@<TRIPOS>MOLECULE
BindingDB_50138281
 28 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.7793   89.0477    2.8148  C     
2    C        24.4833   90.6968    1.2189  C     
3    C        23.1857   88.5824    1.7120  C     
4    C        24.5000   90.1602    2.5788  C     
5    S        23.5232   89.4656    0.2995  S     
6    C        25.8530   90.8430    0.6691  C     
7    C        26.2842   91.1316   -0.5892  C     
8    O        22.3908   87.5172    1.6269  O     
9    C        27.6275   91.3419   -0.8265  C     
10   O        25.0617   90.7721    3.4801  O     
11   C        28.6115   90.5107   -0.4525  C     
12   C        23.6184   88.4056    4.1158  C     
13   C        23.6924   92.0432    1.2350  C     
14   C        25.4041   91.2935   -1.7516  C     
15   H        26.5816   90.7763    1.3513  H     
16   H        21.9127   87.4765    2.4832  H     
17   H        27.8911   92.1460   -1.3468  H     
18   H        29.5642   90.7255   -0.6568  H     
19   H        28.4219   89.6860    0.0626  H     
20   H        22.5635   88.4254    4.4068  H     
21   H        24.1946   88.9063    4.9006  H     
22   H        23.9539   87.3646    4.0629  H     
23   H        22.7184   91.9150    1.7131  H     
24   H        23.5177   92.4157    0.2227  H     
25   H        24.2438   92.8071    1.7907  H     
26   H        24.8830   90.3636   -1.9689  H     
27   H        25.9336   91.5670   -2.6714  H     
28   H        24.6781   92.0845   -1.5571  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1   12 1
     4    2    4 1
     5    2    5 1
     6    2    6 1
     7    2   13 1
     8    3    5 1
     9    3    8 1
    10    4   10 2
    11    6    7 2
    12    7    9 1
    13    7   14 1
    14    9   11 2
    15    6   15 1
    16    8   16 1
    17    9   17 1
    18   11   18 1
    19   11   19 1
    20   12   20 1
    21   12   21 1
    22   12   22 1
    23   13   23 1
    24   13   24 1
    25   13   25 1
    26   14   26 1
    27   14   27 1
    28   14   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2708
  Crash		| -0.7836
  Polar		| 2.1006
  FragIndex	| 1
  FragRMSD	| 0.489

@<TRIPOS>MOLECULE
BindingDB_50180103
 38 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        22.9794   88.7711    0.8890  S     
2    C        23.8851   90.3095    1.2466  C     
3    C        24.3430   90.1374    2.6186  C     
4    C        23.9219   89.0238    3.2607  C     
5    C        23.1769   88.2319    2.4787  C     
6    O        22.6259   87.0806    2.8370  O     
7    C        25.0834   90.5027    0.2348  C     
8    C        22.9013   91.5234    1.1623  C     
9    O        25.0792   90.9604    3.1525  O     
10   C        24.2347   88.7371    4.6569  C     
11   C        24.7575   90.3093   -1.2847  C     
12   C        25.4684   91.2731   -2.2893  C     
13   C        26.9550   91.6487   -2.0034  C     
14   C        27.9048   90.4356   -1.7699  C     
15   C        29.1161   90.7680   -0.8395  C     
16   C        30.4092   91.1417   -1.6110  C     
17   H        22.0088   87.3097    3.5629  H     
18   H        25.4831   91.5212    0.3908  H     
19   H        25.8820   89.7982    0.5029  H     
20   H        22.5006   91.6268    0.1457  H     
21   H        23.4169   92.4538    1.4208  H     
22   H        22.0584   91.3853    1.8462  H     
23   H        25.3224   88.6697    4.7885  H     
24   H        23.7961   87.7966    5.0076  H     
25   H        23.8488   89.5472    5.2808  H     
26   H        25.0318   89.2827   -1.5393  H     
27   H        23.6792   90.3906   -1.4608  H     
28   H        25.4054   90.8214   -3.2839  H     
29   H        24.8881   92.2077   -2.3238  H     
30   H        27.3207   92.2329   -2.8522  H     
31   H        26.9749   92.3181   -1.1395  H     
32   H        27.3526   89.6101   -1.3150  H     
33   H        28.2756   90.0853   -2.7444  H     
34   H        28.8563   91.5781   -0.1530  H     
35   H        29.3298   89.8884   -0.2400  H     
36   H        30.7856   90.2597   -2.1411  H     
37   H        31.1590   91.4786   -0.8888  H     
38   H        30.2111   91.9468   -2.3330  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17    6   17 1
    18    7   18 1
    19    7   19 1
    20    8   20 1
    21    8   21 1
    22    8   22 1
    23   10   23 1
    24   10   24 1
    25   10   25 1
    26   11   26 1
    27   11   27 1
    28   12   28 1
    29   12   29 1
    30   13   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   16   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8308
  Crash		| -1.6689
  Polar		| 0.7600
  FragIndex	| 1
  FragRMSD	| 0.751

@<TRIPOS>MOLECULE
BindingDB_50180104
 50 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4668   88.7867    0.9732  S     
2    C        24.2651   90.3400    1.5118  C     
3    C        24.2981   90.2375    2.9606  C     
4    C        23.9417   89.0545    3.4936  C     
5    C        23.4844   88.2051    2.5632  C     
6    O        23.0560   86.9644    2.7785  O     
7    C        25.7178   90.4859    0.9367  C     
8    C        23.3468   91.5162    1.0620  C     
9    O        24.7421   91.1461    3.6546  O     
10   C        24.0690   88.7265    4.9184  C     
11   C        25.9331   89.9649   -0.5225  C     
12   C        27.3179   90.2881   -1.1469  C     
13   C        27.3994   91.5772   -1.9900  C     
14   C        26.2961   91.7355   -3.0754  C     
15   C        26.7334   92.3696   -4.4247  C     
16   C        26.1701   93.8063   -4.6522  C     
17   C        24.6174   93.9501   -4.5126  C     
18   C        24.0948   95.2758   -3.8829  C     
19   C        24.8039   96.5868   -4.3208  C     
20   C        23.8888   97.8243   -4.2041  C     
21   H        22.1966   87.0459    3.2542  H     
22   H        25.9812   91.5426    0.9798  H     
23   H        26.4376   89.9464    1.5652  H     
24   H        23.2074   91.4937   -0.0243  H     
25   H        23.7903   92.4811    1.3308  H     
26   H        22.3560   91.4573    1.5308  H     
27   H        25.0881   88.9315    5.2630  H     
28   H        23.8338   87.6843    5.1229  H     
29   H        23.3829   89.3471    5.4926  H     
30   H        25.8310   88.8774   -0.5184  H     
31   H        25.1408   90.3359   -1.1708  H     
32   H        28.0524   90.3470   -0.3444  H     
33   H        27.6093   89.4497   -1.7840  H     
34   H        27.3575   92.4385   -1.3229  H     
35   H        28.3783   91.6139   -2.4607  H     
36   H        25.8086   90.7910   -3.3099  H     
37   H        25.5092   92.3443   -2.6252  H     
38   H        27.8156   92.4494   -4.4804  H     
39   H        26.4344   91.7155   -5.2369  H     
40   H        26.6719   94.4898   -3.9632  H     
41   H        26.4532   94.1194   -5.6665  H     
42   H        24.1480   93.8360   -5.5012  H     
43   H        24.2335   93.1431   -3.9088  H     
44   H        23.0410   95.3572   -4.1387  H     
45   H        24.1559   95.2024   -2.7984  H     
46   H        25.6831   96.7508   -3.6993  H     
47   H        25.1506   96.4901   -5.3452  H     
48   H        23.0725   97.7564   -4.9197  H     
49   H        24.4363   98.7520   -4.4105  H     
50   H        23.4759   97.9013   -3.1995  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 1
    21    6   21 1
    22    7   22 1
    23    7   23 1
    24    8   24 1
    25    8   25 1
    26    8   26 1
    27   10   27 1
    28   10   28 1
    29   10   29 1
    30   11   30 1
    31   11   31 1
    32   12   32 1
    33   12   33 1
    34   13   34 1
    35   13   35 1
    36   14   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   16   40 1
    41   16   41 1
    42   17   42 1
    43   17   43 1
    44   18   44 1
    45   18   45 1
    46   19   46 1
    47   19   47 1
    48   20   48 1
    49   20   49 1
    50   20   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3903
  Crash		| -3.9137
  Polar		| 0.7568
  FragIndex	| 1
  FragRMSD	| 0.630

@<TRIPOS>MOLECULE
BindingDB_50180110
 38 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        22.9440   89.8625    0.6518  S     
2    C        24.2681   90.8169    1.4522  C     
3    C        24.3838   90.1762    2.7579  C     
4    C        23.7935   88.9756    2.8893  C     
5    C        23.0427   88.6568    1.8356  C     
6    O        22.4090   87.4997    1.6733  O     
7    C        25.5953   90.6853    0.5934  C     
8    C        23.7501   92.2798    1.6226  C     
9    O        25.1147   90.6237    3.6299  O     
10   C        23.8911   88.1254    4.0647  C     
11   C        25.6244   91.5294   -0.7525  C     
12   C        26.2132   90.7422   -1.9723  C     
13   C        27.6896   90.2696   -1.8171  C     
14   C        28.7092   91.4292   -1.7410  C     
15   C        30.1240   91.0200   -1.2835  C     
16   C        26.9125   90.8868    1.4054  C     
17   H        22.0041   87.2871    2.5334  H     
18   H        25.6335   89.6233    0.3244  H     
19   H        23.7477   92.8286    0.6848  H     
20   H        24.3748   92.8316    2.3238  H     
21   H        22.7301   92.2869    2.0132  H     
22   H        24.7722   88.3556    4.6673  H     
23   H        23.9563   87.0714    3.7857  H     
24   H        23.0013   88.2785    4.6786  H     
25   H        24.6088   91.8106   -1.0412  H     
26   H        26.1649   92.4919   -0.6316  H     
27   H        25.6014   89.8551   -2.1640  H     
28   H        26.1340   91.3718   -2.8672  H     
29   H        27.7761   89.6379   -0.9359  H     
30   H        27.9365   89.6468   -2.6764  H     
31   H        28.7683   91.9284   -2.7090  H     
32   H        28.3352   92.1437   -1.0251  H     
33   H        30.0890   90.5632   -0.2908  H     
34   H        30.7715   91.9001   -1.2392  H     
35   H        30.5533   90.3021   -1.9811  H     
36   H        27.0541   90.0683    2.1093  H     
37   H        26.9019   91.8301    1.9491  H     
38   H        27.7787   90.8836    0.7424  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12    7   16 1
    13   11   12 1
    14   12   13 1
    15   13   14 1
    16   14   15 1
    17    6   17 1
    18    7   18 1
    19    8   19 1
    20    8   20 1
    21    8   21 1
    22   10   22 1
    23   10   23 1
    24   10   24 1
    25   11   25 1
    26   11   26 1
    27   12   27 1
    28   12   28 1
    29   13   29 1
    30   13   30 1
    31   14   31 1
    32   14   32 1
    33   15   33 1
    34   15   34 1
    35   15   35 1
    36   16   36 1
    37   16   37 1
    38   16   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2039
  Crash		| -2.7901
  Polar		| 2.0430
  FragIndex	| 1
  FragRMSD	| 0.426

@<TRIPOS>MOLECULE
BindingDB_50180116
 44 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4859   89.5555    0.4445  S     
2    C        24.4959   90.6831    1.4480  C     
3    C        24.3092   90.1922    2.8074  C     
4    C        23.6084   89.0478    2.9547  C     
5    C        23.0827   88.6202    1.8043  C     
6    O        22.3137   87.5481    1.6232  O     
7    C        26.0152   90.6371    1.0471  C     
8    C        23.9117   92.1122    1.2826  C     
9    O        24.8322   90.7560    3.7623  O     
10   C        23.4971   88.3354    4.2244  C     
11   C        26.3833   90.5146   -0.4671  C     
12   C        26.3174   91.8282   -1.3097  C     
13   C        25.6997   91.6148   -2.7101  C     
14   C        26.2257   92.5379   -3.8436  C     
15   C        25.3443   93.7588   -4.2832  C     
16   C        24.1069   94.1452   -3.4346  C     
17   C        23.2780   95.3095   -4.0709  C     
18   C        24.0023   96.6769   -4.0715  C     
19   H        21.7641   87.4508    2.4313  H     
20   H        26.5143   91.5244    1.4454  H     
21   H        26.4668   89.7878    1.5682  H     
22   H        23.9100   92.4059    0.2333  H     
23   H        24.5059   92.8366    1.8357  H     
24   H        22.8845   92.1608    1.6557  H     
25   H        24.4965   88.1230    4.6165  H     
26   H        22.9726   87.3807    4.1423  H     
27   H        22.9598   88.9499    4.9507  H     
28   H        27.4126   90.1284   -0.5301  H     
29   H        25.7551   89.7414   -0.9193  H     
30   H        25.7591   92.5899   -0.7703  H     
31   H        27.3358   92.2118   -1.4313  H     
32   H        25.9239   90.5751   -2.9957  H     
33   H        24.6152   91.7083   -2.6453  H     
34   H        27.2148   92.9056   -3.5666  H     
35   H        26.3720   91.9206   -4.7324  H     
36   H        26.0064   94.6244   -4.3628  H     
37   H        24.9809   93.5580   -5.2966  H     
38   H        23.4741   93.2634   -3.3337  H     
39   H        24.3793   94.4464   -2.4292  H     
40   H        23.0180   95.0687   -5.1053  H     
41   H        22.3466   95.4364   -3.5173  H     
42   H        24.3189   96.9378   -3.0606  H     
43   H        23.3280   97.4603   -4.4302  H     
44   H        24.8757   96.6564   -4.7272  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19    6   19 1
    20    7   20 1
    21    7   21 1
    22    8   22 1
    23    8   23 1
    24    8   24 1
    25   10   25 1
    26   10   26 1
    27   10   27 1
    28   11   28 1
    29   11   29 1
    30   12   30 1
    31   12   31 1
    32   13   32 1
    33   13   33 1
    34   14   34 1
    35   14   35 1
    36   15   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   18   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3311
  Crash		| -3.5629
  Polar		| 2.0937
  FragIndex	| 1
  FragRMSD	| 0.241

@<TRIPOS>MOLECULE
BindingDB_50180121
 41 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4073   89.5277    0.3417  S     
2    C        24.4649   90.6454    1.2910  C     
3    C        24.3901   90.0979    2.6480  C     
4    C        23.6198   89.0080    2.8352  C     
5    C        23.0338   88.6040    1.7022  C     
6    O        22.2140   87.5673    1.5590  O     
7    C        25.9592   90.6351    0.7838  C     
8    C        23.8211   92.0702    1.2755  C     
9    O        24.9507   90.6618    3.5797  O     
10   C        23.4527   88.3491    4.1229  C     
11   C        26.3359   91.2799   -0.6071  C     
12   C        27.8718   91.5941   -0.7279  C     
13   C        28.8636   90.4392   -1.1008  C     
14   C        30.2513   90.9029   -1.6487  C     
15   C        30.2229   92.0195   -2.7258  C     
16   C        25.7587   90.5088   -1.8371  C     
17   C        26.2987   90.9134   -3.2331  C     
18   H        21.6139   87.5947    2.3289  H     
19   H        26.5525   91.1647    1.5342  H     
20   H        26.3338   89.6074    0.7726  H     
21   H        23.6313   92.4069    0.2544  H     
22   H        24.4769   92.7943    1.7630  H     
23   H        22.8595   92.0668    1.7944  H     
24   H        24.4217   88.0555    4.5248  H     
25   H        22.8383   87.4507    4.0521  H     
26   H        22.9715   89.0308    4.8227  H     
27   H        25.8724   92.2696   -0.6308  H     
28   H        27.9496   92.3796   -1.4808  H     
29   H        28.2174   92.0274    0.2105  H     
30   H        29.0326   89.8323   -0.2013  H     
31   H        28.4159   89.7924   -1.8540  H     
32   H        30.8925   91.2271   -0.8220  H     
33   H        30.7353   90.0293   -2.1048  H     
34   H        29.3715   91.8771   -3.3912  H     
35   H        31.1378   92.0118   -3.3225  H     
36   H        30.1371   93.0078   -2.2600  H     
37   H        25.9093   89.4349   -1.6796  H     
38   H        24.6857   90.6851   -1.8864  H     
39   H        26.2091   92.0017   -3.3561  H     
40   H        25.7134   90.4030   -4.0063  H     
41   H        27.3401   90.6279   -3.3699  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   11   16 1
    14   12   13 1
    15   13   14 1
    16   14   15 1
    17   16   17 1
    18    6   18 1
    19    7   19 1
    20    7   20 1
    21    8   21 1
    22    8   22 1
    23    8   23 1
    24   10   24 1
    25   10   25 1
    26   10   26 1
    27   11   27 1
    28   12   28 1
    29   12   29 1
    30   13   30 1
    31   13   31 1
    32   14   32 1
    33   14   33 1
    34   15   34 1
    35   15   35 1
    36   15   36 1
    37   16   37 1
    38   16   38 1
    39   17   39 1
    40   17   40 1
    41   17   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6331
  Crash		| -3.2095
  Polar		| 2.1105
  FragIndex	| 1
  FragRMSD	| 0.163

@<TRIPOS>MOLECULE
BindingDB_50180122
 53 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        22.9944   89.5449    0.7566  S     
2    C        24.1597   90.6187    1.6444  C     
3    C        24.3729   89.9315    2.9080  C     
4    C        23.7535   88.7507    3.0657  C     
5    C        23.0141   88.4084    2.0084  C     
6    O        22.3400   87.2741    1.8509  O     
7    C        25.4788   90.7590    0.7698  C     
8    C        23.4052   91.9599    1.9339  C     
9    O        24.9270   90.4986    3.8423  O     
10   C        23.8036   87.9505    4.2759  C     
11   C        25.2686   91.7938   -0.3831  C     
12   C        26.3026   91.9023   -1.5248  C     
13   C        26.5037   90.6597   -2.4329  C     
14   C        27.3544   90.9513   -3.7067  C     
15   C        26.7255   91.7944   -4.8623  C     
16   C        26.1363   93.1578   -4.4162  C     
17   C        25.7363   94.1990   -5.4892  C     
18   C        25.5244   95.6128   -4.8729  C     
19   C        24.2175   95.7908   -4.0434  C     
20   C        24.0012   97.2413   -3.5592  C     
21   C        26.7600   91.0753    1.6027  C     
22   H        22.2112   86.8929    2.7442  H     
23   H        25.6738   89.7926    0.2963  H     
24   H        22.9980   92.3987    1.0230  H     
25   H        24.0768   92.6872    2.3917  H     
26   H        22.5628   91.8019    2.6141  H     
27   H        24.5275   88.3241    5.0044  H     
28   H        24.0650   86.9161    4.0405  H     
29   H        22.8195   87.9762    4.7400  H     
30   H        24.3035   91.6133   -0.8637  H     
31   H        25.2122   92.7854    0.0706  H     
32   H        25.9137   92.7027   -2.1370  H     
33   H        27.2670   92.2356   -1.1399  H     
34   H        27.0243   89.9043   -1.8401  H     
35   H        25.5378   90.2376   -2.7248  H     
36   H        28.2902   91.4270   -3.3986  H     
37   H        27.6215   89.9841   -4.1436  H     
38   H        27.5119   91.9869   -5.5997  H     
39   H        25.9499   91.1950   -5.3510  H     
40   H        25.2275   92.9286   -3.8558  H     
41   H        26.8631   93.6384   -3.7499  H     
42   H        26.5281   94.2669   -6.2351  H     
43   H        24.8206   93.8760   -5.9940  H     
44   H        26.3760   95.8305   -4.2235  H     
45   H        25.5381   96.3476   -5.6769  H     
46   H        23.3528   95.4840   -4.6396  H     
47   H        24.2539   95.1525   -3.1586  H     
48   H        24.8979   97.6197   -3.0692  H     
49   H        23.1855   97.2684   -2.8353  H     
50   H        23.7536   97.8898   -4.3995  H     
51   H        26.6040   91.9383    2.2459  H     
52   H        27.6252   91.2676    0.9691  H     
53   H        27.0208   90.2173    2.2208  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12    7   21 1
    13   11   12 1
    14   12   13 1
    15   13   14 1
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22    6   22 1
    23    7   23 1
    24    8   24 1
    25    8   25 1
    26    8   26 1
    27   10   27 1
    28   10   28 1
    29   10   29 1
    30   11   30 1
    31   11   31 1
    32   12   32 1
    33   12   33 1
    34   13   34 1
    35   13   35 1
    36   14   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   16   40 1
    41   16   41 1
    42   17   42 1
    43   17   43 1
    44   18   44 1
    45   18   45 1
    46   19   46 1
    47   19   47 1
    48   20   48 1
    49   20   49 1
    50   20   50 1
    51   21   51 1
    52   21   52 1
    53   21   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2562
  Crash		| -7.2976
  Polar		| 1.9618
  FragIndex	| 1
  FragRMSD	| 0.475

@<TRIPOS>MOLECULE
BindingDB_50180123
 32 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.5468   89.4995    0.3125  S     
2    C        24.5662   90.6501    1.2890  C     
3    C        24.4663   90.1504    2.6667  C     
4    C        23.6646   89.0791    2.8827  C     
5    C        23.0929   88.6504    1.7382  C     
6    O        22.2871   87.5869    1.5591  O     
7    C        26.0421   90.6493    0.7863  C     
8    C        23.9281   92.0634    1.2104  C     
9    O        25.0254   90.7121    3.6044  O     
10   C        23.5428   88.4054    4.1757  C     
11   C        26.2938   90.5914   -0.7759  C     
12   C        27.5395   91.3820   -1.3018  C     
13   C        28.9089   90.7215   -0.9804  C     
14   C        27.4601   91.6279   -2.8515  C     
15   H        21.7185   87.5399    2.3551  H     
16   H        26.5803   91.5248    1.1778  H     
17   H        26.5782   89.7967    1.2063  H     
18   H        24.0174   92.4826    0.2074  H     
19   H        24.3998   92.7591    1.9042  H     
20   H        22.8671   92.0224    1.4391  H     
21   H        24.5500   88.1122    4.5180  H     
22   H        22.9223   87.4890    4.1195  H     
23   H        23.0746   89.0839    4.9104  H     
24   H        26.4225   89.5353   -1.0827  H     
25   H        25.3929   90.9836   -1.2933  H     
26   H        27.5301   92.3644   -0.8297  H     
27   H        28.9714   90.4353    0.0793  H     
28   H        29.7329   91.4299   -1.1941  H     
29   H        29.0600   89.8330   -1.5861  H     
30   H        27.3244   90.6858   -3.3823  H     
31   H        28.3721   92.1235   -3.2338  H     
32   H        26.5996   92.2775   -3.0732  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   12   14 1
    15    6   15 1
    16    7   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
    20    8   20 1
    21   10   21 1
    22   10   22 1
    23   10   23 1
    24   11   24 1
    25   11   25 1
    26   12   26 1
    27   13   27 1
    28   13   28 1
    29   13   29 1
    30   14   30 1
    31   14   31 1
    32   14   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1625
  Crash		| -1.2366
  Polar		| 2.0708
  FragIndex	| 1
  FragRMSD	| 0.214

@<TRIPOS>MOLECULE
BindingDB_50180127
 59 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4297   88.7761    1.0185  S     
2    C        24.2988   90.3107    1.4723  C     
3    C        24.4434   90.2321    2.9149  C     
4    C        24.0056   89.1022    3.4971  C     
5    C        23.4854   88.2388    2.6277  C     
6    O        23.0570   87.0169    2.9265  O     
7    C        25.6843   90.3919    0.7519  C     
8    C        23.4096   91.5376    1.0987  C     
9    O        24.9712   91.1365    3.5492  O     
10   C        24.1287   88.8520    4.9272  C     
11   C        25.7797   89.6350   -0.6165  C     
12   C        25.0714   90.3309   -1.7948  C     
13   C        25.7971   91.5981   -2.3113  C     
14   C        26.0880   91.5152   -3.8343  C     
15   C        26.9704   92.6937   -4.3486  C     
16   C        26.2297   93.9958   -4.7595  C     
17   C        24.7326   94.0676   -4.3266  C     
18   C        24.1535   95.4891   -4.0210  C     
19   C        23.4392   95.6648   -2.6415  C     
20   C        22.4709   94.5085   -2.2426  C     
21   C        22.0847   94.5041   -0.7361  C     
22   C        20.5443   94.3653   -0.4691  C     
23   C        20.1653   93.5866    0.8156  C     
24   H        22.1656   87.1399    3.3123  H     
25   H        25.9212   91.4483    0.6182  H     
26   H        26.4611   89.9824    1.4086  H     
27   H        23.2495   91.5725    0.0244  H     
28   H        23.8909   92.4675    1.3977  H     
29   H        22.4403   91.4798    1.5928  H     
30   H        25.1841   88.8784    5.2252  H     
31   H        23.7230   87.8780    5.2254  H     
32   H        23.5844   89.6164    5.4869  H     
33   H        26.8321   89.4704   -0.8665  H     
34   H        25.3254   88.6492   -0.5371  H     
35   H        25.0335   89.6091   -2.6171  H     
36   H        24.0497   90.5810   -1.4983  H     
37   H        25.2096   92.4979   -2.0975  H     
38   H        26.7443   91.7004   -1.7874  H     
39   H        26.6146   90.5769   -4.0120  H     
40   H        25.1485   91.4527   -4.3897  H     
41   H        27.7106   92.9559   -3.5916  H     
42   H        27.5317   92.3349   -5.2160  H     
43   H        26.7761   94.8449   -4.3403  H     
44   H        26.2951   94.0884   -5.8458  H     
45   H        24.1239   93.6425   -5.1353  H     
46   H        24.5546   93.4342   -3.4599  H     
47   H        24.9432   96.2391   -4.0937  H     
48   H        23.4324   95.7379   -4.8035  H     
49   H        24.1802   95.7657   -1.8449  H     
50   H        22.8586   96.5984   -2.6631  H     
51   H        21.5544   94.6205   -2.8330  H     
52   H        22.9391   93.5515   -2.4976  H     
53   H        22.6463   93.7092   -0.2284  H     
54   H        22.4147   95.4554   -0.3116  H     
55   H        20.0992   95.3682   -0.3802  H     
56   H        20.0559   93.8668   -1.3106  H     
57   H        20.5683   92.5712    0.7593  H     
58   H        19.0738   93.5215    0.9069  H     
59   H        20.5629   94.0914    1.7039  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 1
    21   20   21 1
    22   21   22 1
    23   22   23 1
    24    6   24 1
    25    7   25 1
    26    7   26 1
    27    8   27 1
    28    8   28 1
    29    8   29 1
    30   10   30 1
    31   10   31 1
    32   10   32 1
    33   11   33 1
    34   11   34 1
    35   12   35 1
    36   12   36 1
    37   13   37 1
    38   13   38 1
    39   14   39 1
    40   14   40 1
    41   15   41 1
    42   15   42 1
    43   16   43 1
    44   16   44 1
    45   17   45 1
    46   17   46 1
    47   18   47 1
    48   18   48 1
    49   19   49 1
    50   19   50 1
    51   20   51 1
    52   20   52 1
    53   21   53 1
    54   21   54 1
    55   22   55 1
    56   22   56 1
    57   23   57 1
    58   23   58 1
    59   23   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0657
  Crash		| -8.1403
  Polar		| 0.8076
  FragIndex	| 1
  FragRMSD	| 0.652

@<TRIPOS>MOLECULE
BindingDB_50180129
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        22.9713   89.5063    0.7094  S     
2    C        23.8920   90.7476    1.6543  C     
3    C        24.4727   89.9809    2.7512  C     
4    C        23.9075   88.7734    2.9794  C     
5    C        23.0980   88.3959    1.9801  C     
6    O        22.3695   87.2880    1.9130  O     
7    C        24.9294   91.5406    0.7574  C     
8    C        22.8480   91.7287    2.2787  C     
9    O        25.1888   90.5314    3.5830  O     
10   C        23.9727   88.0662    4.2530  C     
11   C        26.1629   90.7433    0.2034  C     
12   C        26.0339   89.8425   -1.0680  C     
13   C        25.6698   90.5506   -2.4048  C     
14   C        26.8679   91.0995   -3.2346  C     
15   C        27.9634   91.8248   -2.4080  C     
16   C        24.2773   92.4410   -0.3424  C     
17   C        29.0149   90.9110   -1.7112  C     
18   C        30.5049   91.2595   -1.9498  C     
19   C        30.7672   92.4299   -2.9237  C     
20   H        22.0064   87.1434    2.8093  H     
21   H        25.3848   92.2631    1.4431  H     
22   H        22.1699   92.1408    1.5240  H     
23   H        23.3422   92.5631    2.7801  H     
24   H        22.2276   91.2213    3.0211  H     
25   H        24.9352   88.2259    4.7443  H     
26   H        23.8427   86.9861    4.1197  H     
27   H        23.1786   88.4380    4.9146  H     
28   H        26.9574   91.4763    0.0340  H     
29   H        26.5279   90.1033    1.0087  H     
30   H        26.9752   89.3168   -1.2216  H     
31   H        25.3109   89.0525   -0.8812  H     
32   H        25.1380   89.8304   -3.0261  H     
33   H        24.9692   91.3632   -2.2396  H     
34   H        27.3273   90.2864   -3.7995  H     
35   H        26.4654   91.8102   -3.9724  H     
36   H        28.4750   92.5391   -3.0494  H     
37   H        27.4686   92.4128   -1.6409  H     
38   H        23.7026   91.8394   -1.0530  H     
39   H        25.0455   92.9894   -0.8988  H     
40   H        23.6038   93.1861    0.0867  H     
41   H        28.8403   90.9368   -0.6377  H     
42   H        28.8633   89.8768   -2.0278  H     
43   H        30.9443   91.5212   -0.9827  H     
44   H        31.0250   90.3708   -2.3034  H     
45   H        30.4005   92.1952   -3.9191  H     
46   H        31.8383   92.6156   -3.0103  H     
47   H        30.2814   93.3405   -2.5713  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12    7   16 1
    13   11   12 1
    14   12   13 1
    15   13   14 1
    16   14   15 1
    17   15   17 1
    18   17   18 1
    19   18   19 1
    20    6   20 1
    21    7   21 1
    22    8   22 1
    23    8   23 1
    24    8   24 1
    25   10   25 1
    26   10   26 1
    27   10   27 1
    28   11   28 1
    29   11   29 1
    30   12   30 1
    31   12   31 1
    32   13   32 1
    33   13   33 1
    34   14   34 1
    35   14   35 1
    36   15   36 1
    37   15   37 1
    38   16   38 1
    39   16   39 1
    40   16   40 1
    41   17   41 1
    42   17   42 1
    43   18   43 1
    44   18   44 1
    45   19   45 1
    46   19   46 1
    47   19   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0219
  Crash		| -6.3363
  Polar		| 1.8556
  FragIndex	| 1
  FragRMSD	| 0.809

@<TRIPOS>MOLECULE
BindingDB_50180130
 56 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4485   88.6093    0.9172  S     
2    C        24.2346   90.2025    1.3331  C     
3    C        24.3032   90.1609    2.7985  C     
4    C        24.0322   88.9749    3.3935  C     
5    C        23.5943   88.0612    2.5202  C     
6    O        23.2537   86.8031    2.7902  O     
7    C        25.6713   90.3905    0.6960  C     
8    C        23.2670   91.3303    0.8699  C     
9    O        24.7498   91.1191    3.4206  O     
10   C        24.2946   88.6975    4.8042  C     
11   C        26.0051   89.8120   -0.7210  C     
12   C        25.7572   90.7007   -1.9805  C     
13   C        27.0477   91.3469   -2.5797  C     
14   C        26.9207   91.7296   -4.0865  C     
15   C        25.8399   92.8081   -4.4096  C     
16   C        26.3977   94.1869   -4.8649  C     
17   C        25.3005   95.1888   -5.3310  C     
18   C        24.1300   95.4060   -4.3175  C     
19   C        24.0507   96.8259   -3.6723  C     
20   C        23.2028   96.7735   -2.3669  C     
21   C        22.7853   98.1628   -1.8036  C     
22   C        23.9606   99.1110   -1.4413  C     
23   H        23.9967   86.4323    3.3206  H     
24   H        25.9366   91.4552    0.7045  H     
25   H        26.3809   89.9148    1.3789  H     
26   H        23.0513   91.2551   -0.1987  H     
27   H        23.7000   92.3166    1.0665  H     
28   H        22.3121   91.2712    1.4034  H     
29   H        25.3680   88.8054    4.9899  H     
30   H        23.9982   87.6815    5.0797  H     
31   H        23.7444   89.3991    5.4428  H     
32   H        27.0608   89.5273   -0.7081  H     
33   H        25.4692   88.8700   -0.8557  H     
34   H        25.2680   90.0787   -2.7398  H     
35   H        25.0558   91.4940   -1.7194  H     
36   H        27.3145   92.2348   -1.9936  H     
37   H        27.8837   90.6356   -2.5059  H     
38   H        27.8992   92.0835   -4.4282  H     
39   H        26.7113   90.8167   -4.6629  H     
40   H        25.2324   92.4241   -5.2315  H     
41   H        25.1651   92.9344   -3.5557  H     
42   H        27.0002   94.6396   -4.0677  H     
43   H        27.0488   94.0055   -5.7249  H     
44   H        25.7966   96.1368   -5.5771  H     
45   H        24.9082   94.7847   -6.2728  H     
46   H        23.1815   95.2183   -4.8504  H     
47   H        24.1960   94.6742   -3.5005  H     
48   H        25.0627   97.1835   -3.4279  H     
49   H        23.5798   97.5186   -4.3931  H     
50   H        22.2778   96.2036   -2.5532  H     
51   H        23.7718   96.2295   -1.6005  H     
52   H        22.1404   98.6693   -2.5323  H     
53   H        22.1928   98.0000   -0.8941  H     
54   H        24.6628   98.6041   -0.7678  H     
55   H        23.5672   99.9993   -0.9375  H     
56   H        24.4912   99.4298   -2.3445  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 1
    21   20   21 1
    22   21   22 1
    23    6   23 1
    24    7   24 1
    25    7   25 1
    26    8   26 1
    27    8   27 1
    28    8   28 1
    29   10   29 1
    30   10   30 1
    31   10   31 1
    32   11   32 1
    33   11   33 1
    34   12   34 1
    35   12   35 1
    36   13   36 1
    37   13   37 1
    38   14   38 1
    39   14   39 1
    40   15   40 1
    41   15   41 1
    42   16   42 1
    43   16   43 1
    44   17   44 1
    45   17   45 1
    46   18   46 1
    47   18   47 1
    48   19   48 1
    49   19   49 1
    50   20   50 1
    51   20   51 1
    52   21   52 1
    53   21   53 1
    54   22   54 1
    55   22   55 1
    56   22   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9507
  Crash		| -5.2438
  Polar		| 0.8633
  FragIndex	| 1
  FragRMSD	| 0.678

@<TRIPOS>MOLECULE
BindingDB_50180135
 31 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4470   89.6102    0.3613  S     
2    C        24.5330   90.6711    1.3507  C     
3    C        24.4376   90.0794    2.6939  C     
4    C        23.6631   88.9897    2.8429  C     
5    C        23.0893   88.6237    1.6922  C     
6    O        22.2390   87.6265    1.5090  O     
7    C        25.9262   90.6232    0.8375  C     
8    C        23.9149   92.1094    1.4447  C     
9    O        25.0490   90.5760    3.6394  O     
10   C        23.4767   88.2847    4.1057  C     
11   C        26.4659   91.0036   -0.3579  C     
12   C        27.8426   90.8564   -0.5465  C     
13   C        28.6481   91.3344   -1.5144  C     
14   C        25.6090   91.5705   -1.4065  C     
15   C        30.0741   91.0385   -1.5919  C     
16   H        21.6248   87.6717    2.2594  H     
17   H        26.5684   90.2354    1.4975  H     
18   H        23.6683   92.5209    0.4671  H     
19   H        24.5992   92.8052    1.9436  H     
20   H        22.9723   92.1079    2.0147  H     
21   H        24.4318   87.9219    4.4868  H     
22   H        22.8160   87.4261    4.0038  H     
23   H        23.0404   88.9696    4.8273  H     
24   H        28.3228   90.2833    0.1162  H     
25   H        28.2789   91.8982   -2.2369  H     
26   H        24.7908   90.9012   -1.6734  H     
27   H        26.1153   91.7962   -2.3519  H     
28   H        25.1950   92.5155   -1.0803  H     
29   H        30.5889   91.3371   -0.6757  H     
30   H        30.5454   91.5725   -2.4308  H     
31   H        30.2164   89.9700   -1.7679  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 2
    12   11   12 1
    13   11   14 1
    14   12   13 2
    15   13   15 1
    16    6   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
    20    8   20 1
    21   10   21 1
    22   10   22 1
    23   10   23 1
    24   12   24 1
    25   13   25 1
    26   14   26 1
    27   14   27 1
    28   14   28 1
    29   15   29 1
    30   15   30 1
    31   15   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.3984
  Crash		| -1.0790
  Polar		| 2.1494
  FragIndex	| 1
  FragRMSD	| 0.268