@<TRIPOS>MOLECULE
BindingDB_8726
 24 25 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4822   95.0780   34.0914  C     
2    C        49.3894   96.4865   34.1267  C     
3    C        50.1657   97.2209   35.0420  C     
4    C        51.0361   96.5506   35.9237  C     
5    C        51.1288   95.1425   35.8888  C     
6    C        50.3689   94.4004   34.9580  C     
7    O        48.7318   94.3649   33.2140  O     
8    Cl       50.0587   98.9131   35.0779  Cl    
9    O        50.4070   93.0295   34.9373  O     
10   C        51.5149   92.4193   34.4006  C     
11   C        51.9344   91.1800   34.9447  C     
12   C        52.1928   92.9125   33.2555  C     
13   C        53.2745   92.2068   32.6903  C     
14   C        53.6897   90.9856   33.2541  C     
15   C        53.0150   90.4709   34.3818  C     
16   Cl       51.1321   90.5051   36.2729  Cl    
17   Cl       54.9662   90.1176   32.5566  Cl    
18   H        48.7498   96.9721   33.4910  H     
19   H        51.6009   97.0740   36.5953  H     
20   H        51.7617   94.6632   36.5322  H     
21   H        48.4923   94.9862   32.4908  H     
22   H        51.9078   93.7897   32.8242  H     
23   H        53.7510   92.5897   31.8675  H     
24   H        53.3163   89.5798   34.7865  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    3    8 1
     7    4    5 2
     8    5    6 1
     9    6    9 1
    10    9   10 1
    11   10   11 2
    12   10   12 1
    13   11   15 1
    14   11   16 1
    15   12   13 2
    16   13   14 1
    17   14   15 2
    18   14   17 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22    7   21 1
    23   12   22 1
    24   13   23 1
    25   15   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5004
  Crash		| -0.5318
  Polar		| 0.0030
  FragIndex	| 1
  FragRMSD	| 0.111

@<TRIPOS>MOLECULE
BindingDB_25401
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4050   95.0568   34.0401  C     
2    C        49.3169   96.4637   34.0288  C     
3    C        50.1536   97.2479   34.8546  C     
4    C        51.0814   96.5938   35.6996  C     
5    C        51.1600   95.1877   35.7253  C     
6    C        50.3318   94.4133   34.8861  C     
7    O        48.6090   94.3151   33.2278  O     
8    O        50.3794   93.0414   34.8996  O     
9    C        51.4856   92.4172   34.3583  C     
10   C        51.8981   91.1838   34.9184  C     
11   C        52.1696   92.9033   33.2166  C     
12   C        53.2552   92.1986   32.6678  C     
13   C        53.6616   90.9774   33.2363  C     
14   C        52.9812   90.4712   34.3608  C     
15   Cl       51.0980   90.5205   36.2587  Cl    
16   Cl       54.9554   90.1175   32.5595  Cl    
17   C        50.0305   98.7239   34.8163  C     
18   H        48.6366   96.9160   33.4106  H     
19   H        51.6984   97.1328   36.3106  H     
20   H        51.8242   94.7276   36.3518  H     
21   H        48.4690   94.8585   32.4209  H     
22   H        51.8808   93.7773   32.7769  H     
23   H        53.7408   92.5768   31.8513  H     
24   H        53.2727   89.5787   34.7704  H     
25   H        50.1544   99.0812   33.7937  H     
26   H        50.7796   99.2135   35.4354  H     
27   H        49.0448   99.0190   35.1739  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   16 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22    7   21 1
    23   11   22 1
    24   12   23 1
    25   14   24 1
    26   17   25 1
    27   17   26 1
    28   17   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.9885
  Crash		| -0.5877
  Polar		| 0.0037
  FragIndex	| 1
  FragRMSD	| 0.174

@<TRIPOS>MOLECULE
BindingDB_25403
 25 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4058   95.1029   34.2106  C     
2    C        49.4162   96.5154   34.1941  C     
3    C        50.3084   97.2340   35.0209  C     
4    C        51.2066   96.5219   35.8452  C     
5    C        51.1890   95.1114   35.8689  C     
6    C        50.3147   94.3972   35.0234  C     
7    O        48.5682   94.4036   33.4021  O     
8    O        50.3334   93.0275   34.9598  O     
9    C        51.4129   92.4130   34.3651  C     
10   C        51.8340   91.1577   34.8611  C     
11   C        52.0837   92.9439   33.2340  C     
12   C        53.1727   92.2622   32.6527  C     
13   C        53.5802   91.0155   33.1617  C     
14   C        52.9043   90.4632   34.2671  C     
15   Cl       51.0710   90.4541   36.2047  Cl    
16   Cl       54.8831   90.1950   32.4562  Cl    
17   C        50.3238   98.5330   34.9944  C     
18   N        50.3321   99.6870   34.9650  N     
19   H        48.7905   97.0140   33.5553  H     
20   H        51.8987   97.0149   36.4195  H     
21   H        51.8455   94.6075   36.4722  H     
22   H        48.5629   94.8705   32.5381  H     
23   H        51.7947   93.8355   32.8359  H     
24   H        53.6700   92.6797   31.8545  H     
25   H        53.2050   89.5617   34.6402  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   16 1
    19   17   18 3
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23    7   22 1
    24   11   23 1
    25   12   24 1
    26   14   25 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8160
  Crash		| -0.5230
  Polar		| 0.0024
  FragIndex	| 1
  FragRMSD	| 0.142

@<TRIPOS>MOLECULE
BindingDB_25407
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4813   95.0639   34.2155  C     
2    C        49.4054   96.4728   34.2845  C     
3    C        50.2033   97.1968   35.2039  C     
4    C        51.0871   96.4791   36.0454  C     
5    C        51.1705   95.0763   35.9762  C     
6    C        50.3845   94.3604   35.0464  C     
7    O        48.6819   94.3765   33.3477  O     
8    O        50.4230   92.9932   34.9925  O     
9    C        51.5167   92.4078   34.3950  C     
10   C        51.9643   91.1557   34.8887  C     
11   C        52.1600   92.9641   33.2605  C     
12   C        53.2317   92.2937   32.6374  C     
13   C        53.6655   91.0484   33.1326  C     
14   C        53.0345   90.4851   34.2601  C     
15   Cl       51.2236   90.4253   36.2299  Cl    
16   Cl       54.9339   90.2298   32.3667  Cl    
17   C        50.1812   98.6820   35.3296  C     
18   C        49.3898   99.4927   34.2851  C     
19   H        48.7455   96.9651   33.6767  H     
20   H        51.6822   96.9706   36.7211  H     
21   H        51.8079   94.5766   36.6039  H     
22   H        48.5234   94.9697   32.5863  H     
23   H        51.8440   93.8567   32.8775  H     
24   H        53.6852   92.7167   31.8213  H     
25   H        53.3441   89.5752   34.6141  H     
26   H        49.7723   98.9511   36.3093  H     
27   H        51.2097   99.0388   35.2951  H     
28   H        49.7583   99.2872   33.2766  H     
29   H        49.4998  100.5700   34.4804  H     
30   H        48.3311   99.2414   34.3437  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   16 1
    19   17   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23    7   22 1
    24   11   23 1
    25   12   24 1
    26   14   25 1
    27   17   26 1
    28   17   27 1
    29   18   28 1
    30   18   29 1
    31   18   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5074
  Crash		| -0.9654
  Polar		| 0.0019
  FragIndex	| 1
  FragRMSD	| 0.139

@<TRIPOS>MOLECULE
BindingDB_25409
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.5618   94.8372   34.1031  C     
2    C        49.5057   96.2368   33.9562  C     
3    C        50.2858   97.0741   34.7850  C     
4    C        51.1588   96.4976   35.7312  C     
5    C        51.2288   95.0988   35.8694  C     
6    C        50.4481   94.2678   35.0326  C     
7    O        48.7791   94.0245   33.3410  O     
8    O        50.5443   92.9079   35.1075  O     
9    C        51.5817   92.3219   34.4080  C     
10   C        52.0360   91.0599   34.8489  C     
11   C        52.1738   92.8887   33.2509  C     
12   C        53.2173   92.2375   32.5725  C     
13   C        53.6685   90.9840   33.0254  C     
14   C        53.0708   90.3898   34.1561  C     
15   Cl       51.3741   90.3143   36.2206  Cl    
16   Cl       54.9267   90.1912   32.2221  Cl    
17   C        50.1278   98.5427   34.6774  C     
18   C        48.9206   99.0977   35.4848  C     
19   C        47.6062   98.2536   35.4844  C     
20   C        47.5156   97.1303   36.5453  C     
21   H        48.8622   96.6413   33.2712  H     
22   H        51.7390   97.0824   36.3419  H     
23   H        51.8488   94.6821   36.5667  H     
24   H        48.4948   94.5456   32.5584  H     
25   H        51.8648   93.7917   32.8932  H     
26   H        53.6345   92.6860   31.7525  H     
27   H        53.3926   89.4752   34.4725  H     
28   H        51.0379   99.0377   35.0353  H     
29   H        50.0276   98.8150   33.6207  H     
30   H        49.2444   99.2584   36.5155  H     
31   H        48.6845  100.0827   35.0692  H     
32   H        46.7568   98.9228   35.6427  H     
33   H        47.4688   97.7967   34.5018  H     
34   H        48.3439   96.4257   36.4475  H     
35   H        46.5798   96.5788   36.4059  H     
36   H        47.5271   97.5402   37.5588  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   16 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22    2   21 1
    23    4   22 1
    24    5   23 1
    25    7   24 1
    26   11   25 1
    27   12   26 1
    28   14   27 1
    29   17   28 1
    30   17   29 1
    31   18   30 1
    32   18   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5257
  Crash		| -2.0643
  Polar		| 0.0047
  FragIndex	| 1
  FragRMSD	| 0.287

@<TRIPOS>MOLECULE
BindingDB_25419
 37 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.1560   94.4669   34.2402  C     
2    C        48.8808   95.6072   35.0160  C     
3    C        49.8785   96.1852   35.8340  C     
4    C        51.1649   95.6006   35.8598  C     
5    C        51.4412   94.4512   35.0858  C     
6    C        50.4384   93.8740   34.2601  C     
7    O        48.1726   93.9251   33.4796  O     
8    O        50.6015   92.7677   33.4599  O     
9    C        51.7678   92.0607   33.5312  C     
10   C        52.0042   91.0859   34.5295  C     
11   C        52.6971   92.2227   32.4825  C     
12   C        53.8655   91.4406   32.4341  C     
13   C        54.1073   90.4825   33.4371  C     
14   C        53.1744   90.2965   34.4784  C     
15   Cl       50.8995   90.8305   35.7843  Cl    
16   C        49.5365   97.3508   36.6748  C     
17   Cl       55.5068   89.5340   33.3666  Cl    
18   C        49.1782   98.5263   35.8437  C     
19   C        47.5065  100.0921   34.9725  C     
20   C        48.5210  100.8370   34.3449  C     
21   C        49.8619  100.4203   34.4411  C     
22   C        50.1874   99.2721   35.1878  C     
23   C        47.8311   98.9285   35.6938  C     
24   H        47.9377   96.0128   34.9850  H     
25   H        51.9068   96.0025   36.4386  H     
26   H        52.3746   94.0351   35.1323  H     
27   H        47.3848   93.8648   34.0715  H     
28   H        52.5118   92.9005   31.7383  H     
29   H        54.5210   91.5576   31.6590  H     
30   H        53.3478   89.5840   35.1915  H     
31   H        48.7023   97.0707   37.3327  H     
32   H        50.3634   97.6127   37.3346  H     
33   H        46.5327  100.3974   34.9085  H     
34   H        48.2851  101.6844   33.8241  H     
35   H        50.5970  100.9583   33.9783  H     
36   H        51.1662   98.9902   35.2567  H     
37   H        47.0787   98.3929   36.1249  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   16 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   17 1
    19   16   18 1
    20   18   22 2
    21   18   23 1
    22   19   20 1
    23   19   23 2
    24   20   21 2
    25   21   22 1
    26    2   24 1
    27    4   25 1
    28    5   26 1
    29    7   27 1
    30   11   28 1
    31   12   29 1
    32   14   30 1
    33   16   31 1
    34   16   32 1
    35   19   33 1
    36   20   34 1
    37   21   35 1
    38   22   36 1
    39   23   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.3562
  Crash		| -4.2656
  Polar		| 0.7664
  FragIndex	| 1
  FragRMSD	| 1.072

@<TRIPOS>MOLECULE
BindingDB_25420
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4868   94.8741   34.0674  C     
2    C        49.4008   96.2729   33.9532  C     
3    C        50.2642   97.1081   34.6904  C     
4    C        51.2189   96.5259   35.5518  C     
5    C        51.2960   95.1277   35.6824  C     
6    C        50.4367   94.2925   34.9361  C     
7    O        48.6776   94.0744   33.3356  O     
8    O        50.5010   92.9261   35.0157  O     
9    C        51.5387   92.2738   34.3861  C     
10   C        51.9445   91.0227   34.9018  C     
11   C        52.1840   92.7818   33.2325  C     
12   C        53.2491   92.0823   32.6409  C     
13   C        53.6543   90.8464   33.1724  C     
14   C        52.9926   90.3076   34.2928  C     
15   Cl       51.1618   90.3334   36.2394  Cl    
16   C        50.0542   98.5932   34.7033  C     
17   Cl       54.9490   90.0177   32.4685  Cl    
18   C        48.9800   99.0515   35.7271  C     
19   C        48.1445   97.9165   36.1770  C     
20   C        46.7965   95.4643   36.6131  C     
21   C        46.2542   96.4287   35.7371  C     
22   C        46.9052   97.6618   35.5448  C     
23   C        48.6935   96.9407   37.0492  C     
24   C        48.0154   95.7189   37.2658  C     
25   H        48.6626   96.6755   33.3580  H     
26   H        51.8485   97.1182   36.1091  H     
27   H        51.9809   94.7225   36.3244  H     
28   H        48.5318   94.5474   32.4938  H     
29   H        51.8864   93.6671   32.8241  H     
30   H        53.7159   92.4711   31.8248  H     
31   H        53.2802   89.4043   34.6689  H     
32   H        50.9937   99.0857   34.9516  H     
33   H        49.7714   98.9468   33.6999  H     
34   H        49.4717   99.4981   36.5925  H     
35   H        48.3658   99.8370   35.2629  H     
36   H        46.3079   94.5779   36.7596  H     
37   H        45.3763   96.2465   35.2514  H     
38   H        46.4980   98.3531   34.9082  H     
39   H        49.6373   97.0714   37.4399  H     
40   H        48.4328   95.0073   37.8747  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    3   16 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   12   13 1
    17   13   14 2
    18   13   17 1
    19   16   18 1
    20   18   19 1
    21   19   22 2
    22   19   23 1
    23   20   21 2
    24   20   24 1
    25   21   22 1
    26   23   24 2
    27    2   25 1
    28    4   26 1
    29    5   27 1
    30    7   28 1
    31   11   29 1
    32   12   30 1
    33   14   31 1
    34   16   32 1
    35   16   33 1
    36   18   34 1
    37   18   35 1
    38   20   36 1
    39   21   37 1
    40   22   38 1
    41   23   39 1
    42   24   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4459
  Crash		| -2.5085
  Polar		| 0.0060
  FragIndex	| 1
  FragRMSD	| 0.302

@<TRIPOS>MOLECULE
BindingDB_50174765
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.3579   96.4598   34.1687  C     
2    C        50.1760   97.2341   35.0157  C     
3    C        51.0305   96.5952   35.9368  C     
4    C        51.0930   95.1903   35.9876  C     
5    C        50.3145   94.4136   35.1014  C     
6    C        49.4168   95.0530   34.2150  C     
7    O        50.4152   93.0503   35.1060  O     
8    C        51.4552   92.4672   34.4019  C     
9    C        52.0953   93.0732   33.2900  C     
10   C        53.0912   92.3940   32.5644  C     
11   C        53.4573   91.0851   32.9280  C     
12   C        52.8311   90.4702   34.0294  C     
13   C        51.8473   91.1583   34.7678  C     
14   O        48.6371   94.3007   33.3996  O     
15   Cl       50.1235   98.9246   34.9303  Cl    
16   Cl       51.1542   90.3915   36.1136  Cl    
17   N        54.4056   90.4369   32.2260  N     
18   H        48.7272   96.9198   33.5061  H     
19   H        51.6180   97.1466   36.5671  H     
20   H        51.7169   94.7324   36.6550  H     
21   H        51.8469   94.0179   33.0012  H     
22   H        53.5383   92.8590   31.7692  H     
23   H        53.0936   89.5165   34.2915  H     
24   H        48.5788   94.7875   32.5502  H     
25   H        54.6649   89.5337   32.4739  H     
26   H        54.8436   90.8710   31.4752  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    6   14 1
    10    7    8 1
    11    8    9 2
    12    8   13 1
    13    9   10 1
    14   10   11 2
    15   11   12 1
    16   11   17 1
    17   12   13 2
    18   13   16 1
    19    1   18 1
    20    3   19 1
    21    4   20 1
    22    9   21 1
    23   10   22 1
    24   12   23 1
    25   14   24 1
    26   17   25 1
    27   17   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.7030
  Crash		| -0.6697
  Polar		| 0.0026
  FragIndex	| 1
  FragRMSD	| 0.181

@<TRIPOS>MOLECULE
BindingDB_50174767
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.3710   96.4496   34.1523  C     
2    C        50.1512   97.2395   35.0165  C     
3    C        51.0111   96.6144   35.9441  C     
4    C        51.1008   95.2132   35.9928  C     
5    C        50.3401   94.4194   35.1123  C     
6    C        49.4600   95.0402   34.1974  C     
7    O        50.4447   93.0475   35.1396  O     
8    C        51.4809   92.4573   34.4345  C     
9    C        52.0817   93.0470   33.2958  C     
10   C        53.0936   92.3820   32.5779  C     
11   C        53.5246   91.0902   32.9528  C     
12   C        52.8924   90.4771   34.0643  C     
13   C        51.8961   91.1543   34.8025  C     
14   O        48.7099   94.2759   33.3631  O     
15   Cl       50.0594   98.9279   34.9449  Cl    
16   Cl       51.2050   90.3722   36.1419  Cl    
17   C        54.5410   90.4042   32.0984  C     
18   C        55.3770   89.5395   32.7474  C     
19   N        56.0851   88.7959   33.2712  N     
20   H        48.7292   96.8963   33.4885  H     
21   H        51.5709   97.1792   36.5900  H     
22   H        51.7209   94.7678   36.6792  H     
23   H        51.7944   93.9690   32.9784  H     
24   H        53.5031   92.8449   31.7653  H     
25   H        53.1582   89.5261   34.3431  H     
26   H        48.5703   94.8117   32.5546  H     
27   H        54.0095   89.8323   31.3289  H     
28   H        55.1798   91.1366   31.5977  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    6   14 1
    10    7    8 1
    11    8    9 2
    12    8   13 1
    13    9   10 1
    14   10   11 2
    15   11   12 1
    16   11   17 1
    17   12   13 2
    18   13   16 1
    19   17   18 1
    20   18   19 3
    21    1   20 1
    22    3   21 1
    23    4   22 1
    24    9   23 1
    25   10   24 1
    26   12   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5560
  Crash		| -1.1107
  Polar		| 0.7879
  FragIndex	| 1
  FragRMSD	| 0.164

@<TRIPOS>MOLECULE
BindingDB_50174768
 25 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4112   96.4505   34.1375  C     
2    C        50.1808   97.2585   34.9961  C     
3    C        51.0739   96.6564   35.9030  C     
4    C        51.1937   95.2560   35.9569  C     
5    C        50.4294   94.4459   35.0918  C     
6    C        49.5298   95.0472   34.1882  C     
7    O        50.5035   93.0782   35.1583  O     
8    C        51.4895   92.4274   34.4468  C     
9    C        52.1119   92.9683   33.2946  C     
10   C        53.0544   92.2263   32.5626  C     
11   C        53.3713   90.9145   32.9491  C     
12   C        52.7579   90.3597   34.0895  C     
13   C        51.8248   91.1078   34.8359  C     
14   O        48.7983   94.2615   33.3597  O     
15   Cl       50.0141   98.9427   34.9426  Cl    
16   Cl       51.1096   90.3855   36.1939  Cl    
17   O        54.2654   90.2044   32.2131  O     
18   H        48.7618   96.8814   33.4771  H     
19   H        51.6334   97.2327   36.5319  H     
20   H        51.8338   94.8272   36.6276  H     
21   H        51.8812   93.9096   32.9789  H     
22   H        53.5008   92.6406   31.7423  H     
23   H        52.9931   89.4060   34.3729  H     
24   H        48.6108   94.8034   32.5644  H     
25   H        53.8346   89.3482   32.0231  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    6   14 1
    10    7    8 1
    11    8    9 2
    12    8   13 1
    13    9   10 1
    14   10   11 2
    15   11   12 1
    16   11   17 1
    17   12   13 2
    18   13   16 1
    19    1   18 1
    20    3   19 1
    21    4   20 1
    22    9   21 1
    23   10   22 1
    24   12   23 1
    25   14   24 1
    26   17   25 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.1407
  Crash		| -0.7025
  Polar		| 0.0033
  FragIndex	| 1
  FragRMSD	| 0.183

@<TRIPOS>MOLECULE
BindingDB_50174775
 25 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.4105   96.4881   34.0786  C     
2    C        50.1821   97.2245   34.9969  C     
3    C        51.0437   96.5503   35.8855  C     
4    C        51.1255   95.1453   35.8618  C     
5    C        50.3551   94.4047   34.9400  C     
6    C        49.4924   95.0809   34.0519  C     
7    O        50.3680   93.0351   34.9317  O     
8    C        51.4695   92.3874   34.4188  C     
9    C        52.1727   92.8468   33.2800  C     
10   C        53.2447   92.1118   32.7454  C     
11   C        53.6187   90.8840   33.3287  C     
12   C        52.9126   90.4062   34.4537  C     
13   C        51.8445   91.1486   34.9941  C     
14   O        48.7445   94.3658   33.1721  O     
15   Cl       50.0554   98.9120   35.0379  Cl    
16   Cl       51.0135   90.5136   36.3288  Cl    
17   C        54.5943   90.1831   32.8262  C     
18   N        55.4502   89.5551   32.3932  N     
19   H        48.7813   96.9722   33.4327  H     
20   H        51.6036   97.0750   36.5590  H     
21   H        51.7392   94.6626   36.5219  H     
22   H        51.9046   93.7247   32.8301  H     
23   H        53.7376   92.4756   31.9254  H     
24   H        53.1687   89.5128   34.8835  H     
25   H        48.5410   94.9730   32.4304  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    7 1
     9    6   14 1
    10    7    8 1
    11    8    9 2
    12    8   13 1
    13    9   10 1
    14   10   11 2
    15   11   12 1
    16   11   17 1
    17   12   13 2
    18   13   16 1
    19   17   18 3
    20    1   19 1
    21    3   20 1
    22    4   21 1
    23    9   22 1
    24   10   23 1
    25   12   24 1
    26   14   25 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.6668
  Crash		| -0.4707
  Polar		| 0.0557
  FragIndex	| 1
  FragRMSD	| 0.136

@<TRIPOS>MOLECULE
BindingDB_50182380
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.3793   96.5499   34.1516  C     
2    C        50.1641   97.3224   35.0318  C     
3    C        51.0287   96.6810   35.9354  C     
4    C        51.0958   95.2802   35.9694  C     
5    C        50.3501   94.5011   35.0633  C     
6    C        49.4739   95.1427   34.1552  C     
7    O        48.7111   94.4099   33.3124  O     
8    Cl       50.0545   99.0135   35.0209  Cl    
9    O        50.4069   93.1346   35.1664  O     
10   C        51.4738   92.5160   34.5499  C     
11   C        52.8139   92.9021   34.7843  C     
12   C        53.8684   92.2130   34.1596  C     
13   C        53.6000   91.0833   33.3645  C     
14   C        52.2765   90.6596   33.1782  C     
15   C        51.2084   91.3835   33.7443  C     
16   N        49.9374   91.0088   33.4956  N     
17   H        48.7211   97.0158   33.5153  H     
18   H        51.5998   97.2237   36.5815  H     
19   H        51.6886   94.8235   36.6642  H     
20   H        48.6137   94.9568   32.4929  H     
21   H        53.0289   93.6720   35.4033  H     
22   H        54.8445   92.5116   34.3092  H     
23   H        54.3728   90.5688   32.9309  H     
24   H        52.0959   89.8233   32.6318  H     
25   H        49.7625   90.2672   32.9002  H     
26   H        49.2048   91.5249   33.8649  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    8 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    9 1
     9    6    7 1
    10    9   10 1
    11   10   11 2
    12   10   15 1
    13   11   12 1
    14   12   13 2
    15   13   14 1
    16   14   15 2
    17   15   16 1
    18    1   17 1
    19    3   18 1
    20    4   19 1
    21    7   20 1
    22   11   21 1
    23   12   22 1
    24   13   23 1
    25   14   24 1
    26   16   25 1
    27   16   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.1549
  Crash		| -0.7975
  Polar		| 0.0020
  FragIndex	| 1
  FragRMSD	| 0.783