6615   13.2808  C     
16   O        16.2479   32.8950   14.0672  O     
17   N        17.9171   33.3046   12.6553  N     
18   C        18.6237   32.0553   12.7662  C     
19   C        18.8776   31.4450   11.3551  C     
20   C        17.6367   31.2623   10.5815  C     
21   O        17.4363   31.9376    9.4260  O     
22   O        16.7393   30.3204   10.9525  O     
23   C        19.8831   32.3113   13.4603  C     
24   O        20.5816   33.2564   13.0943  O     
25   N        20.2840   31.4968   14.4311  N     
26   C        21.5198   31.5745   15.1660  C     
27   C        22.4814   30.6650   14.5403  C     
28   C        21.2496   31.2507   16.6636  C     
29   C        22.4777   31.2495   17.5083  C     
30   C        22.8589   30.0979   18.2346  C     
31   C        24.0293   30.1013   19.0135  C     
32   C        24.8611   31.2431   19.0877  C     
33   C        24.4688   32.3884   18.3584  C     
34   C        23.2949   32.3939   17.5826  C     
35   C        26.1012   31.2374   19.9212  C     
36   F        26.7734   30.0440   19.7749  F     
37   F        27.0150   32.1975   19.5379  F     
38   P        25.7585   31.4748   21.5338  P     
39   O        25.0385   32.8023   21.8276  O     
40   O        26.9650   31.4955   22.3170  O     
41   O        24.8785   30.3650   22.1300  O     
42   N        22.1797   29.4234   14.2359  N     
43   O        23.6076   31.0507   14.2611  O     
44   H        15.0094   35.9253   10.9053  H     
45   H        14.2147   34.2216   14.6811  H     
46   H        11.8682   34.3127   14.2318  H     
47   H        12.6748   36.0473   10.4692  H     
48   H        16.8517   35.5456   12.3560  H     
49   H        16.4856   35.5543   14.0629  H     
50   H        18.3206   33.9750   12.0789  H     
51   H        18.0469   31.3211   13.3456  H     
52   H        19.5654   32.0852   10.7973  H     
53   H        19.3413   30.4631   11.4717  H     
54   H        19.7170   30.7389   14.6441  H     
55   H        21.9280   32.5888   15.1235  H     
56   H        20.5680   32.0000   17.0694  H     
57   H        20.7248   30.2888   16.7214  H     
58   H        22.2896   29.2490   18.2039  H     
59   H        24.2751   29.2555   19.5334  H     
60   H        25.0213   33.2470   18.3892  H     
61   H        23.0380   33.2459   17.0763  H     
62   H        22.8466   28.8484   13.8372  H     
63   H        21.2930   29.0797   14.4017  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    7 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    8 1
     9    7   15 1
    10    8    9 1
    11    8   13 1
    12    8   14 1
    13    9   10 2
    14    9   11 1
    15    9   12 1
    16   15   16 2
    17   15   17 am
    18   17   18 1
    19   18   19 1
    20   18   23 1
    21   19   20 1
    22   20   21 1
    23   20   22 2
    24   23   24 2
    25   23   25 am
    26   25   26 1
    27   26   27 1
    28   26   28 1
    29   27   42 am
    30   27   43 2
    31   28   29 1
    32   29   30 2
    33   29   34 1
    34   30   31 1
    35   31   32 2
    36   32   33 1
    37   32   35 1
    38   33   34 2
    39   35   36 1
    40   35   37 1
    41   35   38 1
    42   38   39 1
    43   38   40 2
    44   38   41 1
    45    1   44 1
    46    3   45 1
    47    4   46 1
    48    6   47 1
    49    7   48 1
    50    7   49 1
    51   17   50 1
    52   18   51 1
    53   19   52 1
    54   19   53 1
    55   25   54 1
    56   26   55 1
    57   28   56 1
    58   28   57 1
    59   30   58 1
    60   31   59 1
    61   33   60 1
    62   34   61 1
    63   42   62 1
    64   42   63 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 15.4535
  Crash		| -1.0855
  Polar		| 13.0955
  FragIndex	| 1
  FragRMSD	| 0.446

@<TRIPOS>MOLECULE
BindingDB_50243240
 99 99 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        17.9025   33.4694   12.1370  N     
2    C        18.6824   32.2595   12.1614  C     
3    C        19.7697   32.4198   13.1281  C     
4    O        20.6026   33.2856   12.8896  O     
5    C        17.8492   30.9345   12.1775  C     
6    C        18.5209   29.6123   11.9651  C     
7    C        19.9199   29.4207   11.9456  C     
8    C        20.4812   28.1533   11.7228  C     
9    C        19.6452   27.0523   11.4738  C     
10   C        18.2387   27.1946   11.4444  C     
11   C        17.7045   28.4825   11.7170  C     
12   C        10.4524   29.0507    9.5048  C     
13   O        11.6568   29.9651    7.7589  O     
14   C        11.1419   30.1574    8.8544  C     
15   C        11.3583   27.8325    9.8580  C     
16   C        12.4781   27.5655    8.9289  C     
17   O        12.4802   26.4723    8.1322  O     
18   C        11.8051   32.5392    8.8279  C     
19   O        10.8476   33.8083   10.5061  O     
20   C        11.0900   32.9968    7.5250  C     
21   C        11.8316   33.6255    9.8010  C     
22   C        13.0322   35.6576   10.5993  C     
23   O        15.2027   36.4199   10.3468  O     
24   C        14.4293   35.7520   11.0338  C     
25   C        11.9996   35.8839   11.7519  C     
26   C        11.9278   34.8487   12.7938  C     
27   O        12.6348   33.7131   12.6476  O     
28   C        16.1942   35.1028   12.6605  C     
29   O        16.0972   32.8896   13.3181  O     
30   C        16.7344   33.7406   12.7102  C     
31   C        16.1672   35.7402   14.0856  C     
32   C        14.7633   36.1693   14.5906  C     
33   C        13.8935   35.0573   15.0212  C     
34   O        14.2685   33.7778   14.7707  O     
35   N        19.9388   31.6351   14.1896  N     
36   C        21.1041   31.5869   15.0414  C     
37   C        22.1732   30.8907   14.3386  C     
38   C        20.7541   30.9414   16.4237  C     
39   C        21.7341   31.1609   17.6278  C     
40   C        22.4551   29.8701   18.1016  C     
41   C        22.7478   32.3201   17.4092  C     
42   N        22.0784   29.6161   14.0317  N     
43   O        23.1927   31.4798   14.0096  O     
44   C        17.3385   26.0437   11.0975  C     
45   P        17.0860   25.0057   12.3774  P     
46   F        16.1182   26.5144   10.6676  F     
47   F        17.8159   25.2910   10.0476  F     
48   O        16.7250   23.6906   11.9149  O     
49   O        18.3567   24.8582   13.2377  O     
50   O        15.9321   25.4881   13.2792  O     
51   N         9.3110   28.6165    8.6807  N     
52   O        13.5170   28.4313    8.8439  O     
53   N        11.1819   31.3693    9.3996  N     
54   N        12.8878   34.4309    9.8570  N     
55   O        10.8074   34.7690   13.5505  O     
56   N        14.8720   35.0757   12.0976  N     
57   O        12.8664   35.2751   15.8818  O     
58   H        18.3138   34.2044   11.6556  H     
59   H        19.1620   32.2555   11.1777  H     
60   H        17.2993   30.8668   13.1164  H     
61   H        17.1041   31.0295   11.3781  H     
62   H        20.5618   30.1962   12.0923  H     
63   H        21.4961   28.0353   11.7331  H     
64   H        20.0851   26.1454   11.2997  H     
65   H        16.6891   28.6025   11.6995  H     
66   H        10.0249   29.4068   10.4459  H     
67   H        11.7648   27.9701   10.8604  H     
68   H        10.7251   26.9385    9.8975  H     
69   H        12.8358   32.2761    8.5581  H     
70   H        10.0318   33.1757    7.7097  H     
71   H        11.1797   32.2335    6.7515  H     
72   H        11.5471   33.9162    7.1461  H     
73   H        12.8421   36.4616    9.8771  H     
74   H        12.2039   36.8473   12.2352  H     
75   H        10.9906   35.9580   11.3309  H     
76   H        16.8613   35.7255   12.0383  H     
77   H        16.6178   35.0547   14.8153  H     
78   H        16.7882   36.6436   14.0667  H     
79   H        14.8869   36.8314   15.4549  H     
80   H        14.2550   36.7549   13.8134  H     
81   H        19.2446   30.9947   14.3864  H     
82   H        21.4026   32.6200   15.2471  H     
83   H        19.7829   31.3448   16.7220  H     
84   H        20.6058   29.8714   16.2881  H     
85   H        21.1090   31.4700   18.4690  H     
86   H        21.7280   29.0760   18.2875  H     
87   H        22.9953   30.0614   19.0313  H     
88   H        23.1686   29.5242   17.3549  H     
89   H        23.4842   32.0582   16.6499  H     
90   H        23.2806   32.5381   18.3367  H     
91   H        22.2272   33.2234   17.0962  H     
92   H        22.8032   29.1697   13.5709  H     
93   H        21.2902   29.1150   14.2939  H     
94   H         8.6957   29.4099    8.4947  H     
95   H         8.7853   27.8935    9.1730  H     
96   H         9.6511   28.2378    7.7944  H     
97   H        10.7731   31.4686   10.2779  H     
98   H        13.5997   34.2291    9.2366  H     
99   H        14.2190   34.5367   12.5823  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   30 am
     3    2    3 1
     4    2    5 1
     5    3    4 2
     6    3   35 am
     7    5    6 1
     8    6    7 2
     9    6   11 1
    10    7    8 1
    11    8    9 2
    12    9   10 1
    13   10   11 2
    14   10   44 1
    15   12   14 1
    16   12   15 1
    17   12   51 1
    18   13   14 2
    19   14   53 am
    20   15   16 1
    21   16   17 2
    22   16   52 1
    23   18   20 1
    24   18   21 1
    25   18   53 1
    26   19   21 2
    27   21   54 am
    28   22   24 1
    29   22   25 1
    30   22   54 1
    31   23   24 2
    32   24   56 am
    33   25   26 1
    34   26   27 2
    35   26   55 1
    36   28   30 1
    37   28   31 1
    38   28   56 1
    39   29   30 2
    40   31   32 1
    41   32   33 1
    42   33   34 2
    43   33   57 1
    44   35   36 1
    45   36   37 1
    46   36   38 1
    47   37   42 am
    48   37   43 2
    49   38   39 1
    50   39   40 1
    51   39   41 1
    52   44   45 1
    53   44   46 1
    54   44   47 1
    55   45   48 2
    56   45   49 1
    57   45   50 1
    58    1   58 1
    59    2   59 1
    60    5   60 1
    61    5   61 1
    62    7   62 1
    63    8   63 1
    64    9   64 1
    65   11   65 1
    66   12   66 1
    67   15   67 1
    68   15   68 1
    69   18   69 1
    70   20   70 1
    71   20   71 1
    72   20   72 1
    73   22   73 1
    74   25   74 1
    75   25   75 1
    76   28   76 1
    77   31   77 1
    78   31   78 1
    79   32   79 1
    80   32   80 1
    81   35   81 1
    82   36   82 1
    83   38   83 1
    84   38   84 1
    85   39   85 1
    86   40   86 1
    87   40   87 1
    88   40   88 1
    89   41   89 1
    90   41   90 1
    91   41   91 1
    92   42   92 1
    93   42   93 1
    94   51   94 1
    95   51   95 1
    96   51   96 1
    97   53   97 1
    98   54   98 1
    99   56   99 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2002
  Crash		| -3.7662
  Polar		| 7.9275
  FragIndex	| 1
  FragRMSD	| 0.979

@<TRIPOS>MOLECULE
BindingDB_50341987
 109 110 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.7469   34.5972   13.6317  C     
2    C        12.3781   34.6076   13.3231  C     
3    C        11.9076   35.1562   12.1066  C     
4    C        12.8635   35.6974   11.2106  C     
5    C        14.2341   35.6806   11.5170  C     
6    C        14.7012   35.1493   12.7423  C     
7    C        16.1525   35.2262   13.1212  C     
8    C        16.7409   33.9072   13.3355  C     
9    O        16.1737   33.0989   14.0632  O     
10   N        17.8944   33.5885   12.7565  N     
11   C        18.5831   32.3271   12.7981  C     
12   C        19.8101   32.4954   13.5588  C     
13   N        20.1381   31.6354   14.5261  N     
14   O        20.5824   33.4056   13.2660  O     
15   C        21.3572   31.6226   15.2814  C     
16   C        22.3724   30.8368   14.5821  C     
17   N        22.1490   29.5893   14.2207  N     
18   O        23.4700   31.3180   14.3159  O     
19   C        10.4350   35.2327   11.8337  C     
20   P         9.7860   36.7092   12.2786  P     
21   F        10.1307   35.0297   10.5036  F     
22   F         9.7632   34.2304   12.5014  F     
23   O        10.5712   37.3769   13.4290  O     
24   O         8.4154   36.5844   12.7011  O     
25   O         9.7992   37.6823   11.0801  O     
26   C        18.8879   31.8323   11.3519  C     
27   C        17.6749   31.5064   10.5920  C     
28   O        17.3965   32.1375    9.4290  O     
29   O        16.8503   30.5254   11.0145  O     
30   C        21.0885   31.0834   16.7282  C     
31   C        22.2979   31.1360   17.6074  C     
32   C        22.9397   32.3689   17.8696  C     
33   C        24.1067   32.4184   18.6499  C     
34   C        24.7017   31.2357   19.1610  C     
35   C        24.0245   30.0134   18.9345  C     
36   C        22.8422   29.9624   18.1750  C     
37   C        25.9935   31.2977   19.9155  C     
38   P        25.7690   31.5258   21.5491  P     
39   F        26.7442   30.1560   19.7575  F     
40   F        26.7876   32.3088   19.4259  F     
41   O        25.0344   32.8296   21.8914  O     
42   O        24.9281   30.3879   22.1520  O     
43   O        27.0137   31.5506   22.2734  O     
44   N        16.3038   36.0449   14.2992  N     
45   C        16.4778   37.3637   14.3228  C     
46   C        16.3476   38.0780   15.5820  C     
47   O        16.6376   38.0044   13.2909  O     
48   C        17.5705   37.9870   16.5443  C     
49   C        18.4916   39.2506   16.6031  C     
50   C        19.8782   39.1066   15.9177  C     
51   C        19.8784   39.3342   14.3781  C     
52   C        21.0519   38.6114   13.6495  C     
53   C        20.9954   37.0495   13.7257  C     
54   C        22.2746   36.3685   14.2916  C     
55   C        23.5574   36.5394   13.4156  C     
56   C        24.6005   35.3845   13.5296  C     
57   C        25.5600   35.4130   14.7535  C     
58   C        24.9274   35.0092   16.1130  C     
59   C        25.9399   35.0805   17.2887  C     
60   C        25.4044   35.8522   18.5138  C     
61   H        14.0376   34.2197   14.5366  H     
62   H        11.7225   34.2223   14.0089  H     
63   H        12.5644   36.1254   10.3321  H     
64   H        14.8908   36.0878   10.8519  H     
65   H        16.7136   35.7214   12.3217  H     
66   H        18.3229   34.2846   12.2343  H     
67   H        17.9649   31.5654   13.2907  H     
68   H        19.4953   30.9417   14.7423  H     
69   H        21.6985   32.6600   15.3819  H     
70   H        22.8408   29.0890   13.7552  H     
71   H        21.2895   29.1652   14.4121  H     
72   H        19.4497   32.6028   10.8214  H     
73   H        19.5070   30.9337   11.3939  H     
74   H        20.3093   31.6934   17.1968  H     
75   H        20.6959   30.0584   16.6608  H     
76   H        22.5749   33.2456   17.4807  H     
77   H        24.5344   33.3206   18.8329  H     
78   H        24.3896   29.1358   19.3104  H     
79   H        22.3913   29.0606   18.0055  H     
80   H        16.1620   35.6130   15.1606  H     
81   H        16.0975   39.1269   15.4026  H     
82   H        15.4775   37.6535   16.0849  H     
83   H        17.1583   37.8391   17.5470  H     
84   H        18.1576   37.0851   16.3424  H     
85   H        17.9855   40.1293   16.1989  H     
86   H        18.6860   39.4704   17.6583  H     
87   H        20.5505   39.8482   16.3600  H     
88   H        20.2896   38.1221   16.1494  H     
89   H        18.9351   38.9973   13.9460  H     
90   H        19.9532   40.4145   14.1948  H     
91   H        21.0157   38.9064   12.5927  H     
92   H        21.9994   38.9939   14.0428  H     
93   H        20.1508   36.7314   14.3455  H     
94   H        20.7909   36.6543   12.7289  H     
95   H        22.4481   36.7536   15.3010  H     
96   H        22.0400   35.3081   14.3908  H     
97   H        23.2508   36.5885   12.3666  H     
98   H        24.0317   37.4963   13.6486  H     
99   H        24.0951   34.4144   13.4778  H     
100  H        25.2308   35.4468   12.6360  H     
101  H        26.3785   34.7207   14.5299  H     
102  H        25.9834   36.4210   14.8406  H     
103  H        24.1016   35.6862   16.3223  H     
104  H        24.5244   33.9928   16.0450  H     
105  H        26.1998   34.0597   17.5749  H     
106  H        26.8605   35.5631   16.9574  H     
107  H        25.4473   36.9242   18.3149  H     
108  H        26.0172   35.6243   19.3873  H     
109  H        24.3722   35.5815   18.7201  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   19 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 1
    10    7   44 1
    11    8    9 2
    12    8   10 am
    13   10   11 1
    14   11   12 1
    15   11   26 1
    16   12   13 am
    17   12   14 2
    18   13   15 1
    19   15   16 1
    20   15   30 1
    21   16   17 am
    22   16   18 2
    23   19   20 1
    24   19   21 1
    25   19   22 1
    26   20   23 1
    27   20   24 2
    28   20   25 1
    29   26   27 1
    30   27   28 2
    31   27   29 1
    32   30   31 1
    33   31   32 2
    34   31   36 1
    35   32   33 1
    36   33   34 2
    37   34   35 1
    38   34   37 1
    39   35   36 2
    40   37   38 1
    41   37   39 1
    42   37   40 1
    43   38   41 1
    44   38   42 1
    45   38   43 2
    46   44   45 am
    47   45   46 1
    48   45   47 2
    49   46   48 1
    50   48   49 1
    51   49   50 1
    52   50   51 1
    53   51   52 1
    54   52   53 1
    55   53   54 1
    56   54   55 1
    57   55   56 1
    58   56   57 1
    59   57   58 1
    60   58   59 1
    61   59   60 1
    62    1   61 1
    63    2   62 1
    64    4   63 1
    65    5   64 1
    66    7   65 1
    67   10   66 1
    68   11   67 1
    69   13   68 1
    70   15   69 1
    71   17   70 1
    72   17   71 1
    73   26   72 1
    74   26   73 1
    75   30   74 1
    76   30   75 1
    77   32   76 1
    78   33   77 1
    79   35   78 1
    80   36   79 1
    81   44   80 1
    82   46   81 1
    83   46   82 1
    84   48   83 1
    85   48   84 1
    86   49   85 1
    87   49   86 1
    88   50   87 1
    89   50   88 1
    90   51   89 1
    91   51   90 1
    92   52   91 1
    93   52   92 1
    94   53   93 1
    95   53   94 1
    96   54   95 1
    97   54   96 1
    98   55   97 1
    99   55   98 1
   100   56   99 1
   101   56  100 1
   102   57  101 1
   103   57  102 1
   104   58  103 1
   105   58  104 1
   106   59  105 1
   107   59  106 1
   108   60  107 1
   109   60  108 1
   110   60  109 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 19.3994
  Crash		| -2.0561
  Polar		| 13.8939
  FragIndex	| 1
  FragRMSD	| 0.629

@<TRIPOS>MOLECULE
BindingDB_50379185
 29 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        18.1821   33.2695   13.2356  N     
2    C        17.0109   33.7869   12.5079  C     
3    C        17.4835   34.3307   11.2179  C     
4    O        18.4469   35.2840   11.1748  O     
5    O        17.0530   33.8190   10.0441  O     
6    C        16.2265   34.8422   13.3452  C     
7    C        14.7966   34.9755   12.9313  C     
8    C        13.7803   34.3700   13.7014  C     
9    C        14.4177   35.6902   11.7736  C     
10   C        12.4277   34.5027   13.3413  C     
11   C        13.0622   35.8202   11.4125  C     
12   C        12.0311   35.2488   12.2063  C     
13   C        10.5769   35.4306   11.8848  C     
14   F        10.3589   35.8473   10.5916  F     
15   F         9.9115   34.2304   11.9873  F     
16   P         9.8407   36.5389   12.8902  P     
17   O         9.9086   36.1400   14.2740  O     
18   O        10.5048   37.9241   12.7721  O     
19   O         8.3431   36.7122   12.5616  O     
20   H        18.6718   32.5809   12.6587  H     
21   H        17.8763   32.8122   14.0949  H     
22   H        18.8237   34.0304   13.4707  H     
23   H        16.3643   32.9241   12.3306  H     
24   H        16.2736   34.5456   14.3965  H     
25   H        16.7175   35.8209   13.2959  H     
26   H        14.0179   33.8180   14.5289  H     
27   H        15.1314   36.1261   11.1800  H     
28   H        11.7241   34.0466   13.9265  H     
29   H        12.8341   36.3526   10.5724  H     
@<TRIPOS>BOND
     1    2    1 1
     2    2    3 1
     3    2    6 1
     4    3    4 2
     5    3    5 1
     6    6    7 1
     7    7    8 2
     8    7    9 1
     9    8   10 1
    10    9   11 2
    11   10   12 2
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   13   15 1
    16   13   16 1
    17   16   17 2
    18   16   18 1
    19   16   19 1
    20    1   20 1
    21    1   21 1
    22    1   22 1
    23    2   23 1
    24    6   24 1
    25    6   25 1
    26    8   26 1
    27    9   27 1
    28   10   28 1
    29   11   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.4968
  Crash		| -0.4032
  Polar		| 3.2537
  FragIndex	| 1
  FragRMSD	| 0.349