@<TRIPOS>MOLECULE
BindingDB_50148292
 50 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.8473   66.1308   76.5096  C     
2    C        10.7989   67.5420   77.2505  C     
3    O        11.5331   66.3942   76.7510  O     
4    N        13.2745   64.9499   76.0069  N     
5    O        13.8257   67.0216   76.7930  O     
6    O        14.5416   62.6022   75.5684  O     
7    C         9.3613   67.1134   77.7577  C     
8    C        13.3996   62.6513   76.0161  C     
9    C         8.9742   65.6826   77.5763  C     
10   C        12.5071   63.7655   75.7452  C     
11   C        11.5603   68.4278   78.2868  C     
12   C        10.7241   68.5543   76.0755  C     
13   C         9.0294   65.0636   76.3062  C     
14   C         8.4858   64.9260   78.6724  C     
15   C        11.8883   63.7789   74.3048  C     
16   C        10.7817   61.3721   74.0814  C     
17   C        11.7981   62.4205   73.5295  C     
18   C        10.4898   69.9432   76.7128  C     
19   C        10.8928   69.8135   78.1984  C     
20   C        11.4022   59.9633   74.2687  C     
21   C         8.1177   63.5759   78.5145  C     
22   C         8.6639   63.7133   76.1456  C     
23   C         8.2081   62.9695   77.2522  C     
24   H        14.2337   64.8811   75.8459  H     
25   H         9.2801   67.3626   78.8195  H     
26   H         8.5832   67.7136   77.2760  H     
27   H        13.0471   61.8417   76.4782  H     
28   H        11.6710   63.6843   76.4503  H     
29   H        11.5216   68.0264   79.3021  H     
30   H        12.6118   68.5425   78.0043  H     
31   H        11.6753   68.5797   75.5364  H     
32   H         9.9402   68.3036   75.3601  H     
33   H         9.3532   65.5900   75.4911  H     
34   H         8.3966   65.3511   79.5974  H     
35   H        10.8750   64.1944   74.3654  H     
36   H        12.4683   64.4720   73.6782  H     
37   H        10.3713   61.6877   75.0431  H     
38   H         9.9364   61.3002   73.3969  H     
39   H        11.5272   62.6513   72.4963  H     
40   H        12.8122   62.0033   73.4996  H     
41   H        11.1034   70.7000   76.2179  H     
42   H         9.4381   70.2375   76.6305  H     
43   H        10.0078   69.8370   78.8403  H     
44   H        11.5789   70.6066   78.5159  H     
45   H        11.8599   59.6302   73.3312  H     
46   H        10.6282   59.2494   74.5612  H     
47   H        12.1687   59.9992   75.0535  H     
48   H         7.7913   63.0398   79.3218  H     
49   H         8.7326   63.2692   75.2285  H     
50   H         7.9423   61.9901   77.1354  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 am
     3    1    5 2
     4    2    3 1
     5    2    7 1
     6    2   11 1
     7    2   12 1
     8    4   10 1
     9    6    8 2
    10    7    9 1
    11    8   10 1
    12    9   13 1
    13    9   14 2
    14   10   15 1
    15   11   19 1
    16   12   18 1
    17   13   22 2
    18   14   21 1
    19   15   17 1
    20   16   17 1
    21   16   20 1
    22   18   19 1
    23   21   23 2
    24   22   23 1
    25    4   24 1
    26    7   25 1
    27    7   26 1
    28    8   27 1
    29   10   28 1
    30   11   29 1
    31   11   30 1
    32   12   31 1
    33   12   32 1
    34   13   33 1
    35   14   34 1
    36   15   35 1
    37   15   36 1
    38   16   37 1
    39   16   38 1
    40   17   39 1
    41   17   40 1
    42   18   41 1
    43   18   42 1
    44   19   43 1
    45   19   44 1
    46   20   45 1
    47   20   46 1
    48   20   47 1
    49   21   48 1
    50   22   49 1
    51   23   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7114
  Crash		| -1.4504
  Polar		| 0.0708
  FragIndex	| 1
  FragRMSD	| 1.237

@<TRIPOS>MOLECULE
BindingDB_50148296
 43 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.8171   66.1439   76.4074  C     
2    N        13.4986   65.0962   75.8955  N     
3    O        11.4628   66.2369   76.3583  O     
4    O        13.5404   67.0512   77.1050  O     
5    O        15.0759   62.8839   75.3851  O     
6    C        10.6247   67.1927   77.0326  C     
7    C         9.1340   66.8622   76.7395  C     
8    C        13.9341   62.8167   75.8256  C     
9    C         8.7565   65.4582   77.0666  C     
10   C        12.9420   63.8323   75.5125  C     
11   C        10.9562   68.6590   76.6614  C     
12   C         8.5408   65.0494   78.4050  C     
13   C         8.5787   64.4962   76.0433  C     
14   C        12.4757   63.7274   74.0241  C     
15   C        11.0973   61.4925   74.5504  C     
16   C        11.2233   62.8319   73.7730  C     
17   C        11.7399   60.2511   73.8876  C     
18   C         8.1927   63.1749   76.3429  C     
19   C         8.1248   63.7365   78.7053  C     
20   C         7.9441   62.8003   77.6725  C     
21   H        14.4659   65.1217   76.0472  H     
22   H        10.7882   67.0773   78.1056  H     
23   H         8.4854   67.5188   77.3241  H     
24   H         8.9289   67.0694   75.6875  H     
25   H        13.7052   62.0566   76.4243  H     
26   H        12.0751   63.6569   76.1692  H     
27   H        11.9563   68.9222   77.0291  H     
28   H        10.2373   69.3487   77.1170  H     
29   H        10.9372   68.7998   75.5865  H     
30   H         8.6699   65.7134   79.1756  H     
31   H         8.7267   64.7507   75.0660  H     
32   H        12.2178   64.7340   73.6749  H     
33   H        13.2809   63.3790   73.3743  H     
34   H        11.5192   61.6191   75.5464  H     
35   H        10.0305   61.2746   74.6787  H     
36   H        10.3480   63.4350   74.0160  H     
37   H        11.1621   62.6102   72.6955  H     
38   H        11.2167   59.9898   72.9627  H     
39   H        11.6728   59.3990   74.5710  H     
40   H        12.7946   60.4287   73.6608  H     
41   H         8.0757   62.4896   75.5914  H     
42   H         7.9464   63.4627   79.6779  H     
43   H         7.6435   61.8463   77.8907  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    4 2
     4    2   10 1
     5    3    6 1
     6    5    8 2
     7    6    7 1
     8    6   11 1
     9    7    9 1
    10    8   10 1
    11    9   12 2
    12    9   13 1
    13   10   14 1
    14   12   19 1
    15   13   18 2
    16   14   16 1
    17   15   16 1
    18   15   17 1
    19   18   20 1
    20   19   20 2
    21    2   21 1
    22    6   22 1
    23    7   23 1
    24    7   24 1
    25    8   25 1
    26   10   26 1
    27   11   27 1
    28   11   28 1
    29   11   29 1
    30   12   30 1
    31   13   31 1
    32   14   32 1
    33   14   33 1
    34   15   34 1
    35   15   35 1
    36   16   36 1
    37   16   37 1
    38   17   38 1
    39   17   39 1
    40   17   40 1
    41   18   41 1
    42   19   42 1
    43   20   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.9235
  Crash		| -0.5399
  Polar		| 0.2298
  FragIndex	| 1
  FragRMSD	| 1.011

@<TRIPOS>MOLECULE
BindingDB_50148298
 49 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.4715   65.0692   77.0527  C     
2    O        11.8177   66.0677   76.4099  O     
3    C        10.9428   67.0732   76.9257  C     
4    N        13.2451   64.1608   76.4191  N     
5    O        12.3595   64.9412   78.3896  O     
6    C         9.4987   66.7624   76.4255  C     
7    O        12.7191   64.5213   72.8518  O     
8    C        11.4835   68.4850   76.4992  C     
9    C        12.6760   64.7203   74.0616  C     
10   C         9.0047   65.4205   76.8396  C     
11   C        13.5036   63.9847   75.0108  C     
12   C        10.6027   69.6539   77.0084  C     
13   C        12.9511   68.7016   76.9842  C     
14   C         8.7855   64.3859   75.8958  C     
15   C         8.6943   65.1733   78.1971  C     
16   C        13.5469   62.4436   74.7245  C     
17   C        11.7680   60.5523   74.3962  C     
18   C        12.3626   61.6403   75.3494  C     
19   C        10.4638   60.9764   73.6925  C     
20   C         8.2003   63.9249   78.6078  C     
21   C         8.2893   63.1339   76.3076  C     
22   C         8.0008   62.9026   77.6626  C     
23   H        10.9302   67.0473   78.0184  H     
24   H        13.6891   63.5276   77.0089  H     
25   H         8.7853   67.4977   76.8027  H     
26   H         9.4810   66.8564   75.3350  H     
27   H        11.4984   68.5283   75.4082  H     
28   H        11.9371   65.2794   74.3766  H     
29   H        14.5123   64.3606   74.8409  H     
30   H         9.6138   69.6293   76.5399  H     
31   H        11.0489   70.6199   76.7632  H     
32   H        10.4734   69.5949   78.0923  H     
33   H        12.9978   68.6391   78.0757  H     
34   H        13.3229   69.6789   76.6744  H     
35   H        13.6142   67.9432   76.5646  H     
36   H         8.9938   64.5319   74.9090  H     
37   H         8.8363   65.9010   78.8989  H     
38   H        13.5794   62.2841   73.6443  H     
39   H        14.4882   62.0373   75.1167  H     
40   H        12.5165   60.2770   73.6418  H     
41   H        11.5480   59.6517   74.9765  H     
42   H        12.7231   61.1404   76.2509  H     
43   H        11.5591   62.3131   75.6619  H     
44   H         9.6735   61.1421   74.4239  H     
45   H        10.1388   60.1912   73.0092  H     
46   H        10.6178   61.8978   73.1223  H     
47   H         7.9715   63.7586   79.5882  H     
48   H         8.1171   62.4012   75.6149  H     
49   H         7.6364   61.9933   77.9557  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 am
     3    1    5 2
     4    2    3 1
     5    3    6 1
     6    3    8 1
     7    4   11 1
     8    6   10 1
     9    7    9 2
    10    8   12 1
    11    8   13 1
    12    9   11 1
    13   10   14 1
    14   10   15 2
    15   11   16 1
    16   14   21 2
    17   15   20 1
    18   16   18 1
    19   17   18 1
    20   17   19 1
    21   20   22 2
    22   21   22 1
    23    3   23 1
    24    4   24 1
    25    6   25 1
    26    6   26 1
    27    8   27 1
    28    9   28 1
    29   11   29 1
    30   12   30 1
    31   12   31 1
    32   12   32 1
    33   13   33 1
    34   13   34 1
    35   13   35 1
    36   14   36 1
    37   15   37 1
    38   16   38 1
    39   16   39 1
    40   17   40 1
    41   17   41 1
    42   18   42 1
    43   18   43 1
    44   19   44 1
    45   19   45 1
    46   19   46 1
    47   20   47 1
    48   21   48 1
    49   22   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2746
  Crash		| -1.1036
  Polar		| 0.4119
  FragIndex	| 1
  FragRMSD	| 1.336

@<TRIPOS>MOLECULE
BindingDB_50148310
 46 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.7811   66.2318   76.4687  C     
2    N        13.3827   65.1386   75.9506  N     
3    O        11.4259   66.3076   76.6838  O     
4    O        13.6159   67.2217   76.8544  O     
5    O        14.8355   62.8352   75.2549  O     
6    C        10.7425   67.4053   77.3165  C     
7    C        13.8038   62.8394   75.9262  C     
8    C         9.2457   67.0707   77.6647  C     
9    C         8.8573   65.6333   77.5891  C     
10   C        12.7788   63.8533   75.7697  C     
11   C        10.8523   68.7230   76.4746  C     
12   C         8.4071   64.9086   78.7265  C     
13   C         8.8665   64.9565   76.3481  C     
14   C        12.0181   63.7337   74.4115  C     
15   C        11.8209   61.2864   73.5114  C     
16   C        11.1400   62.4518   74.2768  C     
17   C        10.8174   70.0090   77.3434  C     
18   C        11.1323   59.9038   73.7222  C     
19   C         8.0358   63.5485   78.6388  C     
20   C         8.4979   63.5921   76.2508  C     
21   C         8.0771   62.8892   77.3946  C     
22   H        14.3540   65.1858   75.8590  H     
23   H        11.2597   67.5587   78.2725  H     
24   H        13.6913   62.1113   76.6001  H     
25   H         9.0462   67.4390   78.6796  H     
26   H         8.5484   67.6098   77.0166  H     
27   H        12.0447   63.7114   76.5765  H     
28   H        11.7940   68.7410   75.9186  H     
29   H        10.0491   68.7650   75.7285  H     
30   H         8.3931   65.3584   79.6449  H     
31   H         9.1812   65.4317   75.4972  H     
32   H        11.3518   64.5913   74.3358  H     
33   H        12.7297   63.8137   73.5789  H     
34   H        11.8333   61.4981   72.4374  H     
35   H        12.8595   61.1724   73.8422  H     
36   H        10.8361   62.1142   75.2662  H     
37   H        10.2360   62.7004   73.7316  H     
38   H         9.9031   70.0520   77.9408  H     
39   H        10.8531   70.8923   76.6948  H     
40   H        11.6863   70.0306   78.0106  H     
41   H        11.2050   59.6099   74.7786  H     
42   H        11.6276   59.1388   73.1145  H     
43   H        10.0699   59.9461   73.4375  H     
44   H         7.7437   63.0339   79.4790  H     
45   H         8.5512   63.0988   75.3388  H     
46   H         7.8280   61.8953   77.3282  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    4 2
     4    2   10 1
     5    3    6 1
     6    5    7 2
     7    6    8 1
     8    6   11 1
     9    7   10 1
    10    8    9 1
    11    9   12 1
    12    9   13 2
    13   10   14 1
    14   11   17 1
    15   12   19 2
    16   13   20 1
    17   14   16 1
    18   15   16 1
    19   15   18 1
    20   19   21 1
    21   20   21 2
    22    2   22 1
    23    6   23 1
    24    7   24 1
    25    8   25 1
    26    8   26 1
    27   10   27 1
    28   11   28 1
    29   11   29 1
    30   12   30 1
    31   13   31 1
    32   14   32 1
    33   14   33 1
    34   15   34 1
    35   15   35 1
    36   16   36 1
    37   16   37 1
    38   17   38 1
    39   17   39 1
    40   17   40 1
    41   18   41 1
    42   18   42 1
    43   18   43 1
    44   19   44 1
    45   20   45 1
    46   21   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.7401
  Crash		| -0.5612
  Polar		| 0.0746
  FragIndex	| 1
  FragRMSD	| 1.172