@<TRIPOS>MOLECULE
BindingDB_50059889
 62 69 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       113.7238   21.8605   62.8150  C     
2    N       113.2161   20.6408   62.1617  N     
3    N       115.9859   19.6983   63.3930  N     
4    C       113.7770   19.3949   62.2654  C     
5    C       114.9935   18.9605   62.8457  C     
6    O       114.6335   21.5760   63.8982  O     
7    C       115.9589   21.1146   63.6440  C     
8    C       115.3495   17.5956   62.8510  C     
9    C       112.9471   18.4404   61.6620  C     
10   C       114.4641   16.6357   62.2965  C     
11   C       113.2740   17.0676   61.6958  C     
12   C       112.0798   20.4952   61.4053  C     
13   C       116.9777   18.8496   63.7590  C     
14   C       114.3897   22.9317   61.8666  C     
15   C       116.6101   17.5323   63.4478  C     
16   C       111.8841   19.1359   61.1109  C     
17   C       116.7361   22.0217   62.6434  C     
18   C       114.4785   15.2729   62.1717  C     
19   N       113.4003   14.8605   61.5473  N     
20   C       115.8970   22.6897   61.5019  C     
21   C       112.5295   15.9153   61.1805  C     
22   O       115.3059   14.4774   62.5784  O     
23   C       112.6021   22.5316   63.6791  C     
24   N       116.1614   22.1508   60.1364  N     
25   O       113.5961   23.0882   60.6718  O     
26   C       111.1237   21.4200   60.9114  C     
27   C       118.2229   19.1202   64.3688  C     
28   C       110.7736   18.6765   60.3742  C     
29   C       117.4852   16.4664   63.7447  C     
30   C       115.8578   20.7396   59.8803  C     
31   C       113.4722   24.4092   60.1163  C     
32   C       110.0047   20.9780   60.1785  C     
33   C       119.0951   18.0554   64.6670  C     
34   C       118.7269   16.7323   64.3550  C     
35   C       109.8290   19.6088   59.9121  C     
36   H       116.4294   21.2546   64.6226  H     
37   H       114.3754   23.8764   62.4268  H     
38   H       117.1808   22.8312   63.2368  H     
39   H       117.5754   21.4630   62.2167  H     
40   H       113.2137   13.9220   61.3685  H     
41   H       116.3229   23.6940   61.3961  H     
42   H       111.5638   15.8074   61.6765  H     
43   H       112.4141   15.9653   60.0973  H     
44   H       111.8092   22.9622   63.0806  H     
45   H       113.0054   23.3457   64.2879  H     
46   H       112.1650   21.8045   64.3606  H     
47   H       115.6286   22.7038   59.4524  H     
48   H       117.1553   22.2923   59.9219  H     
49   H       111.2216   22.4206   61.0548  H     
50   H       118.5045   20.0770   64.5883  H     
51   H       110.6405   17.6864   60.1730  H     
52   H       117.2434   15.5047   63.5306  H     
53   H       116.2712   20.1393   60.6800  H     
54   H       116.3152   20.4353   58.9394  H     
55   H       114.7829   20.5792   59.8105  H     
56   H       112.9386   25.0665   60.8083  H     
57   H       112.8934   24.3379   59.1940  H     
58   H       114.4478   24.8435   59.8845  H     
59   H       109.3138   21.6523   59.8414  H     
60   H       120.0002   18.2434   65.1046  H     
61   H       119.3648   15.9623   64.5702  H     
62   H       109.0156   19.2918   59.3798  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   14 1
     4    1   23 1
     5    2    4 1
     6    2   12 1
     7    3    5 1
     8    3    7 1
     9    3   13 1
    10    4    5 1
    11    4    9 2
    12    5    8 2
    13    6    7 1
    14    7   17 1
    15    8   10 1
    16    8   15 1
    17    9   11 1
    18    9   16 1
    19   10   11 2
    20   10   18 1
    21   11   21 1
    22   12   16 2
    23   12   26 1
    24   13   15 2
    25   13   27 1
    26   14   20 1
    27   14   25 1
    28   15   29 1
    29   16   28 1
    30   17   20 1
    31   18   19 1
    32   18   22 2
    33   19   21 1
    34   20   24 1
    35   24   30 1
    36   25   31 1
    37   26   32 2
    38   27   33 2
    39   28   35 2
    40   29   34 2
    41   32   35 1
    42   33   34 1
    43    7   36 1
    44   14   37 1
    45   17   38 1
    46   17   39 1
    47   19   40 1
    48   20   41 1
    49   21   42 1
    50   21   43 1
    51   23   44 1
    52   23   45 1
    53   23   46 1
    54   24   47 1
    55   24   48 1
    56   26   49 1
    57   27   50 1
    58   28   51 1
    59   29   52 1
    60   30   53 1
    61   30   54 1
    62   30   55 1
    63   31   56 1
    64   31   57 1
    65   31   58 1
    66   32   59 1
    67   33   60 1
    68   34   61 1
    69   35   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.4424
  Crash		| -1.0660
  Polar		| 4.3170
  FragIndex	| 1
  FragRMSD	| 1.328

@<TRIPOS>MOLECULE
BindingDB_50295809
 49 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       113.1490   21.7393   62.6350  C     
2    C       113.9940   21.8067   63.9448  C     
3    C       115.5205   21.9619   63.7102  C     
4    C       116.1153   20.9321   62.7360  C     
5    N       115.8492   19.5870   63.1569  N     
6    N       112.9519   20.4621   61.9650  N     
7    C       113.5773   19.2531   62.1168  C     
8    C       114.7943   18.8461   62.7393  C     
9    C       115.1180   17.4786   62.8913  C     
10   C       112.7803   18.2587   61.5217  C     
11   C       113.1247   16.8962   61.6199  C     
12   C       114.2781   16.4973   62.3080  C     
13   C       114.3508   15.1367   62.1718  C     
14   N       113.3281   14.6996   61.4770  N     
15   C       112.4405   15.7220   61.0717  C     
16   C       116.3524   17.4213   63.5435  C     
17   C       116.7728   18.7479   63.7075  C     
18   C       118.0019   19.0435   64.3402  C     
19   C       118.8245   17.9907   64.7842  C     
20   C       118.4099   16.6559   64.6080  C     
21   C       117.1694   16.3663   64.0007  C     
22   C       111.8594   20.2568   61.1554  C     
23   C       111.7170   18.8884   60.8977  C     
24   C       110.6389   18.4018   60.1257  C     
25   C       109.6915   19.3123   59.6192  C     
26   C       109.8327   20.6952   59.8613  C     
27   C       110.9204   21.1730   60.6198  C     
28   O       115.2279   14.3777   62.5422  O     
29   O       113.6519   20.6885   64.7637  O     
30   O       116.2668   21.9563   64.9284  O     
31   H       112.1551   22.1044   62.9383  H     
32   H       113.5330   22.4539   61.9162  H     
33   H       113.6841   22.6971   64.5105  H     
34   H       115.6677   22.9529   63.2736  H     
35   H       115.7159   21.0957   61.7279  H     
36   H       117.1868   21.1018   62.6394  H     
37   H       113.1973   13.7647   61.2520  H     
38   H       111.4556   15.5845   61.5216  H     
39   H       112.3734   15.7674   59.9842  H     
40   H       118.3035   20.0078   64.4763  H     
41   H       119.7240   18.1917   65.2194  H     
42   H       119.0141   15.8884   64.9261  H     
43   H       116.8967   15.3972   63.9045  H     
44   H       110.5261   17.4067   59.9339  H     
45   H       108.8968   18.9689   59.0741  H     
46   H       109.1401   21.3460   59.4935  H     
47   H       111.0140   22.1760   60.7774  H     
48   H       114.0125   20.8877   65.6556  H     
49   H       116.0319   21.1193   65.4276  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    2    3 1
     4    2   29 1
     5    3    4 1
     6    3   30 1
     7    4    5 1
     8    5    8 1
     9    5   17 1
    10    6    7 1
    11    6   22 1
    12    7    8 2
    13    7   10 1
    14    8    9 1
    15    9   12 2
    16    9   16 1
    17   10   11 2
    18   10   23 1
    19   11   12 1
    20   11   15 1
    21   12   13 1
    22   13   14 1
    23   13   28 2
    24   14   15 1
    25   16   17 2
    26   16   21 1
    27   17   18 1
    28   18   19 2
    29   19   20 1
    30   20   21 2
    31   22   23 2
    32   22   27 1
    33   23   24 1
    34   24   25 2
    35   25   26 1
    36   26   27 2
    37    1   31 1
    38    1   32 1
    39    2   33 1
    40    3   34 1
    41    4   35 1
    42    4   36 1
    43   14   37 1
    44   15   38 1
    45   15   39 1
    46   18   40 1
    47   19   41 1
    48   20   42 1
    49   21   43 1
    50   24   44 1
    51   25   45 1
    52   26   46 1
    53   27   47 1
    54   29   48 1
    55   30   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3418
  Crash		| -0.7366
  Polar		| 2.2096
  FragIndex	| 1
  FragRMSD	| 1.006

@<TRIPOS>MOLECULE
BindingDB_50295810
 49 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       113.1344   18.2006   61.3747  C     
2    C       115.4082   17.4700   62.8745  C     
3    N       113.5357   20.4160   61.4112  N     
4    C       114.0943   21.7345   61.6426  C     
5    C       114.5196   21.9088   63.0303  C     
6    C       114.0569   19.2019   61.7742  C     
7    C       115.2300   18.8266   62.5134  C     
8    N       116.3146   19.5163   62.9987  N     
9    C       116.6987   20.8714   62.6918  C     
10   C       115.8218   21.8085   63.3620  C     
11   C       114.5594   16.4772   62.3384  C     
12   C       113.4158   16.8298   61.6124  C     
13   C       112.8201   15.6373   61.2758  C     
14   N       113.5556   14.6452   61.7279  N     
15   C       114.5968   15.1092   62.3671  C     
16   O       111.8348   15.4293   60.5964  O     
17   O       115.4867   14.3754   62.7818  O     
18   C       112.0500   18.8399   60.7682  C     
19   C       112.3225   20.2102   60.7961  C     
20   C       111.3754   21.1281   60.2769  C     
21   C       110.1471   20.6687   59.7664  C     
22   C       109.8726   19.2903   59.7648  C     
23   C       110.8166   18.3740   60.2504  C     
24   C       117.0685   18.6756   63.7704  C     
25   C       116.5156   17.3927   63.7212  C     
26   C       117.0441   16.3635   64.5381  C     
27   C       118.1628   16.6141   65.3510  C     
28   C       118.7457   17.8984   65.3738  C     
29   C       118.1949   18.9310   64.5868  C     
30   C       113.5507   21.9603   64.0053  C     
31   O       113.6637   21.2804   65.0295  O     
32   C       112.3918   22.8083   63.9111  C     
33   H       114.8971   21.9008   60.9230  H     
34   H       113.3802   22.5548   61.4560  H     
35   H       117.7173   21.0939   63.0057  H     
36   H       116.7239   20.9964   61.6083  H     
37   H       116.1104   22.0985   64.2726  H     
38   H       113.3695   13.6964   61.5813  H     
39   H       111.5450   22.1319   60.2806  H     
40   H       109.4298   21.3280   59.4446  H     
41   H       108.9771   18.9523   59.4011  H     
42   H       110.5642   17.3915   60.2515  H     
43   H       116.6135   15.4450   64.5868  H     
44   H       118.5431   15.8713   65.9463  H     
45   H       119.5587   18.0813   65.9669  H     
46   H       118.6136   19.8571   64.6404  H     
47   H       112.7312   23.8509   63.9412  H     
48   H       111.6631   22.6341   64.7078  H     
49   H       111.8928   22.6151   62.9434  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1   12 2
     3    1   18 1
     4    2    7 1
     5    2   11 2
     6    2   25 1
     7    3    4 1
     8    3    6 1
     9    3   19 1
    10    4    5 1
    11    5   10 2
    12    5   30 1
    13    6    7 2
    14    7    8 1
    15    8    9 1
    16    8   24 1
    17    9   10 1
    18   11   12 1
    19   11   15 1
    20   12   13 1
    21   13   14 1
    22   13   16 2
    23   14   15 1
    24   15   17 2
    25   18   19 2
    26   18   23 1
    27   19   20 1
    28   20   21 2
    29   21   22 1
    30   22   23 2
    31   24   25 2
    32   24   29 1
    33   25   26 1
    34   26   27 2
    35   27   28 1
    36   28   29 2
    37   30   31 2
    38   30   32 1
    39    4   33 1
    40    4   34 1
    41    9   35 1
    42    9   36 1
    43   10   37 1
    44   14   38 1
    45   20   39 1
    46   21   40 1
    47   22   41 1
    48   23   42 1
    49   26   43 1
    50   27   44 1
    51   28   45 1
    52   29   46 1
    53   32   47 1
    54   32   48 1
    55   32   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6179
  Crash		| -1.1994
  Polar		| 2.1202
  FragIndex	| 1
  FragRMSD	| 1.468

@<TRIPOS>MOLECULE
BindingDB_50295811
 54 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       112.7778   18.2629   61.4820  C     
2    C       115.1234   17.5280   62.8751  C     
3    N       113.0222   20.4936   61.8256  N     
4    C       113.5649   21.8420   61.9336  C     
5    C       115.0868   22.1226   62.1827  C     
6    C       113.5412   19.2632   62.1252  C     
7    C       114.6644   18.8600   62.9015  C     
8    N       115.3856   19.5435   63.8238  N     
9    C       114.9620   20.7675   64.4390  C     
10   C       115.4809   22.0193   63.6944  C     
11   C       114.3753   16.5501   62.1821  C     
12   C       113.1988   16.9078   61.5041  C     
13   C       112.7186   15.7373   60.9701  C     
14   C       114.5058   15.1951   62.0397  C     
15   O       111.7229   15.5428   60.2899  O     
16   O       115.3225   14.4381   62.5312  O     
17   C       111.6843   18.9112   60.8965  C     
18   C       111.8554   20.2779   61.1379  C     
19   C       110.8955   21.2079   60.6679  C     
20   C       109.7743   20.7529   59.9500  C     
21   C       109.6042   19.3769   59.7121  C     
22   C       110.5516   18.4538   60.1907  C     
23   C       116.3753   18.7306   64.2929  C     
24   C       116.2559   17.4697   63.6943  C     
25   C       117.1940   16.4572   63.9912  C     
26   C       118.2223   16.7067   64.9240  C     
27   C       118.3198   17.9656   65.5461  C     
28   C       117.4062   18.9870   65.2228  C     
29   N       113.5144   14.7555   61.3049  N     
30   O       116.9038   22.0708   63.8521  O     
31   C       115.4143   23.4895   61.6655  C     
32   O       115.8363   21.1734   61.4116  O     
33   O       114.9612   24.5838   62.3357  O     
34   O       116.0329   23.6594   60.4680  O     
35   C       116.3076   24.9130   59.8314  C     
36   H       113.3430   22.3242   60.9733  H     
37   H       112.9812   22.3785   62.6876  H     
38   H       113.8705   20.7927   64.5088  H     
39   H       115.3059   20.8147   65.4727  H     
40   H       115.0681   22.8729   64.2393  H     
41   H       110.9996   22.2092   60.8396  H     
42   H       109.0803   21.4223   59.6070  H     
43   H       108.7840   19.0490   59.1957  H     
44   H       110.3841   17.4692   60.0251  H     
45   H       117.1680   15.5520   63.5363  H     
46   H       118.9018   15.9748   65.1446  H     
47   H       119.0630   18.1414   66.2250  H     
48   H       117.4943   19.8999   65.6685  H     
49   H       113.3800   13.8237   61.0658  H     
50   H       117.1549   23.0023   63.6675  H     
51   H       116.7800   21.3193   61.6452  H     
52   H       115.3843   25.4750   59.6809  H     
53   H       116.7691   24.7262   58.8617  H     
54   H       116.9948   25.5019   60.4453  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1   12 2
     3    1   17 1
     4    2    7 1
     5    2   11 2
     6    2   24 1
     7    3    4 1
     8    3    6 1
     9    3   18 1
    10    4    5 1
    11    5   10 1
    12    5   31 1
    13    5   32 1
    14    6    7 2
    15    7    8 1
    16    8    9 1
    17    8   23 1
    18    9   10 1
    19   10   30 1
    20   11   12 1
    21   11   14 1
    22   12   13 1
    23   13   15 2
    24   13   29 1
    25   14   16 2
    26   14   29 1
    27   17   18 2
    28   17   22 1
    29   18   19 1
    30   19   20 2
    31   20   21 1
    32   21   22 2
    33   23   24 2
    34   23   28 1
    35   24   25 1
    36   25   26 2
    37   26   27 1
    38   27   28 2
    39   31   33 2
    40   31   34 1
    41   34   35 1
    42    4   36 1
    43    4   37 1
    44    9   38 1
    45    9   39 1
    46   10   40 1
    47   19   41 1
    48   20   42 1
    49   21   43 1
    50   22   44 1
    51   25   45 1
    52   26   46 1
    53   27   47 1
    54   28   48 1
    55   29   49 1
    56   30   50 1
    57   32   51 1
    58   35   52 1
    59   35   53 1
    60   35   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8601
  Crash		| -0.6602
  Polar		| 2.1228
  FragIndex	| 1
  FragRMSD	| 0.283