@<TRIPOS>MOLECULE
BindingDB_10887
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.0450    6.1624   12.4513  C     
2    O        -5.4343    5.5112   13.6693  O     
3    C        -4.8578    4.1928   13.9052  C     
4    C        -3.4152    4.0130   13.3569  C     
5    C        -3.5289    6.4767   12.4869  C     
6    C        -2.6776    5.3485   13.1064  C     
7    O        -3.3043    7.6228   13.3218  O     
8    O        -2.2234    5.8803   14.3516  O     
9    O        -3.6057    3.2658   12.1649  O     
10   O        -5.6775    3.2590   13.1953  O     
11   C        -4.5035    1.1143   13.0714  C     
12   C        -4.7950    2.4765   12.3814  C     
13   C        -5.4603    2.2406   11.0066  C     
14   C        -2.2023    7.3027   14.1831  C     
15   C        -2.4483    7.9696   15.5638  C     
16   C        -0.8548    7.7872   13.5767  C     
17   C        -4.9417    3.9270   15.4378  C     
18   O        -6.0230    3.0538   15.7545  O     
19   S        -5.9169    1.8590   16.9578  S     
20   N        -6.6364    2.4664   18.3535  N     
21   O        -6.6869    0.4075   16.5348  O     
22   O        -4.3143    1.4639   17.2803  O     
23   H        -5.2715    5.5348   11.5843  H     
24   H        -5.6116    7.0888   12.3430  H     
25   H        -2.7899    3.3963   14.0129  H     
26   H        -3.1781    6.7148   11.4791  H     
27   H        -1.8006    5.1468   12.4814  H     
28   H        -3.8060    0.5237   12.4730  H     
29   H        -5.4237    0.5406   13.1967  H     
30   H        -4.0641    1.2551   14.0593  H     
31   H        -5.6513    3.1932   10.5103  H     
32   H        -6.4102    1.7095   11.1165  H     
33   H        -4.7927    1.6499   10.3726  H     
34   H        -2.5861    9.0464   15.4430  H     
35   H        -1.5988    7.7973   16.2284  H     
36   H        -3.3441    7.5546   16.0296  H     
37   H        -0.6986    7.3578   12.5849  H     
38   H        -0.0202    7.4870   14.2125  H     
39   H        -0.8489    8.8752   13.4752  H     
40   H        -3.9945    3.4956   15.7937  H     
41   H        -5.0895    4.8807   15.9549  H     
42   H        -6.8816    1.8656   19.0772  H     
43   H        -6.6043    3.4248   18.5091  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    3    4 1
     5    3   10 1
     6    3   17 1
     7    4    6 1
     8    4    9 1
     9    5    6 1
    10    5    7 1
    11    6    8 1
    12    7   14 1
    13    8   14 1
    14    9   12 1
    15   10   12 1
    16   11   12 1
    17   12   13 1
    18   14   15 1
    19   14   16 1
    20   17   18 1
    21   18   19 1
    22   19   20 am
    23   19   21 2
    24   19   22 2
    25    1   23 1
    26    1   24 1
    27    4   25 1
    28    5   26 1
    29    6   27 1
    30   11   28 1
    31   11   29 1
    32   11   30 1
    33   13   31 1
    34   13   32 1
    35   13   33 1
    36   15   34 1
    37   15   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   16   39 1
    42   17   40 1
    43   17   41 1
    44   20   42 1
    45   20   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7313
  Crash		| -1.0422
  Polar		| 3.6007
  FragIndex	| 1
  FragRMSD	| 1.059

@<TRIPOS>MOLECULE
BindingDB_13057
 37 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -4.9192    6.3220   12.5103  C     
2    C        -2.6543    5.3828   13.3981  C     
3    C        -3.4168    6.6072   12.7630  C     
4    O        -3.3139    7.7379   13.6348  O     
5    O        -2.2336    5.7179   14.7266  O     
6    O        -5.4897    5.5992   13.6144  O     
7    C        -3.4779    4.0718   13.4545  C     
8    O        -5.7136    3.3697   13.1180  O     
9    O        -3.6037    3.4705   12.1670  O     
10   C        -4.5509    1.2464   12.7033  C     
11   C        -4.8129    2.6999   12.2217  C     
12   C        -5.4348    2.6840   10.8038  C     
13   C        -4.9512    4.2857   13.9149  C     
14   C        -5.1560    4.0581   15.4487  C     
15   O        -4.6154    1.8830   17.7719  O     
16   O        -6.0252    0.3633   15.9967  O     
17   S        -6.0262    1.8255   16.8439  S     
18   N        -7.3974    1.7905   17.8014  N     
19   O        -6.1661    3.0877   15.7154  O     
20   S        -2.5644    7.3248   15.0757  S     
21   O        -3.5710    7.5249   16.4180  O     
22   O        -1.1687    8.2242   15.3895  O     
23   H        -5.4606    7.2620   12.3980  H     
24   H        -5.0493    5.7633   11.5844  H     
25   H        -1.7430    5.1883   12.8260  H     
26   H        -2.9466    6.8826   11.8172  H     
27   H        -2.9422    3.3571   14.0856  H     
28   H        -4.1290    1.2425   13.7066  H     
29   H        -3.8497    0.7504   12.0327  H     
30   H        -5.4834    0.6800   12.7222  H     
31   H        -6.3762    2.1292   10.8026  H     
32   H        -4.7451    2.2176   10.0976  H     
33   H        -5.6402    3.6995   10.4615  H     
34   H        -4.2240    3.7750   15.9501  H     
35   H        -5.4920    4.9875   15.9120  H     
36   H        -8.2218    2.1696   17.4631  H     
37   H        -7.3027    1.6333   18.7539  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    6 1
     3    2    3 1
     4    2    5 1
     5    2    7 1
     6    3    4 1
     7    4   20 1
     8    5   20 1
     9    6   13 1
    10    7    9 1
    11    7   13 1
    12    8   11 1
    13   13    8 1
    14    9   11 1
    15   10   11 1
    16   11   12 1
    17   13   14 1
    18   14   19 1
    19   15   17 2
    20   16   17 2
    21   17   18 am
    22   17   19 1
    23   20   21 2
    24   20   22 2
    25    1   23 1
    26    1   24 1
    27    2   25 1
    28    3   26 1
    29    7   27 1
    30   10   28 1
    31   10   29 1
    32   10   30 1
    33   12   31 1
    34   12   32 1
    35   12   33 1
    36   14   34 1
    37   14   35 1
    38   18   36 1
    39   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6454
  Crash		| -1.0209
  Polar		| 3.8461
  FragIndex	| 1
  FragRMSD	| 0.943

@<TRIPOS>MOLECULE
BindingDB_50339442
 32 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        -5.0894    6.2648   11.3933  O     
2    C        -5.0469    6.5474   12.8130  C     
3    C        -3.6168    6.7573   13.3899  C     
4    O        -2.9455    7.8791   12.8218  O     
5    C        -2.7828    5.4597   13.2160  C     
6    O        -1.5000    5.6171   13.8217  O     
7    C        -3.5084    4.2518   13.8632  C     
8    O        -2.8565    3.0342   13.5082  O     
9    C        -5.0005    4.1760   13.4194  C     
10   O        -5.6648    5.4563   13.5337  O     
11   C        -5.7882    3.1283   14.2418  C     
12   O        -5.2584    2.9766   15.5622  O     
13   S        -5.8953    1.8799   16.6833  S     
14   N        -7.4204    2.3968   17.1451  N     
15   O        -6.0431    0.3147   16.0728  O     
16   O        -4.9154    1.8502   18.0548  O     
17   C        -5.6690    7.2593   10.5312  C     
18   H        -5.6549    7.4279   13.0318  H     
19   H        -3.7149    6.9726   14.4583  H     
20   H        -2.8243    7.6604   11.8737  H     
21   H        -2.6436    5.2623   12.1469  H     
22   H        -1.0279    6.2763   13.2659  H     
23   H        -3.4557    4.3675   14.9490  H     
24   H        -2.2797    2.8160   14.2666  H     
25   H        -5.0413    3.8592   12.3718  H     
26   H        -6.8339    3.4370   14.3097  H     
27   H        -5.7461    2.1659   13.7214  H     
28   H        -8.0847    1.7424   17.4167  H     
29   H        -7.6358    3.3430   17.1471  H     
30   H        -6.7066    7.4577   10.8085  H     
31   H        -5.6559    6.8730    9.5123  H     
32   H        -5.1036    8.1924   10.5479  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   17 1
     3    2    3 1
     4    2   10 1
     5    3    4 1
     6    3    5 1
     7    5    6 1
     8    5    7 1
     9    7    8 1
    10    7    9 1
    11    9   10 1
    12    9   11 1
    13   11   12 1
    14   12   13 1
    15   13   14 am
    16   13   15 2
    17   13   16 2
    18    2   18 1
    19    3   19 1
    20    4   20 1
    21    5   21 1
    22    6   22 1
    23    7   23 1
    24    8   24 1
    25    9   25 1
    26   11   26 1
    27   11   27 1
    28   14   28 1
    29   14   29 1
    30   17   30 1
    31   17   31 1
    32   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2630
  Crash		| -1.0197
  Polar		| 4.0137
  FragIndex	| 1
  FragRMSD	| 1.314

@<TRIPOS>MOLECULE
BindingDB_50339447
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        -6.4752    7.0058   12.0981  O     
2    C        -5.6431    6.2633   13.0183  C     
3    C        -4.2300    6.1455   12.3842  C     
4    O        -4.3427    5.6481   11.0407  O     
5    C        -3.3259    5.2060   13.2287  C     
6    O        -3.0067    5.9600   14.4193  O     
7    C        -3.9977    3.8472   13.5279  C     
8    O        -4.0111    3.0375   12.3405  O     
9    C        -5.4857    3.9873   14.0067  C     
10   O        -6.2223    4.9552   13.2097  O     
11   C        -5.6253    4.2388   15.5291  C     
12   O        -5.1115    3.0941   16.2270  O     
13   S        -6.0081    1.8479   16.9326  S     
14   N        -7.5913    2.3051   17.2066  N     
15   O        -6.0027    0.4530   15.9847  O     
16   O        -5.2612    1.4712   18.4120  O     
17   C        -4.4421    1.7359   12.2571  C     
18   O        -4.9792    1.0950   13.3460  O     
19   C        -4.5810    1.1143   10.9253  C     
20   C        -2.0076    6.8590   14.6234  C     
21   O        -1.0427    7.0799   13.6946  O     
22   C        -2.0901    7.7380   15.8057  C     
23   C        -3.6417    6.0526    9.9575  C     
24   O        -2.7281    7.0456   10.0174  O     
25   C        -3.9237    5.4335    8.6542  C     
26   C        -7.5681    7.7804   12.6317  C     
27   H        -5.5837    6.7667   13.9753  H     
28   H        -3.7741    7.1493   12.3889  H     
29   H        -2.3981    5.0022   12.6622  H     
30   H        -3.4176    3.3122   14.2763  H     
31   H        -6.0168    3.0614   13.8077  H     
32   H        -5.0883    5.1474   15.8412  H     
33   H        -6.6889    4.3838   15.7754  H     
34   H        -8.3064    1.7829   16.7939  H     
35   H        -7.7799    3.2179   17.4924  H     
36   H        -4.5665    1.8924   10.1501  H     
37   H        -5.5269    0.5583   10.8432  H     
38   H        -3.7536    0.4162   10.7637  H     
39   H        -2.4447    8.7241   15.4996  H     
40   H        -1.1034    7.8556   16.2626  H     
41   H        -2.7798    7.3184   16.5389  H     
42   H        -3.6916    4.3581    8.6989  H     
43   H        -3.3409    5.8789    7.8489  H     
44   H        -4.9920    5.5408    8.4175  H     
45   H        -8.0745    7.2836   13.4685  H     
46   H        -8.3064    7.9288   11.8320  H     
47   H        -7.2232    8.7603   12.9508  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   26 1
     3    2    3 1
     4    2   10 1
     5    3    4 1
     6    3    5 1
     7    4   23 1
     8    5    6 1
     9    5    7 1
    10    6   20 1
    11    7    8 1
    12    7    9 1
    13    8   17 1
    14    9   10 1
    15    9   11 1
    16   11   12 1
    17   12   13 1
    18   13   14 am
    19   13   15 2
    20   13   16 2
    21   17   18 2
    22   17   19 1
    23   20   21 2
    24   20   22 1
    25   23   24 2
    26   23   25 1
    27    2   27 1
    28    3   28 1
    29    5   29 1
    30    7   30 1
    31    9   31 1
    32   11   32 1
    33   11   33 1
    34   14   34 1
    35   14   35 1
    36   19   36 1
    37   19   37 1
    38   19   38 1
    39   22   39 1
    40   22   40 1
    41   22   41 1
    42   25   42 1
    43   25   43 1
    44   25   44 1
    45   26   45 1
    46   26   46 1
    47   26   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7925
  Crash		| -2.2997
  Polar		| 2.5997
  FragIndex	| 1
  FragRMSD	| 1.421

@<TRIPOS>MOLECULE
BindingDB_50339449
 49 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.3262    4.5122   14.0441  C     
2    C        -3.8680    3.9742   13.8586  C     
3    C        -3.1361    4.6254   12.6404  C     
4    C        -3.4265    6.1468   12.4591  C     
5    C        -4.9471    6.4022   12.5824  C     
6    O        -5.4121    5.9522   13.8754  O     
7    O        -5.2339    7.7904   12.3721  O     
8    O        -2.6178    6.9970   13.2785  O     
9    O        -1.7242    4.3943   12.7809  O     
10   O        -3.8269    2.5351   13.7594  O     
11   C        -5.9279    4.1498   15.4274  C     
12   O        -6.1832    2.7427   15.5022  O     
13   S        -5.9927    1.7681   16.8683  S     
14   N        -6.6869    2.5034   18.2070  N     
15   O        -6.6510    0.2302   16.6308  O     
16   O        -4.3520    1.6280   17.2465  O     
17   C        -6.4336    8.3075   11.9914  C     
18   O        -7.5051    7.5111   11.7637  O     
19   C        -6.5420    9.7365   11.6733  C     
20   C        -2.5422    7.1817   14.6157  C     
21   O        -3.3945    6.5498   15.4662  O     
22   C        -1.5957    8.1588   15.1672  C     
23   C        -0.8146    4.1739   11.7927  C     
24   O        -1.1845    4.1133   10.4902  O     
25   C         0.5885    3.9634   12.1679  C     
26   C        -4.6696    1.6640   13.1412  C     
27   O        -5.7739    2.0820   12.4843  O     
28   C        -4.3762    0.2275   13.2084  C     
29   H        -5.9737    4.0514   13.2967  H     
30   H        -3.2906    4.2259   14.7427  H     
31   H        -3.4754    4.1089   11.7348  H     
32   H        -3.1449    6.4094   11.4378  H     
33   H        -5.4533    5.8548   11.7805  H     
34   H        -5.2651    4.4755   16.2337  H     
35   H        -6.8817    4.6591   15.5553  H     
36   H        -6.8503    1.9779   19.0072  H     
37   H        -6.7281    3.4731   18.2563  H     
38   H        -5.6280   10.2665   11.9542  H     
39   H        -7.3865   10.1670   12.2198  H     
40   H        -6.7112    9.8561   10.6046  H     
41   H        -0.9471    8.5687   14.3854  H     
42   H        -0.9683    7.6778   15.9279  H     
43   H        -2.1480    8.9808   15.6316  H     
44   H         0.9683    4.8640   12.6584  H     
45   H         1.2030    3.7562   11.2905  H     
46   H         0.6672    3.1212   12.8606  H     
47   H        -3.4362    0.0126   12.7022  H     
48   H        -5.1696   -0.3350   12.7195  H     
49   H        -4.3048   -0.0975   14.2466  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   11 1
     4    2    3 1
     5    2   10 1
     6    3    4 1
     7    3    9 1
     8    4    5 1
     9    4    8 1
    10    5    6 1
    11    5    7 1
    12    7   17 1
    13    8   20 1
    14    9   23 1
    15   10   26 1
    16   11   12 1
    17   12   13 1
    18   13   14 am
    19   13   15 2
    20   13   16 2
    21   17   18 2
    22   17   19 1
    23   20   21 2
    24   20   22 1
    25   23   24 2
    26   23   25 1
    27   26   27 2
    28   26   28 1
    29    1   29 1
    30    2   30 1
    31    3   31 1
    32    4   32 1
    33    5   33 1
    34   11   34 1
    35   11   35 1
    36   14   36 1
    37   14   37 1
    38   19   38 1
    39   19   39 1
    40   19   40 1
    41   22   41 1
    42   22   42 1
    43   22   43 1
    44   25   44 1
    45   25   45 1
    46   25   46 1
    47   28   47 1
    48   28   48 1
    49   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6871
  Crash		| -1.7930
  Polar		| 4.3490
  FragIndex	| 1
  FragRMSD	| 1.417