@<TRIPOS>MOLECULE
BindingDB_14776
 67 70 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.1536   66.0452   84.9239  C     
2    C         0.1451   65.1262   86.8582  C     
3    N         0.9973   65.9649   86.2823  N     
4    N         0.4065   65.2075   84.1518  N     
5    O         0.0658   65.0863   88.0762  O     
6    C         2.0326   66.9908   84.3459  C     
7    C         4.1487   68.2221   84.3052  C     
8    C         3.6672   69.0216   83.2422  C     
9    C         2.3758   68.8123   82.7219  C     
10   C         1.5817   67.7737   83.2550  C     
11   C         3.3419   67.1928   84.8581  C     
12   C         4.9678   66.5932   86.5930  C     
13   C         5.1327   65.5206   87.7126  C     
14   O         3.7749   66.3170   85.8426  O     
15   C         2.9174   72.8558   83.4911  C     
16   C         4.1114   72.8559   81.3233  C     
17   C         2.8789   72.2146   80.6427  C     
18   C         1.7181   72.1414   82.8160  C     
19   N         2.1507   71.4566   81.6276  N     
20   N         3.7548   73.6552   82.5377  N     
21   S         1.7943   69.8127   81.4130  S     
22   O         2.5531   69.2271   80.1430  O     
23   O         0.2410   69.6087   81.0962  O     
24   C         3.2265   75.0330   82.2494  C     
25   C         3.7236   76.0491   83.2995  C     
26   C        -0.6090   64.2927   86.0459  C     
27   C        -1.1858   63.4027   84.1393  C     
28   C        -1.5538   63.2995   86.2887  C     
29   N        -0.4281   64.3569   84.7117  N     
30   N        -1.8809   62.7608   85.0983  N     
31   C        -2.0858   62.8636   87.5891  C     
32   C        -1.1654   63.0054   82.7150  C     
33   C        -2.5555   62.8940   82.0347  C     
34   C        -3.2327   64.2493   81.7351  C     
35   H         1.5225   66.5531   86.8488  H     
36   H         5.0986   68.3852   84.6325  H     
37   H         4.2622   69.7641   82.8779  H     
38   H         0.6464   67.6174   82.8721  H     
39   H         4.9213   67.5702   87.0806  H     
40   H         5.8469   66.5466   85.9482  H     
41   H         4.2612   65.5152   88.3663  H     
42   H         6.0213   65.7372   88.3072  H     
43   H         5.2404   64.5301   87.2673  H     
44   H         2.5389   73.4750   84.3083  H     
45   H         3.5586   72.0951   83.9459  H     
46   H         4.7898   72.0540   81.6256  H     
47   H         4.6575   73.4623   80.5985  H     
48   H         2.2254   72.9965   80.2438  H     
49   H         3.2171   71.6128   79.7940  H     
50   H         1.2581   71.4604   83.5388  H     
51   H         0.9596   72.8750   82.5378  H     
52   H         4.6465   73.7942   83.0222  H     
53   H         3.5734   75.3924   81.2767  H     
54   H         2.1327   75.0477   82.2225  H     
55   H         3.3451   75.7980   84.2900  H     
56   H         3.3857   77.0514   83.0354  H     
57   H         4.8223   76.0515   83.3234  H     
58   H        -1.2784   62.4494   88.1990  H     
59   H        -2.8557   62.0971   87.4570  H     
60   H        -2.5298   63.7117   88.1166  H     
61   H        -0.5461   63.6992   82.1435  H     
62   H        -0.6810   62.0245   82.6661  H     
63   H        -2.4204   62.3686   81.0849  H     
64   H        -3.2182   62.2884   82.6581  H     
65   H        -3.5122   64.7429   82.6663  H     
66   H        -4.1378   64.0848   81.1462  H     
67   H        -2.5625   64.8997   81.1711  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 2
     3    1    6 1
     4    2    3 1
     5    2    5 2
     6    2   26 1
     7    4   29 1
     8    6   10 2
     9    6   11 1
    10    7    8 1
    11    7   11 2
    12    8    9 2
    13    9   10 1
    14    9   21 1
    15   11   14 1
    16   12   13 1
    17   12   14 1
    18   15   18 1
    19   15   20 1
    20   16   17 1
    21   16   20 1
    22   17   19 1
    23   18   19 1
    24   19   21 1
    25   20   24 1
    26   21   22 2
    27   21   23 2
    28   24   25 1
    29   26   28 2
    30   26   29 1
    31   27   29 1
    32   27   30 2
    33   27   32 1
    34   28   30 1
    35   28   31 1
    36   32   33 1
    37   33   34 1
    38    3   35 1
    39    7   36 1
    40    8   37 1
    41   10   38 1
    42   12   39 1
    43   12   40 1
    44   13   41 1
    45   13   42 1
    46   13   43 1
    47   15   44 1
    48   15   45 1
    49   16   46 1
    50   16   47 1
    51   17   48 1
    52   17   49 1
    53   18   50 1
    54   18   51 1
    55   20   52 1
    56   24   53 1
    57   24   54 1
    58   25   55 1
    59   25   56 1
    60   25   57 1
    61   31   58 1
    62   31   59 1
    63   31   60 1
    64   32   61 1
    65   32   62 1
    66   33   63 1
    67   33   64 1
    68   34   65 1
    69   34   66 1
    70   34   67 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8127
  Crash		| -1.4638
  Polar		| 3.0069
  FragIndex	| 1
  FragRMSD	| 0.997

@<TRIPOS>MOLECULE
BindingDB_50111897
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.5397   67.6528   84.2939  C     
2    C         4.0963   68.7819   83.5838  C     
3    C         2.7250   68.9682   83.3524  C     
4    C         1.7983   68.0361   83.8496  C     
5    C         2.2289   66.9256   84.6102  C     
6    C         3.6159   66.7333   84.8451  C     
7    O         4.0540   65.5478   85.3923  O     
8    C         5.2469   65.4994   86.2046  C     
9    C         4.9301   65.1183   87.6629  C     
10   C         1.2615   66.0416   85.1293  C     
11   N         0.3463   65.4317   84.3251  N     
12   C         0.2883   65.0024   87.0155  C     
13   N         1.2005   65.8042   86.4711  N     
14   C        -0.6189   64.3697   86.1760  C     
15   N        -0.5455   64.6082   84.8504  N     
16   C        -1.4926   63.8683   84.2397  C     
17   N        -2.1764   63.1751   85.1717  N     
18   C        -1.6598   63.4659   86.3787  C     
19   C        -2.1262   62.8973   87.6524  C     
20   C        -1.7624   63.7812   82.7896  C     
21   C        -0.6301   63.0849   81.9854  C     
22   C        -0.3268   61.6362   82.4370  C     
23   O         0.2757   64.8448   88.2273  O     
24   H         5.5445   67.4919   84.3847  H     
25   H         4.7731   69.4521   83.2101  H     
26   H         2.4014   69.7767   82.8167  H     
27   H         0.8058   68.1837   83.6612  H     
28   H         5.8814   64.7146   85.7860  H     
29   H         5.8234   66.4281   86.1885  H     
30   H         4.4071   65.9349   88.1604  H     
31   H         5.8588   64.9199   88.2039  H     
32   H         4.3038   64.2240   87.6929  H     
33   H         1.8276   66.2602   87.0505  H     
34   H        -1.3064   62.3700   88.1458  H     
35   H        -2.9474   62.1966   87.4833  H     
36   H        -2.4796   63.6973   88.3049  H     
37   H        -2.6960   63.2345   82.6252  H     
38   H        -1.9035   64.7952   82.4060  H     
39   H        -0.9250   63.0585   80.9336  H     
40   H         0.2877   63.6753   82.0521  H     
41   H         0.0374   61.6229   83.4668  H     
42   H         0.4445   61.2026   81.7926  H     
43   H        -1.2262   61.0179   82.3703  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    4    5 1
     6    5    6 2
     7    5   10 1
     8    6    7 1
     9    7    8 1
    10    8    9 1
    11   10   11 2
    12   10   13 1
    13   11   15 1
    14   12   13 1
    15   12   14 1
    16   12   23 2
    17   14   15 1
    18   14   18 2
    19   15   16 1
    20   16   17 2
    21   16   20 1
    22   17   18 1
    23   18   19 1
    24   20   21 1
    25   21   22 1
    26    1   24 1
    27    2   25 1
    28    3   26 1
    29    4   27 1
    30    8   28 1
    31    8   29 1
    32    9   30 1
    33    9   31 1
    34    9   32 1
    35   13   33 1
    36   19   34 1
    37   19   35 1
    38   19   36 1
    39   20   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
    45   22   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4135
  Crash		| -0.7804
  Polar		| 2.2688
  FragIndex	| 1
  FragRMSD	| 0.435

@<TRIPOS>MOLECULE
BindingDB_50111902
 64 67 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.4708   67.6892   84.4479  C     
2    C         4.0546   68.6649   83.5233  C     
3    C         2.7061   68.7591   83.1321  C     
4    C         1.7756   67.8707   83.7084  C     
5    C         2.1747   66.9002   84.6582  C     
6    C         3.5395   66.8009   85.0338  C     
7    O         3.9175   65.7189   85.8051  O     
8    C         5.2673   65.5168   86.2667  C     
9    C         5.5909   66.2848   87.5653  C     
10   C         1.2043   66.0180   85.1816  C     
11   N         0.2988   65.4128   84.3637  N     
12   C         0.2270   64.9402   87.0430  C     
13   N         1.1404   65.7559   86.5193  N     
14   C        -0.6796   64.3257   86.1877  C     
15   N        -0.5967   64.5862   84.8679  N     
16   C        -1.5524   63.8788   84.2361  C     
17   N        -2.2577   63.1848   85.1515  N     
18   C        -1.7404   63.4406   86.3663  C     
19   C        -2.2248   62.8613   87.6268  C     
20   C        -1.8105   63.8336   82.7810  C     
21   C        -0.7301   63.0593   81.9798  C     
22   C        -0.4670   61.6251   82.4946  C     
23   O         0.2044   64.7624   88.2512  O     
24   S         2.2171   69.8344   81.8425  S     
25   N         2.4760   71.5071   81.9409  N     
26   O         3.0296   69.2866   80.5874  O     
27   O         0.6795   69.6218   81.4905  O     
28   C         2.5112   72.0955   83.2543  C     
29   C         2.9678   73.5815   83.2526  C     
30   N         2.3061   74.4087   82.2029  N     
31   C         2.4338   73.7608   80.8656  C     
32   C         1.9426   72.2908   80.8507  C     
33   C         0.9274   74.8542   82.5563  C     
34   H         5.4674   67.6067   84.6514  H     
35   H         4.7602   69.2575   83.0917  H     
36   H         0.7975   67.9114   83.4160  H     
37   H         5.3672   64.4504   86.4742  H     
38   H         5.9917   65.7559   85.4871  H     
39   H         5.5547   67.3614   87.3936  H     
40   H         6.5952   66.0240   87.9123  H     
41   H         4.8668   66.0186   88.3402  H     
42   H         1.7632   66.2051   87.1112  H     
43   H        -1.4359   62.2596   88.0782  H     
44   H        -3.0962   62.2284   87.4478  H     
45   H        -2.5059   63.6569   88.3166  H     
46   H        -2.7845   63.3715   82.5980  H     
47   H        -1.8599   64.8598   82.4095  H     
48   H        -1.0580   62.9943   80.9388  H     
49   H         0.2089   63.6175   81.9923  H     
50   H        -0.0563   61.6502   83.5048  H     
51   H         0.2503   61.1241   81.8428  H     
52   H        -1.3917   61.0470   82.5029  H     
53   H         1.5172   72.0185   83.7021  H     
54   H         3.2105   71.5578   83.8940  H     
55   H         2.8061   74.0157   84.2458  H     
56   H         4.0440   73.6064   83.0653  H     
57   H         2.8535   75.2697   82.1360  H     
58   H         1.8933   74.3342   80.1056  H     
59   H         3.4934   73.7824   80.5825  H     
60   H         2.2251   71.8611   79.8870  H     
61   H         0.8497   72.2845   80.9066  H     
62   H         0.2619   74.0080   82.7500  H     
63   H         0.5030   75.4549   81.7493  H     
64   H         0.9632   75.4851   83.4475  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   24 1
     6    4    5 1
     7    5    6 2
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12   10   11 2
    13   10   13 1
    14   11   15 1
    15   12   13 1
    16   12   14 1
    17   12   23 2
    18   14   15 1
    19   14   18 2
    20   15   16 1
    21   16   17 2
    22   16   20 1
    23   17   18 1
    24   18   19 1
    25   20   21 1
    26   21   22 1
    27   24   25 1
    28   24   26 2
    29   24   27 2
    30   25   28 1
    31   25   32 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35   30   33 1
    36   31   32 1
    37    1   34 1
    38    2   35 1
    39    4   36 1
    40    8   37 1
    41    8   38 1
    42    9   39 1
    43    9   40 1
    44    9   41 1
    45   13   42 1
    46   19   43 1
    47   19   44 1
    48   19   45 1
    49   20   46 1
    50   20   47 1
    51   21   48 1
    52   21   49 1
    53   22   50 1
    54   22   51 1
    55   22   52 1
    56   28   53 1
    57   28   54 1
    58   29   55 1
    59   29   56 1
    60   30   57 1
    61   31   58 1
    62   31   59 1
    63   32   60 1
    64   32   61 1
    65   33   62 1
    66   33   63 1
    67   33   64 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6165
  Crash		| -1.5441
  Polar		| 2.1722
  FragIndex	| 1
  FragRMSD	| 0.837

@<TRIPOS>MOLECULE
BindingDB_50169625
 62 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        -0.8352   64.3551   84.5378  N     
2    C        -0.8181   63.9049   85.8082  C     
3    S         2.0964   69.5605   81.4411  S     
4    N         0.0187   65.2695   84.0927  N     
5    C         0.9873   65.7853   84.9157  C     
6    C         0.1586   64.3832   86.6633  C     
7    N         1.0093   65.2892   86.1952  N     
8    N        -2.4473   62.8742   84.7416  N     
9    C        -1.8487   62.9751   85.9419  C     
10   C        -1.8269   63.7146   83.8891  C     
11   C         1.9165   66.7917   84.4719  C     
12   N         2.2958   71.2484   81.4309  N     
13   C         2.4683   68.6012   82.8602  C     
14   C         1.5936   67.6024   83.3463  C     
15   O         3.0277   69.0054   80.2776  O     
16   O         0.6759   69.1679   80.8370  O     
17   N         2.3376   73.3491   83.4101  N     
18   C         1.1564   72.1309   81.4905  C     
19   C         3.5733   71.8309   81.7561  C     
20   C         3.1591   67.0335   85.1371  C     
21   O         0.2666   63.9463   87.9060  O     
22   C         3.6904   68.8169   83.5278  C     
23   C         4.0057   68.0687   84.6774  C     
24   C         3.5037   72.4346   83.1862  C     
25   C         1.0642   72.7144   82.9267  C     
26   C        -2.2326   62.2126   87.1423  C     
27   C        -2.1915   63.8821   82.4728  C     
28   O         3.5314   66.3026   86.2454  O     
29   C         2.5615   74.7691   82.9723  C     
30   O         3.4609   76.9177   83.7743  O     
31   C         3.5773   75.5026   83.8887  C     
32   C         4.7957   65.6170   86.1572  C     
33   C         5.0955   64.9125   87.4950  C     
34   H         0.7052   67.4608   82.8579  H     
35   H         2.2248   73.4011   84.4285  H     
36   H         1.2767   72.9547   80.7783  H     
37   H         0.2208   71.6190   81.2426  H     
38   H         4.3776   71.0807   81.7333  H     
39   H         3.8086   72.6265   81.0273  H     
40   H         1.2184   63.7446   88.0300  H     
41   H         4.3537   69.5300   83.1726  H     
42   H         4.8784   68.2811   85.1697  H     
43   H         4.4462   72.9378   83.4096  H     
44   H         3.4091   71.6137   83.9001  H     
45   H         0.8430   71.8829   83.6007  H     
46   H         0.2214   73.4126   82.9909  H     
47   H        -1.3879   61.6115   87.4854  H     
48   H        -3.0700   61.5434   86.9355  H     
49   H        -2.5286   62.9009   87.9368  H     
50   H        -2.4617   64.9226   82.2842  H     
51   H        -3.0384   63.2429   82.2102  H     
52   H        -1.3392   63.6141   81.8464  H     
53   H         2.9192   74.8180   81.9384  H     
54   H         1.6197   75.3240   83.0153  H     
55   H         2.5888   77.1262   84.1767  H     
56   H         3.4113   75.2337   84.9342  H     
57   H         4.5985   75.2276   83.6209  H     
58   H         4.7782   64.8703   85.3583  H     
59   H         5.6028   66.3256   85.9531  H     
60   H         5.1516   65.6408   88.3067  H     
61   H         6.0519   64.3888   87.4259  H     
62   H         4.3143   64.1874   87.7238  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   10 1
     4    2    6 1
     5    2    9 2
     6    3   12 1
     7    3   13 1
     8    3   15 2
     9    3   16 2
    10    4    5 2
    11    5    7 1
    12    5   11 1
    13    6    7 2
    14    6   21 1
    15    8    9 1
    16    8   10 2
    17    9   26 1
    18   10   27 1
    19   11   14 2
    20   11   20 1
    21   12   18 1
    22   12   19 1
    23   13   14 1
    24   13   22 2
    25   17   24 1
    26   17   25 1
    27   17   29 1
    28   18   25 1
    29   19   24 1
    30   20   23 2
    31   20   28 1
    32   22   23 1
    33   28   32 1
    34   29   31 1
    35   30   31 1
    36   32   33 1
    37   14   34 1
    38   17   35 1
    39   18   36 1
    40   18   37 1
    41   19   38 1
    42   19   39 1
    43   21   40 1
    44   22   41 1
    45   23   42 1
    46   24   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   26   49 1
    53   27   50 1
    54   27   51 1
    55   27   52 1
    56   29   53 1
    57   29   54 1
    58   30   55 1
    59   31   56 1
    60   31   57 1
    61   32   58 1
    62   32   59 1
    63   33   60 1
    64   33   61 1
    65   33   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.3409
  Crash		| -1.9720
  Polar		| 1.3883
  FragIndex	| 1
  FragRMSD	| 0.635

@<TRIPOS>MOLECULE
BindingDB_50169639
 67 70 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        -0.5595   64.5203   84.8273  N     
2    C        -0.4598   64.0778   86.0964  C     
3    S         2.2126   69.5604   81.4244  S     
4    N         0.2154   65.4756   84.3443  N     
5    C         1.1922   66.0359   85.1113  C     
6    C         0.4957   64.6541   86.9090  C     
7    N         1.2761   65.5901   86.3947  N     
8    N        -1.9989   62.8952   85.0530  N     
9    C        -1.3633   63.0217   86.2335  C     
10   C        -1.4995   63.8011   84.1882  C     
11   C         2.1044   67.0039   84.5927  C     
12   N         2.3759   71.2470   81.4664  N     
13   C         2.6358   68.6882   82.8719  C     
14   C         1.7630   67.7254   83.4187  C     
15   O         3.1603   69.0656   80.2560  O     
16   O         0.7910   69.1275   80.8585  O     
17   N         2.3262   73.3339   83.4395  N     
18   C         1.2178   72.1003   81.5059  C     
19   C         3.6335   71.8591   81.8184  C     
20   C         3.3523   67.2789   85.2218  C     
21   O         0.6583   64.3729   88.1821  O     
22   C         3.8641   68.9310   83.5036  C     
23   C         4.2218   68.2314   84.6596  C     
24   C         3.5254   72.4389   83.2626  C     
25   C         1.0720   72.6844   82.9338  C     
26   C        -1.6384   62.1316   87.3790  C     
27   C        -1.9013   63.9372   82.7673  C     
28   O         3.7671   66.6517   86.3787  O     
29   C         2.5394   74.7236   82.9344  C     
30   C         4.2923   65.3114   86.1977  C     
31   C        -1.5020   62.6988   81.9329  C     
32   C        -0.5417   61.0993   87.7534  C     
33   C         5.4951   65.1414   87.1573  C     
34   C        -0.2769   61.9322   82.4802  C     
35   H         0.8652   67.5412   82.9578  H     
36   H         2.2102   73.4100   84.4599  H     
37   H         1.3369   72.9147   80.7832  H     
38   H         0.3013   71.5765   81.2393  H     
39   H         4.4644   71.1348   81.7803  H     
40   H         3.8810   72.6624   81.1208  H     
41   H         1.0360   63.4601   88.1891  H     
42   H         4.5204   69.6118   83.1313  H     
43   H         5.1194   68.4389   85.1080  H     
44   H         4.4402   72.9815   83.5066  H     
45   H         3.4390   71.6158   83.9748  H     
46   H         0.8230   71.8621   83.6113  H     
47   H         0.2391   73.3927   82.9562  H     
48   H        -1.8741   62.7533   88.2627  H     
49   H        -2.5485   61.5554   87.1601  H     
50   H        -2.9829   64.0788   82.7211  H     
51   H        -1.4300   64.8179   82.3346  H     
52   H         2.7137   74.7346   81.8560  H     
53   H         3.4075   75.1802   83.4286  H     
54   H         1.6718   75.3494   83.1467  H     
55   H         3.5155   64.5969   86.5031  H     
56   H         4.6030   65.0797   85.1850  H     
57   H        -2.3484   62.0043   81.8762  H     
58   H        -1.2792   63.0273   80.9203  H     
59   H         0.0958   60.8979   86.9015  H     
60   H        -0.9676   60.1330   88.0280  H     
61   H         0.0300   61.4750   88.6092  H     
62   H         6.2473   65.9035   86.9187  H     
63   H         5.9292   64.1437   87.0233  H     
64   H         5.1670   65.2571   88.1912  H     
65   H         0.5841   62.5907   82.5676  H     
66   H        -0.0259   61.1133   81.8100  H     
67   H        -0.4902   61.5083   83.4641  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   10 1
     4    2    6 1
     5    2    9 2
     6    3   12 1
     7    3   13 1
     8    3   15 2
     9    3   16 2
    10    4    5 2
    11    5    7 1
    12    5   11 1
    13    6    7 2
    14    6   21 1
    15    8    9 1
    16    8   10 2
    17    9   26 1
    18   10   27 1
    19   11   14 2
    20   11   20 1
    21   12   18 1
    22   12   19 1
    23   13   14 1
    24   13   22 2
    25   17   24 1
    26   17   25 1
    27   17   29 1
    28   18   25 1
    29   19   24 1
    30   20   23 2
    31   20   28 1
    32   22   23 1
    33   26   32 1
    34   27   31 1
    35   28   30 1
    36   30   33 1
    37   31   34 1
    38   14   35 1
    39   17   36 1
    40   18   37 1
    41   18   38 1
    42   19   39 1
    43   19   40 1
    44   21   41 1
    45   22   42 1
    46   23   43 1
    47   24   44 1
    48   24   45 1
    49   25   46 1
    50   25   47 1
    51   26   48 1
    52   26   49 1
    53   27   50 1
    54   27   51 1
    55   29   52 1
    56   29   53 1
    57   29   54 1
    58   30   55 1
    59   30   56 1
    60   31   57 1
    61   31   58 1
    62   32   59 1
    63   32   60 1
    64   32   61 1
    65   33   62 1
    66   33   63 1
    67   33   64 1
    68   34   65 1
    69   34   66 1
    70   34   67 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5174
  Crash		| -2.8021
  Polar		| 2.0245
  FragIndex	| 1
  FragRMSD	| 0.541

@<TRIPOS>MOLECULE
BindingDB_50169647
 71 75 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        -0.4275   63.8180   84.4436  N     
2    C        -1.1575   63.6982   83.3128  C     
3    S         2.2320   70.0493   81.2921  S     
4    N         0.4695   64.7955   84.5944  N     
5    C         0.6688   65.7211   83.6068  C     
6    C        -0.7555   62.7776   85.2426  C     
7    N        -1.6605   62.0118   84.6025  N     
8    C        -1.0075   64.6258   82.3030  C     
9    N        -0.1006   65.5671   82.4876  N     
10   C        -1.9549   62.5675   83.4194  C     
11   C         1.6197   66.8004   83.6569  C     
12   N         2.6548   71.6254   81.7448  N     
13   C         2.4365   68.8595   82.5504  C     
14   C         1.5264   67.7959   82.6432  C     
15   O         3.0437   69.5427   80.0227  O     
16   O         0.7320   70.1055   80.7649  O     
17   N         3.6575   74.1116   82.7540  N     
18   C         3.7828   72.2361   81.0974  C     
19   C         2.2832   72.0390   83.0743  C     
20   C         2.6608   66.9227   84.6293  C     
21   O        -1.7095   64.6044   81.1768  O     
22   C        -0.2180   62.3626   86.5695  C     
23   C         3.4759   68.9502   83.4866  C     
24   C         3.5681   68.0104   84.5234  C     
25   C         2.3614   73.5725   83.2690  C     
26   C         3.8385   73.7694   81.3116  C     
27   C        -2.9148   62.0615   82.4246  C     
28   O         2.7157   66.0530   85.7075  O     
29   C         3.8353   75.5637   83.0321  C     
30   C         0.5426   63.4225   87.4062  C     
31   C        -1.3205   61.9383   87.5674  C     
32   C         4.0079   65.6255   86.2071  C     
33   C        -3.5819   60.7105   82.7825  C     
34   C         3.8870   64.7947   87.4991  C     
35   C        -0.5482   64.1959   88.1763  C     
36   C        -1.7681   63.2485   88.2506  C     
37   H         0.7715   67.7625   81.9506  H     
38   H         4.4115   73.6271   83.2548  H     
39   H         4.7004   71.7897   81.4837  H     
40   H         3.7550   72.0598   80.0193  H     
41   H         1.2561   71.7181   83.3066  H     
42   H         2.9586   71.5562   83.7945  H     
43   H        -1.5550   65.4739   80.7508  H     
44   H         0.4230   61.5070   86.3817  H     
45   H         4.1502   69.7230   83.4341  H     
46   H         4.3089   68.1473   85.2061  H     
47   H         2.2727   73.7777   84.3368  H     
48   H         1.5207   74.0466   82.7612  H     
49   H         3.0641   74.2484   80.7038  H     
50   H         4.8130   74.1314   80.9601  H     
51   H        -3.7218   62.7987   82.2914  H     
52   H        -2.4023   61.9401   81.4599  H     
53   H         3.1503   76.1750   82.4423  H     
54   H         4.8590   75.8657   82.7989  H     
55   H         3.6664   75.7760   84.0898  H     
56   H         1.2004   62.9251   88.1278  H     
57   H         1.1448   64.0933   86.8038  H     
58   H        -2.1727   61.4353   87.0942  H     
59   H        -0.9028   61.2601   88.3216  H     
60   H         4.5177   65.0287   85.4418  H     
61   H         4.6348   66.4807   86.4584  H     
62   H        -2.8331   59.9164   82.8825  H     
63   H        -4.2881   60.4244   81.9925  H     
64   H        -4.1335   60.8022   83.7223  H     
65   H         3.3830   65.3735   88.2763  H     
66   H         4.8781   64.5207   87.8569  H     
67   H         3.3338   63.8778   87.3243  H     
68   H        -0.1945   64.4689   89.1804  H     
69   H        -0.8117   65.1166   87.6365  H     
70   H        -2.6127   63.6797   87.7012  H     
71   H        -2.0679   63.0728   89.2855  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1    6 1
     4    2    8 1
     5    2   10 2
     6    3   12 1
     7    3   13 1
     8    3   15 2
     9    3   16 2
    10    4    5 2
    11    5    9 1
    12    5   11 1
    13    6    7 2
    14    6   22 1
    15    7   10 1
    16    8    9 2
    17    8   21 1
    18   10   27 1
    19   11   14 2
    20   11   20 1
    21   12   18 1
    22   12   19 1
    23   13   14 1
    24   13   23 2
    25   17   25 1
    26   17   26 1
    27   17   29 1
    28   18   26 1
    29   19   25 1
    30   20   24 2
    31   20   28 1
    32   22   30 1
    33   22   31 1
    34   23   24 1
    35   27   33 1
    36   28   32 1
    37   30   35 1
    38   31   36 1
    39   32   34 1
    40   35   36 1
    41   14   37 1
    42   17   38 1
    43   18   39 1
    44   18   40 1
    45   19   41 1
    46   19   42 1
    47   21   43 1
    48   22   44 1
    49   23   45 1
    50   24   46 1
    51   25   47 1
    52   25   48 1
    53   26   49 1
    54   26   50 1
    55   27   51 1
    56   27   52 1
    57   29   53 1
    58   29   54 1
    59   29   55 1
    60   30   56 1
    61   30   57 1
    62   31   58 1
    63   31   59 1
    64   32   60 1
    65   32   61 1
    66   33   62 1
    67   33   63 1
    68   33   64 1
    69   34   65 1
    70   34   66 1
    71   34   67 1
    72   35   68 1
    73   35   69 1
    74   36   70 1
    75   36   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4803
  Crash		| -2.7316
  Polar		| 1.4114
  FragIndex	| 1
  FragRMSD	| 0.952

@<TRIPOS>MOLECULE
BindingDB_50287550
 68 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.0669   68.3759   84.4931  C     
2    C         3.7427   69.0038   83.2811  C     
3    C         2.4904   68.7957   82.6765  C     
4    C         1.6089   67.8602   83.2479  C     
5    C         1.9615   67.1419   84.4250  C     
6    C         3.2191   67.3903   85.0404  C     
7    O         3.6274   66.6083   86.1041  O     
8    C         5.0078   66.1930   86.1429  C     
9    C         5.1852   65.0524   87.1523  C     
10   C         1.0483   66.1779   84.9446  C     
11   N         0.2758   65.4221   84.1045  N     
12   C         0.0890   65.0908   86.8275  C     
13   N         0.9240   65.9862   86.2971  N     
14   C        -0.6978   64.3113   85.9872  C     
15   C        -0.5793   64.4931   84.6160  C     
16   C        -1.4583   63.6028   84.0169  C     
17   N        -2.0611   62.9328   85.0183  N     
18   N        -1.6197   63.3468   86.1721  N     
19   C        -2.0785   62.8259   87.4114  C     
20   C        -1.7025   63.4255   82.5731  C     
21   C        -2.9964   62.6198   82.2164  C     
22   C        -3.7793   63.1833   81.0123  C     
23   O         0.0653   64.9718   88.0438  O     
24   S         2.0915   69.6968   81.2425  S     
25   N         2.2856   71.3841   81.3215  N     
26   O         2.9888   69.1545   80.0497  O     
27   O         0.6244   69.3167   80.7638  O     
28   C         1.1458   72.2543   81.4665  C     
29   C         1.0675   72.7492   82.9361  C     
30   N         2.3527   73.3360   83.4380  N     
31   C         3.4952   72.4109   83.1763  C     
32   C         3.5543   71.9523   81.6833  C     
33   C         2.6120   74.7559   83.0174  C     
34   C         3.5167   75.5362   84.0127  C     
35   O         4.8895   75.6140   83.6202  O     
36   H         4.9495   68.6080   84.9430  H     
37   H         4.4442   69.6092   82.8506  H     
38   H         0.7018   67.6896   82.8038  H     
39   H         5.3456   65.8310   85.1666  H     
40   H         5.6450   67.0243   86.4575  H     
41   H         4.8851   65.3833   88.1464  H     
42   H         6.2327   64.7492   87.1745  H     
43   H         4.5751   64.2012   86.8522  H     
44   H         1.4670   66.5224   86.8953  H     
45   H        -1.2421   62.3839   87.9549  H     
46   H        -2.8375   62.0585   87.2557  H     
47   H        -2.5141   63.6260   88.0116  H     
48   H        -1.7398   64.4193   82.1196  H     
49   H        -0.8333   62.9177   82.1466  H     
50   H        -2.7301   61.5778   82.0108  H     
51   H        -3.6998   62.6109   83.0523  H     
52   H        -4.1083   64.2008   81.2331  H     
53   H        -4.6640   62.5689   80.8283  H     
54   H        -3.1585   63.1899   80.1144  H     
55   H         1.2616   73.1199   80.8040  H     
56   H         0.1989   71.7770   81.2034  H     
57   H         0.2420   73.4576   83.0432  H     
58   H         0.8238   71.8880   83.5618  H     
59   H         2.2476   73.3577   84.4549  H     
60   H         4.4412   72.8641   83.4632  H     
61   H         3.3503   71.5612   83.8458  H     
62   H         4.3887   71.2747   81.5124  H     
63   H         3.7430   72.8205   81.0472  H     
64   H         3.0334   74.8057   82.0099  H     
65   H         1.6598   75.2923   82.9737  H     
66   H         3.1579   76.5630   84.0823  H     
67   H         3.4549   75.1015   85.0113  H     
68   H         5.2785   74.7315   83.7872  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   24 1
     6    4    5 1
     7    5    6 2
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12   10   11 2
    13   10   13 1
    14   11   15 1
    15   12   13 1
    16   12   14 1
    17   12   23 2
    18   14   15 2
    19   14   18 1
    20   15   16 1
    21   16   17 2
    22   16   20 1
    23   17   18 1
    24   18   19 1
    25   20   21 1
    26   21   22 1
    27   24   25 1
    28   24   26 2
    29   24   27 2
    30   25   28 1
    31   25   32 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35   30   33 1
    36   31   32 1
    37   33   34 1
    38   34   35 1
    39    1   36 1
    40    2   37 1
    41    4   38 1
    42    8   39 1
    43    8   40 1
    44    9   41 1
    45    9   42 1
    46    9   43 1
    47   13   44 1
    48   19   45 1
    49   19   46 1
    50   19   47 1
    51   20   48 1
    52   20   49 1
    53   21   50 1
    54   21   51 1
    55   22   52 1
    56   22   53 1
    57   22   54 1
    58   28   55 1
    59   28   56 1
    60   29   57 1
    61   29   58 1
    62   30   59 1
    63   31   60 1
    64   31   61 1
    65   32   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   34   66 1
    70   34   67 1
    71   35   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6504
  Crash		| -2.1903
  Polar		| 4.3098
  FragIndex	| 1
  FragRMSD	| 1.241