@<TRIPOS>MOLECULE
BindingDB_13990
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.4247   30.3697   20.8170  C     
2    C        34.8523   29.4218   22.2492  C     
3    C        34.7675   30.3090   21.1847  C     
4    O        32.7727   29.5496   21.6823  O     
5    N        33.6089   28.9984   22.5211  N     
6    C        36.0131   29.0262   22.9267  C     
7    O        37.1127   29.8077   22.9071  O     
8    O        36.0309   27.9210   23.7047  O     
9    C        32.7691   31.1178   19.7932  C     
10   C        33.4536   31.8166   18.7655  C     
11   C        32.7376   32.5293   17.7875  C     
12   C        31.3353   32.5706   17.8208  C     
13   C        30.6045   31.8997   18.8316  C     
14   C        31.3511   31.1676   19.7926  C     
15   F        34.7550   31.8131   18.6532  F     
16   C        29.2021   31.9845   18.8225  C     
17   C        28.3616   31.6454   19.8198  C     
18   C        26.9183   31.7824   19.7286  C     
19   O        26.4230   30.8371   18.7541  O     
20   C        25.0571   30.7439   18.7095  C     
21   C        24.3538   29.7289   19.4196  C     
22   C        24.3657   31.6401   17.8683  C     
23   C        22.9686   31.5870   17.7692  C     
24   C        22.2539   30.6427   18.5204  C     
25   C        22.9331   29.7240   19.3471  C     
26   C        25.0555   28.7409   20.1721  C     
27   O        26.0268   29.0902   21.0476  O     
28   O        24.8635   27.4089   19.9587  O     
29   C        25.5639   26.3507   20.6262  C     
30   O        22.1918   28.8590   20.0904  O     
31   H        35.5547   30.8097   20.7697  H     
32   H        33.2359   33.0190   17.0401  H     
33   H        30.8523   33.1103   17.0966  H     
34   H        30.8509   30.6446   20.5092  H     
35   H        28.7766   32.3685   18.0025  H     
36   H        28.7233   31.2995   20.6769  H     
37   H        26.4741   31.6151   20.7252  H     
38   H        26.6726   32.7957   19.4099  H     
39   H        24.8790   32.3365   17.3254  H     
40   H        22.4714   32.2398   17.1594  H     
41   H        21.2342   30.6284   18.4640  H     
42   H        26.6423   26.4631   20.4926  H     
43   H        25.2627   25.3897   20.2049  H     
44   H        25.3326   26.3597   21.6932  H     
45   H        21.8374   29.3676   20.8524  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   10   15 1
    14   11   12 2
    15   12   13 1
    16   13   14 2
    17   13   16 1
    18   16   17 2
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   20   21 1
    23   20   22 2
    24   21   25 2
    25   21   26 1
    26   22   23 1
    27   23   24 2
    28   24   25 1
    29   25   30 1
    30   26   27 2
    31   26   28 1
    32   28   29 1
    33    3   31 1
    34   11   32 1
    35   12   33 1
    36   14   34 1
    37   16   35 1
    38   17   36 1
    39   18   37 1
    40   18   38 1
    41   22   39 1
    42   23   40 1
    43   24   41 1
    44   29   42 1
    45   29   43 1
    46   29   44 1
    47   30   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.7555
  Crash		| -0.8587
  Polar		| 9.0172
  FragIndex	| 1
  FragRMSD	| 0.155

@<TRIPOS>MOLECULE
BindingDB_13991
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.4168   30.4194   21.0086  C     
2    C        34.8910   29.4295   22.3427  C     
3    C        34.7721   30.3409   21.3050  C     
4    O        32.7853   29.5944   21.8812  O     
5    N        33.6553   29.0181   22.6648  N     
6    C        36.0742   29.0073   22.9485  C     
7    O        37.1818   29.7695   22.8651  O     
8    O        36.1066   27.8995   23.7198  O     
9    C        32.7573   31.1825   20.0095  C     
10   C        33.4692   31.8854   19.0050  C     
11   C        32.7832   32.5868   17.9988  C     
12   C        31.3805   32.6039   17.9871  C     
13   C        30.6450   31.9139   18.9767  C     
14   C        31.3418   31.2220   19.9864  C     
15   C        28.4632   31.4482   18.0963  C     
16   C        27.0527   31.7412   18.1509  C     
17   O        26.2743   30.5780   18.4870  O     
18   C        24.8938   30.6626   18.6134  C     
19   C        24.2537   29.6891   19.4332  C     
20   C        24.0811   31.6005   17.9179  C     
21   C        22.6808   31.5667   18.0146  C     
22   C        22.0623   30.6069   18.8270  C     
23   C        22.8388   29.6732   19.5392  C     
24   C        25.0177   28.7361   20.1473  C     
25   O        25.9438   29.1580   21.0476  O     
26   O        24.8471   27.4042   19.9097  O     
27   C        25.5823   26.3548   20.5537  C     
28   O        22.2007   28.7867   20.3502  O     
29   N        29.2840   31.9294   19.0207  N     
30   O        28.8802   30.7888   17.1484  O     
31   H        35.5358   30.8423   20.8509  H     
32   H        34.4926   31.8778   18.9801  H     
33   H        33.3015   33.0837   17.2712  H     
34   H        30.8970   33.1374   17.2654  H     
35   H        30.8068   30.7183   20.6952  H     
36   H        26.8773   32.5324   18.8908  H     
37   H        26.7466   32.1097   17.1641  H     
38   H        24.4866   32.3254   17.3252  H     
39   H        22.1168   32.2436   17.4937  H     
40   H        21.0452   30.5977   18.9004  H     
41   H        26.6544   26.4905   20.3925  H     
42   H        25.2839   25.3941   20.1284  H     
43   H        25.3758   26.3504   21.6284  H     
44   H        21.3037   28.6492   19.9566  H     
45   H        28.8732   32.3166   19.8126  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 am
    19   15   30 2
    20   16   17 1
    21   17   18 1
    22   18   19 1
    23   18   20 2
    24   19   23 2
    25   19   24 1
    26   20   21 1
    27   21   22 2
    28   22   23 1
    29   23   28 1
    30   24   25 2
    31   24   26 1
    32   26   27 1
    33    3   31 1
    34   10   32 1
    35   11   33 1
    36   12   34 1
    37   14   35 1
    38   16   36 1
    39   16   37 1
    40   20   38 1
    41   21   39 1
    42   22   40 1
    43   27   41 1
    44   27   42 1
    45   27   43 1
    46   28   44 1
    47   29   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.2793
  Crash		| -1.3677
  Polar		| 8.9829
  FragIndex	| 1
  FragRMSD	| 0.695

@<TRIPOS>MOLECULE
BindingDB_13992
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.2334   30.3629   20.9565  C     
2    C        34.7405   29.4114   22.2788  C     
3    C        34.5863   30.3421   21.2565  C     
4    O        32.6466   29.4828   21.8075  O     
5    N        33.5292   28.9289   22.5878  N     
6    C        35.9279   29.0153   22.9039  C     
7    O        37.0196   29.8178   22.8477  O     
8    O        36.0054   27.8585   23.5915  O     
9    C        32.5049   31.1111   19.9976  C     
10   C        33.1176   31.9888   19.0715  C     
11   C        32.3325   32.7207   18.1612  C     
12   C        30.9292   32.5877   18.1657  C     
13   C        30.2823   31.7037   19.0626  C     
14   C        31.0967   30.9961   19.9745  C     
15   C        28.0676   30.4191   19.7627  C     
16   C        26.9179   30.8087   20.7304  C     
17   O        26.5123   29.6301   21.4653  O     
18   C        25.2218   29.5898   21.9282  C     
19   C        24.5092   28.3641   21.8653  C     
20   C        24.5903   30.7520   22.4261  C     
21   C        23.2494   30.7110   22.8304  C     
22   C        22.5314   29.5075   22.7558  C     
23   C        23.1508   28.3392   22.2677  C     
24   C        25.1504   27.1944   21.3932  C     
25   O        25.8133   26.3886   22.2546  O     
26   O        25.1161   26.8766   20.0723  O     
27   C        25.7492   25.7515   19.4549  C     
28   O        22.4401   27.1848   22.2424  O     
29   C        28.7810   31.6478   19.0925  C     
30   O        27.5431   29.5355   18.7524  O     
31   H        35.3258   30.8835   20.8129  H     
32   H        34.1373   32.1111   19.0541  H     
33   H        32.7838   33.3579   17.5000  H     
34   H        30.3820   33.1559   17.5088  H     
35   H        30.6605   30.3821   20.6556  H     
36   H        28.7662   29.8283   20.3545  H     
37   H        27.2760   31.5470   21.4572  H     
38   H        26.1056   31.2615   20.1473  H     
39   H        25.1018   31.6390   22.4769  H     
40   H        22.7850   31.5616   23.1594  H     
41   H        21.5536   29.4886   23.0552  H     
42   H        26.8215   25.7634   19.6497  H     
43   H        25.5858   25.8012   18.3788  H     
44   H        25.3182   24.8231   19.8333  H     
45   H        21.7461   27.2701   22.9337  H     
46   H        28.4590   32.5821   19.5748  H     
47   H        28.4209   31.7177   18.0581  H     
48   H        27.9032   28.6525   18.9805  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 1
    19   15   30 1
    20   16   17 1
    21   17   18 1
    22   18   19 1
    23   18   20 2
    24   19   23 2
    25   19   24 1
    26   20   21 1
    27   21   22 2
    28   22   23 1
    29   23   28 1
    30   24   25 2
    31   24   26 1
    32   26   27 1
    33    3   31 1
    34   10   32 1
    35   11   33 1
    36   12   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   20   39 1
    42   21   40 1
    43   22   41 1
    44   27   42 1
    45   27   43 1
    46   27   44 1
    47   28   45 1
    48   29   46 1
    49   29   47 1
    50   30   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.3937
  Crash		| -1.5641
  Polar		| 10.4825
  FragIndex	| 1
  FragRMSD	| 0.455

@<TRIPOS>MOLECULE
BindingDB_13993
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.4564   30.4158   20.9232  C     
2    C        34.9007   29.4257   22.2880  C     
3    C        34.8039   30.3132   21.2258  C     
4    O        32.8081   29.6182   21.8070  O     
5    N        33.6572   29.0420   22.6076  N     
6    C        36.0619   28.9936   22.9248  C     
7    O        36.0757   27.8696   23.6754  O     
8    O        37.1541   29.7828   22.9345  O     
9    C        32.8059   31.1452   19.9036  C     
10   C        33.4997   31.8552   18.8787  C     
11   C        32.7967   32.4988   17.8445  C     
12   C        31.3856   32.4975   17.8357  C     
13   C        30.6654   31.8749   18.8810  C     
14   C        31.3932   31.2031   19.8823  C     
15   C        28.4153   31.3007   19.7784  C     
16   C        26.9367   31.6939   19.5586  C     
17   O        26.3515   30.8012   18.5851  O     
18   C        24.9804   30.7487   18.6411  C     
19   C        24.3118   29.7446   19.3953  C     
20   C        24.2396   31.6687   17.8735  C     
21   C        22.8365   31.6419   17.8880  C     
22   C        22.1673   30.6774   18.6609  C     
23   C        22.8954   29.7286   19.4100  C     
24   C        25.0472   28.7820   20.1200  C     
25   O        26.0113   29.1722   20.9869  O     
26   O        24.8419   27.4547   19.8937  O     
27   C        25.5869   26.3840   20.4983  C     
28   O        22.2084   28.8254   20.1567  O     
29   N        29.3043   31.9319   18.8480  N     
30   H        35.5853   30.7756   20.7555  H     
31   H        34.5283   31.8694   18.8635  H     
32   H        33.3157   32.9599   17.0970  H     
33   H        30.8922   32.9758   17.0844  H     
34   H        30.8753   30.7162   20.6200  H     
35   H        28.6952   31.6067   20.7848  H     
36   H        28.5122   30.2140   19.7080  H     
37   H        26.4333   31.6285   20.5267  H     
38   H        26.8701   32.7323   19.2033  H     
39   H        24.7191   32.3723   17.3111  H     
40   H        22.3021   32.3166   17.3428  H     
41   H        21.1363   30.6662   18.6748  H     
42   H        26.6612   26.5064   20.3174  H     
43   H        25.2651   25.4374   20.0626  H     
44   H        25.4037   26.3613   21.5764  H     
45   H        21.8276   29.3390   20.9049  H     
46   H        28.9038   32.4636   18.1343  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   18   20 2
    23   19   23 2
    24   19   24 1
    25   20   21 1
    26   21   22 2
    27   22   23 1
    28   23   28 1
    29   24   25 2
    30   24   26 1
    31   26   27 1
    32    3   30 1
    33   10   31 1
    34   11   32 1
    35   12   33 1
    36   14   34 1
    37   15   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   20   39 1
    42   21   40 1
    43   22   41 1
    44   27   42 1
    45   27   43 1
    46   27   44 1
    47   28   45 1
    48   29   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.7401
  Crash		| -0.9214
  Polar		| 9.2743
  FragIndex	| 1
  FragRMSD	| 0.218

@<TRIPOS>MOLECULE
BindingDB_13994
 48 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.2903   30.2757   20.8826  C     
2    C        34.7976   29.3884   22.2615  C     
3    C        34.6359   30.3126   21.2393  C     
4    O        32.7124   29.3645   21.7011  O     
5    N        33.5953   28.8454   22.5075  N     
6    C        35.9809   29.0302   22.9173  C     
7    O        37.0874   29.7919   22.8025  O     
8    O        36.0162   27.9627   23.7473  O     
9    C        32.5898   30.9924   19.8771  C     
10   C        33.2209   31.9671   19.0705  C     
11   C        32.5012   32.6505   18.0769  C     
12   C        31.1396   32.3825   17.8741  C     
13   C        30.4808   31.4148   18.6634  C     
14   C        31.2175   30.7205   19.6493  C     
15   C        27.0564   29.5019   19.1636  C     
16   O        25.6718   29.9085   19.0631  O     
17   C        25.1058   30.5299   20.1491  C     
18   C        24.4577   29.8131   21.1910  C     
19   C        24.9808   31.9350   20.0869  C     
20   C        24.2853   32.6388   21.0807  C     
21   C        23.6800   31.9360   22.1323  C     
22   C        23.7588   30.5315   22.1938  C     
23   C        24.4136   28.4049   21.1943  C     
24   O        23.2013   27.7949   21.1901  O     
25   O        25.5549   27.6716   21.2731  O     
26   C        25.6195   26.2455   21.2747  C     
27   O        23.1598   29.8854   23.2267  O     
28   C        28.1016   30.6047   19.4955  C     
29   C        29.0775   31.0440   18.3693  C     
30   C        27.9913   32.0066   18.8653  C     
31   H        35.3717   30.8892   20.8274  H     
32   H        34.2109   32.1895   19.1896  H     
33   H        32.9703   33.3369   17.4887  H     
34   H        30.6350   32.8806   17.1360  H     
35   H        30.7430   29.9892   20.1880  H     
36   H        27.1729   28.7083   19.8943  H     
37   H        27.2956   29.0618   18.1905  H     
38   H        25.3806   32.4562   19.3076  H     
39   H        24.2103   33.6594   21.0223  H     
40   H        23.1769   32.4535   22.8509  H     
41   H        25.0300   25.8245   22.1003  H     
42   H        26.6603   25.9392   21.3882  H     
43   H        25.2440   25.8597   20.3249  H     
44   H        22.2831   30.3141   23.3370  H     
45   H        28.5004   30.6266   20.5130  H     
46   H        28.8694   30.6987   17.3523  H     
47   H        27.1410   32.1646   18.1961  H     
48   H        28.2984   32.8159   19.5324  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   28 1
    19   16   17 1
    20   17   18 1
    21   17   19 2
    22   18   22 2
    23   18   23 1
    24   19   20 1
    25   20   21 2
    26   21   22 1
    27   22   27 1
    28   23   24 2
    29   23   25 1
    30   25   26 1
    31   28   29 1
    32   28   30 1
    33   29   30 1
    34    3   31 1
    35   10   32 1
    36   11   33 1
    37   12   34 1
    38   14   35 1
    39   15   36 1
    40   15   37 1
    41   19   38 1
    42   20   39 1
    43   21   40 1
    44   26   41 1
    45   26   42 1
    46   26   43 1
    47   27   44 1
    48   28   45 1
    49   29   46 1
    50   30   47 1
    51   30   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 12.5153
  Crash		| -1.2399
  Polar		| 8.3826
  FragIndex	| 1
  FragRMSD	| 0.453

@<TRIPOS>MOLECULE
BindingDB_13995
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.9240   31.4693   19.8496  C     
2    C        26.7579   31.6776   20.2697  C     
3    O        28.7108   31.4329   21.1819  O     
4    N        27.4339   31.5598   21.4238  N     
5    C        25.3553   31.7838   20.2017  C     
6    O        24.7099   31.9827   19.0358  O     
7    O        24.6208   31.6770   21.3373  O     
8    C        30.1198   31.2395   19.1379  C     
9    C        30.0738   31.2326   17.7184  C     
10   C        31.2402   30.8820   17.0084  C     
11   C        32.4160   30.5285   17.6860  C     
12   C        32.4802   30.5393   19.0970  C     
13   C        31.3221   30.9163   19.8189  C     
14   C        36.0604   30.3192   19.1563  C     
15   O        36.1145   29.6706   17.8543  O     
16   C        35.7760   30.2540   16.6393  C     
17   C        35.7934   29.4563   15.4508  C     
18   C        35.3467   31.5978   16.5418  C     
19   C        34.9432   32.1506   15.3160  C     
20   C        34.9695   31.3668   14.1522  C     
21   C        35.3993   30.0362   14.2102  C     
22   C        36.1528   28.0798   15.4916  C     
23   O        37.3491   27.6877   15.9899  O     
24   O        35.2851   27.1432   15.0278  O     
25   C        35.4779   25.7330   14.9543  C     
26   O        35.4429   29.3649   13.0267  O     
27   C        34.7827   30.9444   19.4467  C     
28   C        33.6904   30.2070   19.6989  C     
29   C        27.6907   31.6251   19.2362  C     
30   C        27.5072   31.5646   17.7731  C     
31   C        28.8404   31.6170   16.9661  C     
32   H        31.2307   30.8583   15.9805  H     
33   H        33.2272   30.2594   17.1272  H     
34   H        31.3503   30.9094   20.8437  H     
35   H        36.2821   29.5663   19.9183  H     
36   H        36.8559   31.0697   19.2057  H     
37   H        35.2955   32.1865   17.3695  H     
38   H        34.6316   33.1212   15.2664  H     
39   H        34.6780   31.7754   13.2629  H     
40   H        36.3330   25.5036   14.3120  H     
41   H        34.5867   25.2697   14.5359  H     
42   H        35.6420   25.3360   15.9539  H     
43   H        36.3537   29.4758   12.6832  H     
44   H        34.6696   31.8988   19.1881  H     
45   H        33.8256   29.2488   19.9325  H     
46   H        26.9915   30.6260   17.5547  H     
47   H        26.8602   32.3841   17.4570  H     
48   H        28.9896   32.6387   16.6056  H     
49   H        28.7249   30.9728   16.0860  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   29 2
     4    2    4 2
     5    2    5 1
     6    2   29 1
     7    3    4 1
     8    5    6 2
     9    5    7 1
    10    8    9 2
    11    8   13 1
    12    9   10 1
    13    9   31 1
    14   10   11 2
    15   11   12 1
    16   12   13 2
    17   12   28 1
    18   14   15 1
    19   14   27 1
    20   15   16 1
    21   16   17 1
    22   16   18 2
    23   17   21 2
    24   17   22 1
    25   18   19 1
    26   19   20 2
    27   20   21 1
    28   21   26 1
    29   22   23 2
    30   22   24 1
    31   24   25 1
    32   27   28 2
    33   29   30 1
    34   30   31 1
    35   10   32 1
    36   11   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   18   37 1
    41   19   38 1
    42   20   39 1
    43   25   40 1
    44   25   41 1
    45   25   42 1
    46   26   43 1
    47   27   44 1
    48   28   45 1
    49   30   46 1
    50   30   47 1
    51   31   48 1
    52   31   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.8283
  Crash		| -2.4016
  Polar		| 1.3519
  FragIndex	| 1
  FragRMSD	| 1.150

@<TRIPOS>MOLECULE
BindingDB_13997
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.2752   30.3820   20.7860  C     
2    C        34.7695   29.4403   22.1494  C     
3    O        32.6613   29.7192   21.7947  O     
4    N        33.5330   29.1703   22.5893  N     
5    C        35.9228   29.0246   22.8368  C     
6    O        37.0098   29.8334   22.8767  O     
7    O        35.9468   27.8860   23.5591  O     
8    C        32.5122   31.1096   19.8206  C     
9    C        33.1033   32.0362   18.9245  C     
10   C        32.3164   32.8109   18.0594  C     
11   C        30.9177   32.7259   18.1068  C     
12   C        30.2868   31.8100   18.9741  C     
13   C        31.0950   30.9951   19.8070  C     
14   C        26.7166   30.6861   18.7387  C     
15   O        26.0555   29.5637   18.1089  O     
16   C        26.4011   28.2970   18.5083  C     
17   C        25.9053   27.6905   19.6946  C     
18   C        27.2259   27.5593   17.6355  C     
19   C        27.5785   26.2333   17.9376  C     
20   C        27.1035   25.6370   19.1181  C     
21   C        26.2756   26.3556   20.0010  C     
22   C        25.0528   28.4051   20.5524  C     
23   O        23.7151   28.3850   20.3272  O     
24   O        25.6025   29.2261   21.4856  O     
25   C        24.8608   30.0808   22.3628  C     
26   O        25.8434   25.6947   21.1110  O     
27   C        28.1714   30.6749   18.7149  C     
28   C        28.8991   31.7690   19.0117  C     
29   C        34.6534   30.1876   20.9726  C     
30   C        35.7429   30.5598   20.0413  C     
31   O        36.9883   29.9469   20.3476  O     
32   H        34.1083   32.1956   18.9098  H     
33   H        32.7549   33.4645   17.4100  H     
34   H        30.3651   33.3298   17.4914  H     
35   H        30.6345   30.3419   20.4484  H     
36   H        26.3604   31.5635   18.1950  H     
37   H        26.3866   30.7951   19.7736  H     
38   H        27.5752   27.9877   16.7735  H     
39   H        28.1719   25.7017   17.2953  H     
40   H        27.3536   24.6694   19.3251  H     
41   H        24.2189   30.7546   21.7913  H     
42   H        25.5514   30.6811   22.9515  H     
43   H        24.2482   29.4807   23.0373  H     
44   H        25.4584   26.3630   21.7157  H     
45   H        28.6361   29.8426   18.4313  H     
46   H        28.4210   32.6299   19.1732  H     
47   H        35.4743   30.2497   19.0310  H     
48   H        35.8880   31.6381   20.0522  H     
49   H        37.4466   29.7970   19.4922  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   29 2
     4    2    4 2
     5    2    5 1
     6    2   29 1
     7    3    4 1
     8    5    6 2
     9    5    7 1
    10    8    9 2
    11    8   13 1
    12    9   10 1
    13   10   11 2
    14   11   12 1
    15   12   13 2
    16   12   28 1
    17   14   15 1
    18   14   27 1
    19   15   16 1
    20   16   17 1
    21   16   18 2
    22   17   21 2
    23   17   22 1
    24   18   19 1
    25   19   20 2
    26   20   21 1
    27   21   26 1
    28   22   23 2
    29   22   24 1
    30   24   25 1
    31   27   28 2
    32   29   30 1
    33   30   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   14   37 1
    40   18   38 1
    41   19   39 1
    42   20   40 1
    43   25   41 1
    44   25   42 1
    45   25   43 1
    46   26   44 1
    47   27   45 1
    48   28   46 1
    49   30   47 1
    50   30   48 1
    51   31   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.5548
  Crash		| -1.4113
  Polar		| 11.4207
  FragIndex	| 1
  FragRMSD	| 0.589

@<TRIPOS>MOLECULE
BindingDB_50133280
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.7981   29.4437   22.2238  C     
2    N        33.5566   29.0208   22.5040  N     
3    C        34.7086   30.3358   21.1630  C     
4    C        33.3631   30.3987   20.8148  C     
5    C        24.3764   29.6672   19.5658  C     
6    O        32.7137   29.5775   21.6774  O     
7    C        35.9566   29.0384   22.8958  C     
8    C        25.1475   28.7538   20.3509  C     
9    C        32.7163   31.1488   19.7958  C     
10   C        22.9537   29.6694   19.6095  C     
11   C        25.0179   30.6171   18.7161  C     
12   C        31.3037   31.1324   19.7179  C     
13   O        37.0416   29.8387   22.9147  O     
14   O        26.3964   29.0782   20.7658  O     
15   C        29.1854   31.8799   18.6812  C     
16   C        28.3638   31.6611   19.7266  C     
17   C        30.5855   31.8707   18.7423  C     
18   O        35.9627   27.9341   23.6766  O     
19   O        24.6750   27.5299   20.7173  O     
20   O        22.2610   28.8290   20.4226  O     
21   O        26.3822   30.7508   18.6536  O     
22   C        33.4260   31.9132   18.8415  C     
23   C        22.8586   31.4583   17.9506  C     
24   C        32.7404   32.6201   17.8382  C     
25   C        26.9153   31.6157   19.6821  C     
26   C        22.2092   30.5622   18.8104  C     
27   C        24.2588   31.4869   17.9068  C     
28   C        31.3357   32.5983   17.7879  C     
29   C        25.3647   26.5716   21.5293  C     
30   H        35.4862   30.8321   20.7238  H     
31   H        30.7858   30.5483   20.3764  H     
32   H        28.7680   32.1233   17.8114  H     
33   H        28.7622   31.5442   20.6294  H     
34   H        22.4109   29.1335   21.3420  H     
35   H        34.4469   31.9518   18.8529  H     
36   H        22.3136   32.1029   17.3731  H     
37   H        33.2648   33.1506   17.1405  H     
38   H        26.5844   31.2751   20.6699  H     
39   H        26.5511   32.6363   19.5368  H     
40   H        21.1868   30.5604   18.8457  H     
41   H        24.7239   32.1605   17.2959  H     
42   H        30.8650   33.1353   17.0537  H     
43   H        26.2997   26.2728   21.0523  H     
44   H        24.7416   25.6894   21.6577  H     
45   H        25.5769   26.9936   22.5128  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    3    4 2
     6    4    6 1
     7    4    9 1
     8    5    8 1
     9    5   10 2
    10    5   11 1
    11    7   13 2
    12    7   18 1
    13    8   14 2
    14    8   19 1
    15    9   12 2
    16    9   22 1
    17   10   20 1
    18   10   26 1
    19   11   21 1
    20   11   27 2
    21   12   17 1
    22   15   16 2
    23   15   17 1
    24   16   25 1
    25   17   28 2
    26   19   29 1
    27   21   25 1
    28   22   24 2
    29   23   26 2
    30   23   27 1
    31   24   28 1
    32    3   30 1
    33   12   31 1
    34   15   32 1
    35   16   33 1
    36   20   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
    40   25   38 1
    41   25   39 1
    42   26   40 1
    43   27   41 1
    44   28   42 1
    45   29   43 1
    46   29   44 1
    47   29   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.2468
  Crash		| -1.1896
  Polar		| 8.7517
  FragIndex	| 1
  FragRMSD	| 0.345

@<TRIPOS>MOLECULE
BindingDB_50133281
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.8107   29.4510   22.2957  C     
2    N        33.5707   28.9988   22.5878  N     
3    C        34.6925   30.3546   21.2442  C     
4    C        33.3412   30.3817   20.9051  C     
5    O        32.7131   29.5432   21.7703  O     
6    C        35.9884   29.0373   22.9200  C     
7    C        32.6703   31.0892   19.8730  C     
8    O        37.1110   29.7846   22.8492  O     
9    C        33.3349   32.0140   19.0326  C     
10   C        31.2914   30.8529   19.6371  C     
11   O        36.0011   27.9383   23.7091  O     
12   C        31.2914   32.4168   17.7680  C     
13   C        32.6535   32.6641   17.9905  C     
14   C        30.6056   31.5079   18.5901  C     
15   Br       30.4000   33.2902   16.3870  Br    
16   H        35.4459   30.8688   20.7805  H     
17   H        34.3265   32.2197   19.1581  H     
18   H        30.7785   30.1800   20.2179  H     
19   H        33.1544   33.3158   17.3807  H     
20   H        29.6111   31.3195   18.4393  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    6 1
     4    2    5 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    6    8 2
     9    6   11 1
    10    7    9 1
    11    7   10 2
    12    9   13 2
    13   10   14 1
    14   12   13 1
    15   12   14 2
    16   12   15 1
    17    3   16 1
    18    9   17 1
    19   10   18 1
    20   13   19 1
    21   14   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1821
  Crash		| -0.5051
  Polar		| 6.5452
  FragIndex	| 1
  FragRMSD	| 0.301