@<TRIPOS>MOLECULE
BindingDB_31904
 65 68 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        41.6078   23.4609    2.7770  N     
2    N        39.9187   26.0282    6.6367  N     
3    N        43.9108   27.4632    8.8119  N     
4    N        35.1745   23.5700    9.4236  N     
5    C        40.9273   24.0087    4.0405  C     
6    C        41.4063   21.9468    2.7149  C     
7    C        41.0428   24.1729    1.5485  C     
8    C        41.5008   25.3016    4.7366  C     
9    C        43.1154   23.6748    2.8531  C     
10   C        40.4898   26.3494    5.3137  C     
11   C        39.9652   21.3797    2.6098  C     
12   C        41.6070   23.8215    0.1489  C     
13   C        38.6118   25.5691    6.7435  C     
14   C        40.6755   26.2481    7.7858  C     
15   C        38.0679   25.1755    8.0026  C     
16   C        40.1264   25.9664    9.0827  C     
17   C        38.8250   25.3972    9.1894  C     
18   C        37.7318   25.5610    5.6164  C     
19   C        41.9943   26.7791    7.7683  C     
20   C        40.9153   26.2689   10.2211  C     
21   C        36.7916   24.5633    8.1376  C     
22   C        38.2173   25.0397   10.4173  C     
23   C        42.7072   27.0031    8.8903  C     
24   C        42.1580   26.7669   10.1111  C     
25   C        36.3029   24.1945    9.3401  C     
26   C        36.9955   24.4731   10.4746  C     
27   C        37.1577   26.7725    5.1567  C     
28   C        37.4147   24.3636    4.9417  C     
29   C        36.2972   26.7841    4.0395  C     
30   C        36.5660   24.3761    3.8186  C     
31   C        36.0157   25.5880    3.3613  C     
32   H        44.3811   27.6719    9.5995  H     
33   H        44.3766   27.4176    8.0002  H     
34   H        34.8619   23.2532   10.2545  H     
35   H        34.6805   23.3778    8.6535  H     
36   H        39.8730   24.1891    3.8173  H     
37   H        40.8991   23.2289    4.8198  H     
38   H        41.9659   21.5293    1.8784  H     
39   H        41.8375   21.4831    3.6153  H     
40   H        39.9614   24.0321    1.4968  H     
41   H        41.1888   25.2512    1.6703  H     
42   H        42.1809   24.9658    5.5246  H     
43   H        42.1250   25.8530    4.0383  H     
44   H        43.3937   24.7215    2.6868  H     
45   H        43.6563   23.0860    2.1012  H     
46   H        43.5108   23.3938    3.8380  H     
47   H        39.7720   26.5293    4.5135  H     
48   H        40.9872   27.3248    5.4069  H     
49   H        39.3817   21.6305    3.4965  H     
50   H        40.0166   20.2869    2.5328  H     
51   H        39.4492   21.7685    1.7318  H     
52   H        42.6726   24.0426    0.0987  H     
53   H        41.0928   24.4140   -0.6074  H     
54   H        41.4536   22.7706   -0.0902  H     
55   H        42.4339   27.0116    6.9194  H     
56   H        40.5947   26.1144   11.1409  H     
57   H        36.2360   24.3769    7.3433  H     
58   H        38.6584   25.2075   11.2850  H     
59   H        42.6847   26.9642   10.9386  H     
60   H        36.6021   24.2666   11.3674  H     
61   H        37.3697   27.6613    5.6283  H     
62   H        37.8011   23.4711    5.2612  H     
63   H        35.8887   27.6690    3.7101  H     
64   H        36.3604   23.5075    3.3210  H     
65   H        35.3946   25.5978    2.5529  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 1
     3    1    7 1
     4    1    9 1
     5    2   10 1
     6    2   13 1
     7    2   14 2
     8    3   23 1
     9    4   25 1
    10    5    8 1
    11    6   11 1
    12    7   12 1
    13    8   10 1
    14   13   15 2
    15   13   18 1
    16   14   16 1
    17   14   19 1
    18   15   17 1
    19   15   21 1
    20   16   17 2
    21   16   20 1
    22   17   22 1
    23   18   27 2
    24   18   28 1
    25   19   23 2
    26   20   24 2
    27   21   25 2
    28   22   26 2
    29   23   24 1
    30   25   26 1
    31   27   29 1
    32   28   30 2
    33   29   31 2
    34   30   31 1
    35    3   32 1
    36    3   33 1
    37    4   34 1
    38    4   35 1
    39    5   36 1
    40    5   37 1
    41    6   38 1
    42    6   39 1
    43    7   40 1
    44    7   41 1
    45    8   42 1
    46    8   43 1
    47    9   44 1
    48    9   45 1
    49    9   46 1
    50   10   47 1
    51   10   48 1
    52   11   49 1
    53   11   50 1
    54   11   51 1
    55   12   52 1
    56   12   53 1
    57   12   54 1
    58   19   55 1
    59   20   56 1
    60   21   57 1
    61   22   58 1
    62   24   59 1
    63   26   60 1
    64   27   61 1
    65   28   62 1
    66   29   63 1
    67   30   64 1
    68   31   65 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8676
  Crash		| -1.3916
  Polar		| 0.6625
  FragIndex	| 1
  FragRMSD	| 0.897

@<TRIPOS>MOLECULE
BindingDB_50149201
 95 102 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        40.9804   26.3538   10.3318  C     
2    C        42.2030   26.9026   10.2477  C     
3    C        42.7590   27.1911    9.0417  C     
4    C        42.0642   26.9695    7.9084  C     
5    C        40.7561   26.4080    7.9025  C     
6    N        40.0122   26.2232    6.7406  N     
7    C        38.6885   25.8182    6.8329  C     
8    C        38.1365   25.3583    8.0624  C     
9    C        36.8443   24.7849    8.1727  C     
10   C        36.3530   24.3541    9.3513  C     
11   C        37.0808   24.4952   10.4880  C     
12   C        38.3133   25.0398   10.4554  C     
13   C        38.9133   25.4784    9.2509  C     
14   C        40.2068   26.0737    9.1804  C     
15   N        43.9591   27.6626    8.9871  N     
16   N        35.1924   23.7967    9.4113  N     
17   C        40.6320   26.4409    5.4199  C     
18   C        41.6900   25.3478    5.0690  C     
19   C        41.1030   24.0153    4.5171  C     
20   C        40.6123   24.1119    3.0393  C     
21   C        40.3877   22.7319    2.3513  C     
22   C        41.6650   21.9198    2.0097  C     
23   N        43.4821   23.5067   -0.5347  N     
24   N        44.2638   23.6223    0.4106  N     
25   N        43.8129   23.0971    1.4368  N     
26   C        42.6257   22.6234    1.1723  C     
27   C        42.4435   22.9028   -0.1143  C     
28   C        44.4795   23.1176    2.6864  C     
29   C        45.9849   23.4912    2.6998  C     
30   N        46.1739   24.9101    2.6209  N     
31   C        49.0834   24.2016    2.9942  C     
32   C        50.4981   23.8450    3.5362  C     
33   C        51.2974   25.1067    3.9068  C     
34   C        50.5107   25.9249    4.9553  C     
35   C        49.0942   26.1481    4.5897  C     
36   N        48.5143   27.2407    5.1358  N     
37   C        47.2500   27.6256    4.8682  C     
38   C        46.7397   28.7698    5.4763  C     
39   C        45.4640   29.1393    5.2438  C     
40   C        44.6511   28.3985    4.4353  C     
41   C        45.1160   27.2944    3.8107  C     
42   C        46.4445   26.8471    3.9907  C     
43   C        46.9896   25.6484    3.4251  C     
44   C        48.3574   25.3068    3.7106  C     
45   C        37.7789   26.0382    5.7466  C     
46   C        37.4104   25.0000    4.8627  C     
47   C        36.5470   25.2628    3.7797  C     
48   C        36.0151   26.5524    3.6051  C     
49   C        36.3600   27.5876    4.4891  C     
50   C        37.2542   27.3365    5.5479  C     
51   H        40.6474   26.1651   11.2414  H     
52   H        42.7069   27.0873   11.0856  H     
53   H        42.5121   27.2218    7.0589  H     
54   H        36.2786   24.6703    7.3617  H     
55   H        36.7140   24.1912   11.3613  H     
56   H        38.7838   25.1026   11.3235  H     
57   H        44.4449   27.5938    8.1896  H     
58   H        44.4099   27.8880    9.7768  H     
59   H        34.8991   23.4153   10.2150  H     
60   H        34.6657   23.7170    8.6440  H     
61   H        39.9291   26.4706    4.5897  H     
62   H        41.0926   27.4275    5.3911  H     
63   H        42.3846   25.7575    4.3304  H     
64   H        42.2837   25.0933    5.9518  H     
65   H        41.8921   23.2603    4.5849  H     
66   H        40.2824   23.6760    5.1595  H     
67   H        39.6673   24.6591    3.0274  H     
68   H        41.3315   24.6907    2.4503  H     
69   H        39.7495   22.1247    2.9987  H     
70   H        39.8289   22.9067    1.4300  H     
71   H        42.1363   21.5970    2.9376  H     
72   H        41.3632   21.0084    1.4830  H     
73   H        41.6479   22.6788   -0.6723  H     
74   H        43.9446   23.8138    3.3466  H     
75   H        44.3974   22.1193    3.1446  H     
76   H        46.3928   23.1081    3.6335  H     
77   H        46.4882   23.0053    1.8632  H     
78   H        45.3907   25.3738    2.2880  H     
79   H        49.1744   24.4886    1.9404  H     
80   H        48.5376   23.2667    3.0381  H     
81   H        50.3965   23.2117    4.4249  H     
82   H        51.0453   23.2772    2.7775  H     
83   H        52.2688   24.8264    4.3159  H     
84   H        51.4595   25.7135    3.0118  H     
85   H        50.5290   25.4028    5.9178  H     
86   H        51.0256   26.8859    5.0835  H     
87   H        47.3153   29.3260    6.0723  H     
88   H        45.1047   29.9596    5.6765  H     
89   H        43.7063   28.6811    4.2993  H     
90   H        44.4857   26.7923    3.2338  H     
91   H        37.7833   24.0546    4.9795  H     
92   H        36.3052   24.5155    3.1249  H     
93   H        35.3880   26.7435    2.8185  H     
94   H        35.9799   28.5254    4.3614  H     
95   H        37.5222   28.1009    6.1698  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1   14 1
     3    2    3 1
     4    3    4 2
     5    3   15 1
     6    4    5 1
     7    5    6 2
     8    5   14 1
     9    6    7 1
    10    6   17 1
    11    7    8 2
    12    7   45 1
    13    8    9 1
    14    8   13 1
    15    9   10 2
    16   10   11 1
    17   10   16 1
    18   11   12 2
    19   12   13 1
    20   13   14 2
    21   17   18 1
    22   18   19 1
    23   19   20 1
    24   20   21 1
    25   21   22 1
    26   22   26 1
    27   23   24 2
    28   23   27 1
    29   24   25 1
    30   25   26 1
    31   25   28 1
    32   26   27 2
    33   28   29 1
    34   29   30 1
    35   30   43 1
    36   31   32 1
    37   31   44 1
    38   32   33 1
    39   33   34 1
    40   34   35 1
    41   35   36 1
    42   35   44 2
    43   36   37 2
    44   37   38 1
    45   37   42 1
    46   38   39 2
    47   39   40 1
    48   40   41 2
    49   41   42 1
    50   42   43 2
    51   43   44 1
    52   45   46 1
    53   45   50 2
    54   46   47 2
    55   47   48 1
    56   48   49 2
    57   49   50 1
    58    1   51 1
    59    2   52 1
    60    4   53 1
    61    9   54 1
    62   11   55 1
    63   12   56 1
    64   15   57 1
    65   15   58 1
    66   16   59 1
    67   16   60 1
    68   17   61 1
    69   17   62 1
    70   18   63 1
    71   18   64 1
    72   19   65 1
    73   19   66 1
    74   20   67 1
    75   20   68 1
    76   21   69 1
    77   21   70 1
    78   22   71 1
    79   22   72 1
    80   27   73 1
    81   28   74 1
    82   28   75 1
    83   29   76 1
    84   29   77 1
    85   30   78 1
    86   31   79 1
    87   31   80 1
    88   32   81 1
    89   32   82 1
    90   33   83 1
    91   33   84 1
    92   34   85 1
    93   34   86 1
    94   38   87 1
    95   39   88 1
    96   40   89 1
    97   41   90 1
    98   46   91 1
    99   47   92 1
   100   48   93 1
   101   49   94 1
   102   50   95 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5703
  Crash		| -1.9881
  Polar		| 0.7766
  FragIndex	| 1
  FragRMSD	| 0.742

@<TRIPOS>MOLECULE
BindingDB_50292570
 80 83 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        39.3060   25.0566    5.6638  N     
2    C        39.5723   25.2343    7.0253  C     
3    C        40.3548   25.0942    4.7518  C     
4    C        38.6633   24.9303    8.1307  C     
5    C        40.8264   25.8331    7.3974  C     
6    C        41.6285   25.5493    5.1319  C     
7    C        41.8327   26.0163    6.4286  C     
8    C        41.0344   26.3074    8.6971  C     
9    C        38.9416   25.4611    9.4309  C     
10   C        37.5726   24.0220    8.0388  C     
11   N        30.7239   20.4275   11.6867  N     
12   C        40.2722   24.7672    3.3719  C     
13   C        37.9420   25.1402    5.1189  C     
14   C        40.0962   26.1921    9.6442  C     
15   N        43.0031   26.6518    6.6551  N     
16   C        38.1009   25.1870   10.5307  C     
17   C        36.7220   23.7715    9.1347  C     
18   N        35.6750   22.9358    9.0283  N     
19   C        36.9713   24.3708   10.3820  C     
20   C        31.6747   20.7264   10.4963  C     
21   C        29.3978   19.9241   11.1552  C     
22   C        31.2912   19.3177   12.5500  C     
23   C        30.4149   21.5913   12.6046  C     
24   C        40.6680   23.4852    2.9263  C     
25   C        39.9625   25.7651    2.4110  C     
26   C        37.3350   23.8450    4.4730  C     
27   C        31.8175   22.1518    9.8481  C     
28   C        33.4542   21.2619    6.2645  C     
29   C        32.9490   21.0340    7.7258  C     
30   C        32.0524   22.1873    8.3000  C     
31   C        35.7691   23.8871    4.4068  C     
32   C        35.0771   22.5124    4.6598  C     
33   C        34.6319   22.2789    6.1373  C     
34   C        40.0324   25.4716    1.0346  C     
35   C        40.7406   23.1945    1.5529  C     
36   C        40.4326   24.1943    0.6052  C     
37   H        42.3873   25.6348    4.4375  H     
38   H        41.8817   26.7790    8.9474  H     
39   H        37.4118   23.5006    7.1817  H     
40   H        37.2589   25.5010    5.8897  H     
41   H        37.9258   25.9444    4.3711  H     
42   H        40.2930   26.5991   10.5394  H     
43   H        43.6142   26.8155    5.9152  H     
44   H        43.2107   27.0209    7.5286  H     
45   H        38.3180   25.5549   11.4459  H     
46   H        35.1538   22.7291    9.8006  H     
47   H        35.4236   22.5426    8.1785  H     
48   H        36.3595   24.1909   11.1919  H     
49   H        32.7001   20.4569   10.7675  H     
50   H        31.4614   20.0279    9.6823  H     
51   H        28.9617   20.6233   10.4414  H     
52   H        28.6547   19.7598   11.9394  H     
53   H        29.5079   18.9705   10.6359  H     
54   H        31.5083   18.4213   11.9590  H     
55   H        30.5996   19.0170   13.3456  H     
56   H        32.2216   19.6322   13.0323  H     
57   H        31.3291   22.0201   13.0135  H     
58   H        29.7642   21.2977   13.4425  H     
59   H        29.8902   22.3893   12.0834  H     
60   H        40.9205   22.7552    3.6041  H     
61   H        39.7108   26.7095    2.7093  H     
62   H        37.6813   23.7512    3.4305  H     
63   H        37.6885   22.9576    5.0276  H     
64   H        30.9289   22.7625   10.0469  H     
65   H        32.6744   22.6474   10.3239  H     
66   H        33.7820   20.2944    5.8385  H     
67   H        32.6118   21.6277    5.6444  H     
68   H        32.3589   20.1177    7.7160  H     
69   H        33.8122   20.8630    8.3726  H     
70   H        31.0809   22.1744    7.7844  H     
71   H        32.5144   23.1533    8.0722  H     
72   H        35.3619   24.6047    5.1262  H     
73   H        35.4708   24.2390    3.4111  H     
74   H        34.1868   22.4818    4.0150  H     
75   H        35.7383   21.6874    4.3450  H     
76   H        34.2636   23.2323    6.5250  H     
77   H        35.4932   21.9471    6.7516  H     
78   H        39.8199   26.1993    0.3464  H     
79   H        41.0389   22.2672    1.2383  H     
80   H        40.5246   23.9952   -0.3937  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1   13 1
     4    2    4 1
     5    2    5 1
     6    3    6 2
     7    3   12 1
     8    4    9 1
     9    4   10 2
    10    5    7 2
    11    5    8 1
    12    6    7 1
    13    7   15 1
    14    8   14 2
    15    9   14 1
    16    9   16 2
    17   10   17 1
    18   11   20 1
    19   11   21 1
    20   11   22 1
    21   11   23 1
    22   12   24 2
    23   12   25 1
    24   13   26 1
    25   16   19 1
    26   17   18 1
    27   17   19 2
    28   20   27 1
    29   24   35 1
    30   25   34 2
    31   26   31 1
    32   27   30 1
    33   28   29 1
    34   28   33 1
    35   29   30 1
    36   31   32 1
    37   32   33 1
    38   34   36 1
    39   35   36 2
    40    6   37 1
    41    8   38 1
    42   10   39 1
    43   13   40 1
    44   13   41 1
    45   14   42 1
    46   15   43 1
    47   15   44 1
    48   16   45 1
    49   18   46 1
    50   18   47 1
    51   19   48 1
    52   20   49 1
    53   20   50 1
    54   21   51 1
    55   21   52 1
    56   21   53 1
    57   22   54 1
    58   22   55 1
    59   22   56 1
    60   23   57 1
    61   23   58 1
    62   23   59 1
    63   24   60 1
    64   25   61 1
    65   26   62 1
    66   26   63 1
    67   27   64 1
    68   27   65 1
    69   28   66 1
    70   28   67 1
    71   29   68 1
    72   29   69 1
    73   30   70 1
    74   30   71 1
    75   31   72 1
    76   31   73 1
    77   32   74 1
    78   32   75 1
    79   33   76 1
    80   33   77 1
    81   34   78 1
    82   35   79 1
    83   36   80 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9670
  Crash		| -3.7547
  Polar		| 0.0914
  FragIndex	| 1
  FragRMSD	| 0.667