@<TRIPOS>MOLECULE
BindingDB_14785
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        43.1783    2.3008   63.0115  C     
2    C        43.5970    1.5474   64.1203  C     
3    C        42.4151    1.0847   64.7097  C     
4    N        41.3822    1.5445   63.9790  N     
5    N        41.8247    2.2476   62.9897  N     
6    C        44.9164    1.3306   64.5855  C     
7    O        45.1348    0.7663   65.7974  O     
8    O        45.9857    1.6890   63.8284  O     
9    C        47.3615    1.5710   64.2094  C     
10   C        48.2247    2.5093   63.3526  C     
11   C        42.2229    0.2413   65.9054  C     
12   C        44.0404    3.0783   62.0875  C     
13   C        40.9634    2.8081   62.0961  C     
14   C        40.8425    2.2579   60.8028  C     
15   C        39.8982    2.7821   59.8953  C     
16   C        39.0805    3.8623   60.2741  C     
17   C        39.2094    4.4189   61.5552  C     
18   C        40.1417    3.8847   62.4685  C     
19   H        47.4670    1.8346   65.2641  H     
20   H        47.6909    0.5390   64.0603  H     
21   H        48.1288    2.2260   62.3042  H     
22   H        49.2737    2.4278   63.6509  H     
23   H        47.8976    3.5427   63.4813  H     
24   H        42.7213   -0.7211   65.7700  H     
25   H        41.1610    0.0596   66.0794  H     
26   H        42.6320    0.7374   66.7864  H     
27   H        44.6214    3.8053   62.6631  H     
28   H        43.4497    3.6241   61.3500  H     
29   H        44.7224    2.4100   61.5542  H     
30   H        41.4270    1.4686   60.5183  H     
31   H        39.8157    2.3835   58.9543  H     
32   H        38.3966    4.2399   59.6106  H     
33   H        38.6206    5.2108   61.8253  H     
34   H        40.2081    4.2812   63.4062  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1   12 1
     4    2    3 1
     5    2    6 1
     6    3    4 2
     7    3   11 1
     8    4    5 1
     9    5   13 1
    10    6    7 2
    11    6    8 1
    12    8    9 1
    13    9   10 1
    14   13   14 2
    15   13   18 1
    16   14   15 1
    17   15   16 2
    18   16   17 1
    19   17   18 2
    20    9   19 1
    21    9   20 1
    22   10   21 1
    23   10   22 1
    24   10   23 1
    25   11   24 1
    26   11   25 1
    27   11   26 1
    28   12   27 1
    29   12   28 1
    30   12   29 1
    31   14   30 1
    32   15   31 1
    33   16   32 1
    34   17   33 1
    35   18   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6440
  Crash		| -0.5125
  Polar		| 1.0764
  FragIndex	| 1
  FragRMSD	| 0.436

@<TRIPOS>MOLECULE
BindingDB_14786
 38 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        43.2366    2.1965   63.1028  C     
2    C        43.6003    1.3335   64.1330  C     
3    C        42.3952    0.7355   64.5348  C     
4    N        41.4388    1.2414   63.7366  N     
5    N        41.9065    2.1045   62.8821  N     
6    C        44.9323    1.1482   64.5691  C     
7    O        45.2075    0.2296   65.5353  O     
8    O        45.9479    1.8494   63.9940  O     
9    C        47.3366    1.8132   64.3560  C     
10   C        48.1860    2.6619   63.3882  C     
11   C        41.1266    2.7563   61.9411  C     
12   C        41.6715    3.6022   60.9363  C     
13   C        40.8480    4.2262   59.9775  C     
14   C        39.4577    4.0338   60.0043  C     
15   C        38.8914    3.2060   60.9829  C     
16   C        39.7176    2.5749   61.9323  C     
17   C        42.0767   -0.2240   65.5383  C     
18   C        40.6963   -2.1201   66.2893  C     
19   C        41.0081   -1.1337   65.3308  C     
20   C        42.7755   -0.2814   66.7669  C     
21   C        42.4750   -1.2812   67.7199  C     
22   C        41.4565   -2.2181   67.4688  C     
23   Cl       41.1474   -3.4627   68.5742  Cl    
24   H        43.8871    2.7982   62.5944  H     
25   H        47.4421    2.2072   65.3713  H     
26   H        47.7041    0.7825   64.3400  H     
27   H        48.1038    2.2767   62.3699  H     
28   H        49.2354    2.6291   63.6913  H     
29   H        47.8462    3.6985   63.4019  H     
30   H        42.6780    3.7605   60.8722  H     
31   H        41.2607    4.8138   59.2505  H     
32   H        38.8606    4.4928   59.3116  H     
33   H        37.8812    3.0553   61.0069  H     
34   H        39.2685    1.9748   62.6250  H     
35   H        39.9333   -2.7720   66.1056  H     
36   H        40.4682   -1.1205   64.4648  H     
37   H        43.5304    0.3933   66.9625  H     
38   H        43.0104   -1.3258   68.5900  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    2    6 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5   11 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   15   16 2
    19   17   19 1
    20   17   20 2
    21   18   19 2
    22   18   22 1
    23   20   21 1
    24   21   22 2
    25   22   23 1
    26    1   24 1
    27    9   25 1
    28    9   26 1
    29   10   27 1
    30   10   28 1
    31   10   29 1
    32   12   30 1
    33   13   31 1
    34   14   32 1
    35   15   33 1
    36   16   34 1
    37   18   35 1
    38   19   36 1
    39   20   37 1
    40   21   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8106
  Crash		| -1.5862
  Polar		| 0.4823
  FragIndex	| 1
  FragRMSD	| 0.542

@<TRIPOS>MOLECULE
BindingDB_14787
 39 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        43.2647    2.4033   63.0016  C     
2    C        43.6220    1.6029   64.1005  C     
3    C        42.4048    1.1760   64.6351  C     
4    N        41.4245    1.6594   63.8567  N     
5    N        41.9079    2.3760   62.8921  N     
6    C        44.9126    1.3011   64.6095  C     
7    O        45.0710    0.6449   65.7845  O     
8    O        46.0234    1.7063   63.9346  O     
9    C        47.4061    1.5503   64.2763  C     
10   C        48.2587    2.4479   63.3672  C     
11   C        41.0865    2.9577   61.9466  C     
12   C        41.4684    2.9632   60.5860  C     
13   C        40.6689    3.5716   59.5989  C     
14   C        39.4206    4.1147   59.9412  C     
15   C        39.8230    3.5109   62.2807  C     
16   C        38.9843    4.0786   61.2771  C     
17   C        37.7283    4.6057   61.6521  C     
18   C        37.3224    4.5738   62.9976  C     
19   C        38.1848    4.0218   63.9587  C     
20   N        39.3825    3.5205   63.5667  N     
21   C        42.1576    0.3564   65.8361  C     
22   C        44.2087    3.2050   62.1868  C     
23   H        47.5380    1.8766   65.3092  H     
24   H        47.7378    0.5159   64.1911  H     
25   H        48.0937    2.1820   62.3200  H     
26   H        49.3157    2.3253   63.6047  H     
27   H        47.9843    3.4961   63.5142  H     
28   H        42.3490    2.5214   60.2982  H     
29   H        40.9852    3.5974   58.6256  H     
30   H        38.8400    4.5306   59.2091  H     
31   H        37.0998    5.0086   60.9513  H     
32   H        36.4150    4.9639   63.2764  H     
33   H        37.9156    3.9920   64.9445  H     
34   H        42.6440   -0.6157   65.7418  H     
35   H        41.0886    0.1927   65.9899  H     
36   H        42.5525    0.8663   66.7150  H     
37   H        44.8649    3.7881   62.8260  H     
38   H        43.6941    3.9052   61.5282  H     
39   H        44.8167    2.5421   61.5773  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1   22 1
     4    2    3 1
     5    2    6 1
     6    3    4 2
     7    3   21 1
     8    4    5 1
     9    5   11 1
    10    6    7 2
    11    6    8 1
    12    8    9 1
    13    9   10 1
    14   11   12 2
    15   11   15 1
    16   12   13 1
    17   13   14 2
    18   14   16 1
    19   15   16 2
    20   15   20 1
    21   16   17 1
    22   17   18 2
    23   18   19 1
    24   19   20 2
    25    9   23 1
    26    9   24 1
    27   10   25 1
    28   10   26 1
    29   10   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   17   31 1
    34   18   32 1
    35   19   33 1
    36   21   34 1
    37   21   35 1
    38   21   36 1
    39   22   37 1
    40   22   38 1
    41   22   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8992
  Crash		| -0.7149
  Polar		| 0.9701
  FragIndex	| 1
  FragRMSD	| 0.208

@<TRIPOS>MOLECULE
BindingDB_14789
 40 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4652    1.2301   64.7992  C     
2    C        43.6763    1.5845   64.2019  C     
3    C        43.3173    2.3816   63.1038  C     
4    N        41.4787    1.7774   64.0784  N     
5    N        41.9593    2.4514   63.0776  N     
6    C        42.2095    0.4295   66.0101  C     
7    C        44.2635    3.0967   62.2162  C     
8    C        44.9758    1.2644   64.6676  C     
9    O        45.1507    0.6046   65.8359  O     
10   O        46.0687    1.7025   63.9894  O     
11   C        47.4568    1.5707   64.3082  C     
12   C        48.2957    2.4807   63.3947  C     
13   C        41.1131    3.0720   62.1873  C     
14   C        41.3873    3.0843   60.8046  C     
15   C        40.5141    3.6871   59.8714  C     
16   C        39.2992    4.2316   60.3487  C     
17   C        39.8942    3.6428   62.6238  C     
18   C        38.9729    4.2273   61.7224  C     
19   C        37.6877    4.8355   62.1726  C     
20   F        37.4743    4.7830   63.5271  F     
21   F        37.6444    6.1634   61.8212  F     
22   F        36.6287    4.1939   61.5808  F     
23   C        40.8355    3.7579   58.4199  C     
24   F        39.8963    3.0542   57.6994  F     
25   F        40.8124    5.0677   58.0080  F     
26   F        42.0764    3.2587   58.0788  F     
27   H        42.5578   -0.5899   65.8591  H     
28   H        41.1454    0.4037   66.2404  H     
29   H        42.7280    0.8652   66.8606  H     
30   H        44.9567    3.6895   62.8097  H     
31   H        43.7560    3.7794   61.5407  H     
32   H        44.8260    2.3798   61.6248  H     
33   H        47.5925    1.8849   65.3415  H     
34   H        47.7968    0.5394   64.2093  H     
35   H        48.2381    2.1187   62.3663  H     
36   H        49.3386    2.4724   63.7176  H     
37   H        47.9257    3.5079   63.4338  H     
38   H        42.2339    2.6239   60.4737  H     
39   H        38.6474    4.6557   59.6822  H     
40   H        39.6856    3.6383   63.6239  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 2
     3    1    6 1
     4    2    3 2
     5    2    8 1
     6    3    5 1
     7    3    7 1
     8    4    5 1
     9    5   13 1
    10    8    9 2
    11    8   10 1
    12   10   11 1
    13   11   12 1
    14   13   14 2
    15   13   17 1
    16   14   15 1
    17   15   16 2
    18   15   23 1
    19   16   18 1
    20   17   18 2
    21   18   19 1
    22   19   20 1
    23   19   21 1
    24   19   22 1
    25   23   24 1
    26   23   25 1
    27   23   26 1
    28    6   27 1
    29    6   28 1
    30    6   29 1
    31    7   30 1
    32    7   31 1
    33    7   32 1
    34   11   33 1
    35   11   34 1
    36   12   35 1
    37   12   36 1
    38   12   37 1
    39   14   38 1
    40   16   39 1
    41   17   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1562
  Crash		| -0.8392
  Polar		| 0.9983
  FragIndex	| 1
  FragRMSD	| 0.163

@<TRIPOS>MOLECULE
BindingDB_14790
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.3716    1.1352   64.6811  C     
2    C        43.6013    1.5505   64.1637  C     
3    N        41.4055    1.5431   63.8411  N     
4    N        41.9316    2.1844   62.8451  N     
5    C        42.0943    0.3707   65.9091  C     
6    C        44.8930    1.3048   64.6948  C     
7    O        45.0541    0.6998   65.8956  O     
8    O        45.9883    1.7146   64.0025  O     
9    C        47.3817    1.6080   64.3068  C     
10   C        48.1856    2.5524   63.3953  C     
11   C        41.1814    2.6707   61.8104  C     
12   C        40.1669    3.6013   62.1210  C     
13   C        39.4484    4.2493   61.1029  C     
14   C        39.7412    4.0173   59.7416  C     
15   C        40.7309    3.0517   59.4492  C     
16   C        41.4466    2.3435   60.4478  C     
17   O        42.6631    1.1963   58.7972  O     
18   C        43.2766    2.2586   62.9994  C     
19   C        44.2240    2.9670   62.1043  C     
20   N        42.3483    1.3888   60.0527  N     
21   O        42.8862    0.6241   60.8076  O     
22   N        39.1129    4.7022   58.7404  N     
23   O        39.4499    4.6083   57.5865  O     
24   O        38.1589    5.5623   58.9817  O     
25   H        42.6142   -0.5881   65.8737  H     
26   H        41.0238    0.1830   66.0124  H     
27   H        42.4337    0.9340   66.7796  H     
28   H        47.5191    1.9216   65.3418  H     
29   H        47.7467    0.5829   64.1997  H     
30   H        48.0802    2.2438   62.3532  H     
31   H        49.2416    2.5266   63.6719  H     
32   H        47.8218    3.5776   63.5008  H     
33   H        39.9686    3.8407   63.0963  H     
34   H        38.7341    4.9292   61.3718  H     
35   H        40.9224    2.8462   58.4659  H     
36   H        44.7941    3.7002   62.6736  H     
37   H        43.7086    3.4969   61.3042  H     
38   H        44.9102    2.2481   61.6542  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   18 2
     6    3    4 1
     7    4   11 1
     8    4   18 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   22 am
    19   15   16 2
    20   16   20 am
    21   17   20 1
    22   18   19 1
    23   20   21 2
    24   22   23 2
    25   22   24 1
    26    5   25 1
    27    5   26 1
    28    5   27 1
    29    9   28 1
    30    9   29 1
    31   10   30 1
    32   10   31 1
    33   10   32 1
    34   12   33 1
    35   13   34 1
    36   15   35 1
    37   19   36 1
    38   19   37 1
    39   19   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1879
  Crash		| -1.1561
  Polar		| 3.7025
  FragIndex	| 1
  FragRMSD	| 0.464

@<TRIPOS>MOLECULE
BindingDB_14791
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4391    1.1140   64.6668  C     
2    C        43.6465    1.5380   64.0979  C     
3    N        41.4242    1.6310   63.9601  N     
4    N        41.8962    2.3320   62.9756  N     
5    C        42.2187    0.2625   65.8555  C     
6    C        44.9526    1.3021   64.5924  C     
7    O        45.1445    0.7620   65.8261  O     
8    O        46.0449    1.6916   63.8830  O     
9    C        47.4092    1.6112   64.3066  C     
10   C        48.3021    2.4959   63.3952  C     
11   C        41.0313    2.9577   62.1238  C     
12   C        39.9976    3.7892   62.6191  C     
13   C        39.0497    4.3675   61.7490  C     
14   C        39.1125    4.1247   60.3629  C     
15   C        40.1543    3.3214   59.8600  C     
16   C        41.1131    2.7537   60.7277  C     
17   C        43.2578    2.3143   63.0005  C     
18   C        44.1682    3.0404   62.0824  C     
19   O        38.2250    4.6884   59.4711  O     
20   C        36.8235    4.5161   59.7746  C     
21   F        36.1216    5.0062   58.7133  F     
22   F        36.4682    3.1950   59.9371  F     
23   F        36.4306    5.2282   60.8948  F     
24   H        42.7069   -0.7040   65.7080  H     
25   H        41.1586    0.0932   66.0154  H     
26   H        42.6288    0.7458   66.7381  H     
27   H        47.5068    1.9882   65.3427  H     
28   H        47.7608    0.5785   64.2517  H     
29   H        48.2948    2.0799   62.3792  H     
30   H        49.3291    2.4997   63.7703  H     
31   H        47.9239    3.5192   63.3712  H     
32   H        39.9118    3.9565   63.6249  H     
33   H        38.3069    4.9677   62.1302  H     
34   H        40.2127    3.1295   58.8504  H     
35   H        41.8343    2.1414   60.3355  H     
36   H        44.7813    3.7353   62.6541  H     
37   H        43.6269    3.6077   61.3312  H     
38   H        44.8103    2.3194   61.5735  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 1
    19   15   16 2
    20   17   18 1
    21   19   20 1
    22   20   21 1
    23   20   22 1
    24   20   23 1
    25    5   24 1
    26    5   25 1
    27    5   26 1
    28    9   27 1
    29    9   28 1
    30   10   29 1
    31   10   30 1
    32   10   31 1
    33   12   32 1
    34   13   33 1
    35   15   34 1
    36   16   35 1
    37   18   36 1
    38   18   37 1
    39   18   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7020
  Crash		| -0.4662
  Polar		| 1.1007
  FragIndex	| 1
  FragRMSD	| 0.232

@<TRIPOS>MOLECULE
BindingDB_14792
 46 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4290    1.0765   64.9021  C     
2    C        43.5976    1.4893   64.2569  C     
3    N        41.3800    1.4656   64.1541  N     
4    N        41.8015    2.0907   63.1015  N     
5    C        42.2723    0.3354   66.1659  C     
6    C        44.9340    1.2907   64.6950  C     
7    O        45.1854    0.6466   65.8585  O     
8    O        45.9804    1.7922   63.9856  O     
9    C        47.3737    1.6922   64.3039  C     
10   C        48.2002    2.5645   63.3397  C     
11   C        40.9396    2.5534   62.1583  C     
12   C        40.7935    1.8581   60.9433  C     
13   C        39.9029    2.3198   59.9637  C     
14   C        39.1233    3.4941   60.1355  C     
15   C        39.2873    4.1782   61.3728  C     
16   C        40.1638    3.7094   62.3698  C     
17   C        43.1562    2.1477   63.1013  C     
18   C        44.0089    2.8485   62.1107  C     
19   C        38.2120    3.9695   59.0154  C     
20   C        37.3541    5.2381   59.3543  C     
21   C        39.1109    4.3175   57.7813  C     
22   C        37.1875    2.8456   58.6365  C     
23   H        42.7803   -0.6277   66.0914  H     
24   H        41.2180    0.1573   66.3862  H     
25   H        42.7024    0.9081   66.9887  H     
26   H        47.5351    2.0385   65.3275  H     
27   H        47.6974    0.6515   64.2241  H     
28   H        48.0367    2.2445   62.3093  H     
29   H        49.2627    2.4733   63.5756  H     
30   H        47.9056    3.6132   63.4351  H     
31   H        41.3390    1.0084   60.7702  H     
32   H        39.8507    1.7851   59.0928  H     
33   H        38.7694    5.0338   61.5739  H     
34   H        40.2384    4.2165   63.2530  H     
35   H        44.5651    3.6359   62.6213  H     
36   H        43.4164    3.3099   61.3221  H     
37   H        44.7096    2.1515   61.6479  H     
38   H        36.7243    5.0592   60.2297  H     
39   H        36.6956    5.5100   58.5244  H     
40   H        37.9872    6.1024   59.5565  H     
41   H        39.8387    5.0886   58.0456  H     
42   H        38.5187    4.6848   56.9432  H     
43   H        39.6633    3.4475   57.4219  H     
44   H        37.6831    1.9612   58.2345  H     
45   H        36.4848    3.1919   57.8723  H     
46   H        36.6105    2.5423   59.5148  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 1
    19   15   16 2
    20   17   18 1
    21   19   20 1
    22   19   21 1
    23   19   22 1
    24    5   23 1
    25    5   24 1
    26    5   25 1
    27    9   26 1
    28    9   27 1
    29   10   28 1
    30   10   29 1
    31   10   30 1
    32   12   31 1
    33   13   32 1
    34   15   33 1
    35   16   34 1
    36   18   35 1
    37   18   36 1
    38   18   37 1
    39   20   38 1
    40   20   39 1
    41   20   40 1
    42   21   41 1
    43   21   42 1
    44   21   43 1
    45   22   44 1
    46   22   45 1
    47   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1997
  Crash		| -1.1042
  Polar		| 1.0704
  FragIndex	| 1
  FragRMSD	| 0.620

@<TRIPOS>MOLECULE
BindingDB_14793
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.3698    1.2005   64.8005  C     
2    C        43.5757    1.5822   64.2030  C     
3    N        41.3637    1.6589   64.0366  N     
4    N        41.8453    2.2933   63.0128  N     
5    C        42.1398    0.4252   66.0290  C     
6    C        44.8845    1.3241   64.6795  C     
7    O        45.0839    0.6666   65.8464  O     
8    O        45.9647    1.8027   64.0060  O     
9    C        47.3418    1.6916   64.3682  C     
10   C        48.1932    2.5248   63.3873  C     
11   C        41.0303    2.7816   62.0326  C     
12   C        41.1221    2.2512   60.7313  C     
13   C        40.3064    2.7484   59.7049  C     
14   C        39.3862    3.7770   59.9520  C     
15   C        39.2690    4.2902   61.2538  C     
16   C        40.0793    3.7941   62.2977  C     
17   C        43.1988    2.2960   63.0562  C     
18   C        44.1039    2.9676   62.0913  C     
19   S        38.4046    4.3416   58.6365  S     
20   O        39.2579    4.3581   57.2872  O     
21   O        37.1602    3.3405   58.5312  O     
22   N        37.7684    5.8782   58.8933  N     
23   H        42.5950   -0.5636   65.9363  H     
24   H        41.0731    0.2999   66.2137  H     
25   H        42.5772    0.9476   66.8815  H     
26   H        47.4861    2.0757   65.3796  H     
27   H        47.6515    0.6419   64.3336  H     
28   H        48.0735    2.1491   62.3683  H     
29   H        49.2481    2.4691   63.6685  H     
30   H        47.8694    3.5636   63.4144  H     
31   H        41.7873    1.4998   60.5260  H     
32   H        40.4018    2.3376   58.7668  H     
33   H        38.5948    5.0287   61.4667  H     
34   H        39.9855    4.1762   63.2400  H     
35   H        44.6944    3.7212   62.6111  H     
36   H        43.5584    3.4654   61.2916  H     
37   H        44.7774    2.2384   61.6412  H     
38   H        37.2594    6.3092   58.1908  H     
39   H        38.0287    6.3769   59.6855  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 1
    19   15   16 2
    20   17   18 1
    21   19   20 2
    22   19   21 2
    23   19   22 am
    24    5   23 1
    25    5   24 1
    26    5   25 1
    27    9   26 1
    28    9   27 1
    29   10   28 1
    30   10   29 1
    31   10   30 1
    32   12   31 1
    33   13   32 1
    34   15   33 1
    35   16   34 1
    36   18   35 1
    37   18   36 1
    38   18   37 1
    39   22   38 1
    40   22   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6089
  Crash		| -0.8374
  Polar		| 3.4157
  FragIndex	| 1
  FragRMSD	| 0.441

@<TRIPOS>MOLECULE
BindingDB_14794
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.3474    1.2416   64.7077  C     
2    C        43.5276    1.6403   64.0744  C     
3    N        41.3187    1.7410   64.0116  N     
4    N        41.7449    2.4160   62.9909  N     
5    C        42.1603    0.4269   65.9211  C     
6    C        44.8507    1.3671   64.5018  C     
7    O        45.0878    0.6905   65.6556  O     
8    O        45.9116    1.8312   63.7927  O     
9    C        47.2976    1.6921   64.1196  C     
10   C        48.1206    2.6409   63.2245  C     
11   C        40.8493    2.9639   62.1153  C     
12   C        39.8105    3.8007   62.5848  C     
13   C        38.7990    4.2508   61.7143  C     
14   C        38.8196    3.8834   60.3521  C     
15   C        39.8581    3.0607   59.8733  C     
16   C        40.8651    2.6110   60.7467  C     
17   C        43.1011    2.3977   62.9697  C     
18   C        43.9793    3.1030   62.0061  C     
19   O        37.7697    4.2186   59.5323  O     
20   C        37.9055    5.5180   58.9245  C     
21   H        42.5851   -0.5675   65.7647  H     
22   H        41.0983    0.3200   66.1545  H     
23   H        42.6530    0.9029   66.7715  H     
24   H        47.4606    1.9592   65.1690  H     
25   H        47.6185    0.6588   63.9581  H     
26   H        47.9618    2.3967   62.1704  H     
27   H        49.1864    2.5469   63.4534  H     
28   H        47.8117    3.6753   63.3975  H     
29   H        39.7602    4.0511   63.5725  H     
30   H        38.0311    4.8239   62.0800  H     
31   H        39.8608    2.7676   58.8932  H     
32   H        41.5720    1.9651   60.3889  H     
33   H        44.6467    3.7846   62.5354  H     
34   H        43.4066    3.6932   61.2911  H     
35   H        44.5755    2.3751   61.4532  H     
36   H        37.9760    6.3131   59.6786  H     
37   H        37.0138    5.7057   58.3215  H     
38   H        38.7809    5.5573   58.2657  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 1
    19   15   16 2
    20   17   18 1
    21   19   20 1
    22    5   21 1
    23    5   22 1
    24    5   23 1
    25    9   24 1
    26    9   25 1
    27   10   26 1
    28   10   27 1
    29   10   28 1
    30   12   29 1
    31   13   30 1
    32   15   31 1
    33   16   32 1
    34   18   33 1
    35   18   34 1
    36   18   35 1
    37   20   36 1
    38   20   37 1
    39   20   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0609
  Crash		| -0.8761
  Polar		| 0.8545
  FragIndex	| 1
  FragRMSD	| 0.356

@<TRIPOS>MOLECULE
BindingDB_14795
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.5178    1.1598   64.6225  C     
2    C        43.7675    1.5691   64.1488  C     
3    N        41.5744    1.6262   63.7876  N     
4    N        42.1282    2.2996   62.8237  N     
5    C        42.1992    0.3600   65.8226  C     
6    C        45.0406    1.3048   64.7234  C     
7    O        45.1416    0.6595   65.9088  O     
8    O        46.1705    1.7107   64.0845  O     
9    C        47.5212    1.5454   64.5226  C     
10   C        48.4819    2.2097   63.5176  C     
11   C        41.3815    2.8385   61.8047  C     
12   C        40.2166    3.5966   62.0701  C     
13   C        39.4650    4.1503   61.0159  C     
14   C        39.8472    3.9730   59.6607  C     
15   C        40.9885    3.1699   59.4066  C     
16   C        41.7328    2.6099   60.4552  C     
17   C        43.4761    2.3238   63.0033  C     
18   C        44.4645    3.0896   62.1975  C     
19   N        39.1530    4.5495   58.6343  N     
20   O        39.5269    4.4936   57.4875  O     
21   O        38.0677    5.2508   58.8409  O     
22   H        42.6854   -0.6182   65.7633  H     
23   H        41.1246    0.2048   65.9094  H     
24   H        42.5418    0.8764   66.7243  H     
25   H        47.6446    2.0143   65.5031  H     
26   H        47.7485    0.4757   64.5955  H     
27   H        48.3947    1.7253   62.5377  H     
28   H        49.5097    2.1119   63.8692  H     
29   H        48.2405    3.2708   63.4131  H     
30   H        39.9283    3.7788   63.0350  H     
31   H        38.6436    4.7175   61.2461  H     
32   H        41.2848    2.9795   58.4449  H     
33   H        42.5391    2.0333   60.2214  H     
34   H        45.0467    3.7465   62.8473  H     
35   H        43.9791    3.7144   61.4450  H     
36   H        45.1442    2.3891   61.6883  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 am
    19   15   16 2
    20   17   18 1
    21   19   20 2
    22   19   21 1
    23    5   22 1
    24    5   23 1
    25    5   24 1
    26    9   25 1
    27    9   26 1
    28   10   27 1
    29   10   28 1
    30   10   29 1
    31   12   30 1
    32   13   31 1
    33   15   32 1
    34   16   33 1
    35   18   34 1
    36   18   35 1
    37   18   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9824
  Crash		| -0.7959
  Polar		| 3.9793
  FragIndex	| 1
  FragRMSD	| 0.501

@<TRIPOS>MOLECULE
BindingDB_14796
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4033    1.1410   64.7714  C     
2    C        43.5939    1.5827   64.1868  C     
3    N        41.3804    1.5784   64.0196  N     
4    N        41.8389    2.2569   63.0168  N     
5    C        42.2127    0.3331   65.9904  C     
6    C        44.9137    1.3500   64.6545  C     
7    O        45.1359    0.7273   65.8385  O     
8    O        45.9832    1.7398   63.9098  O     
9    C        47.3711    1.6441   64.2567  C     
10   C        48.1875    2.5641   63.3314  C     
11   C        41.0085    2.7900   62.0778  C     
12   C        40.9969    2.2771   60.7609  C     
13   C        40.1238    2.8151   59.7967  C     
14   C        39.2575    3.8706   60.1375  C     
15   C        39.2605    4.3774   61.4539  C     
16   C        40.1242    3.8299   62.4204  C     
17   C        43.1911    2.3157   63.0635  C     
18   C        44.0614    3.0633   62.1294  C     
19   N        38.4338    4.3857   59.2080  N     
20   H        42.7200   -0.6294   65.8812  H     
21   H        41.1522    0.1484   66.1865  H     
22   H        42.6341    0.8654   66.8455  H     
23   H        47.5026    1.9321   65.3020  H     
24   H        47.7278    0.6218   64.1202  H     
25   H        48.0145    2.2550   62.3007  H     
26   H        49.2543    2.4755   63.5488  H     
27   H        47.8874    3.6068   63.4469  H     
28   H        41.6049    1.4914   60.5116  H     
29   H        40.1119    2.4144   58.8553  H     
30   H        38.6106    5.1212   61.7235  H     
31   H        40.0902    4.1800   63.3830  H     
32   H        44.6497    3.7964   62.6836  H     
33   H        43.4801    3.6005   61.3819  H     
34   H        44.7228    2.3668   61.6141  H     
35   H        37.8402    5.1222   59.4310  H     
36   H        38.4330    4.0294   58.3031  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   14   19 1
    19   15   16 2
    20   17   18 1
    21    5   20 1
    22    5   21 1
    23    5   22 1
    24    9   23 1
    25    9   24 1
    26   10   25 1
    27   10   26 1
    28   10   27 1
    29   12   28 1
    30   13   29 1
    31   15   30 1
    32   16   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
    36   19   35 1
    37   19   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6496
  Crash		| -0.4703
  Polar		| 1.0866
  FragIndex	| 1
  FragRMSD	| 0.411

@<TRIPOS>MOLECULE
BindingDB_14797
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4443    1.0932   64.6857  C     
2    C        43.6385    1.5412   64.1182  C     
3    N        41.4320    1.5586   63.9441  N     
4    N        41.8896    2.2616   62.9556  N     
5    C        42.2325    0.2874   65.8960  C     
6    C        44.9539    1.3219   64.6109  C     
7    O        45.1506    0.7512   65.8248  O     
8    O        46.0419    1.7064   63.8915  O     
9    C        47.4163    1.5913   64.2801  C     
10   C        48.2833    2.4838   63.3757  C     
11   C        41.0369    2.8766   62.0807  C     
12   C        40.0175    3.7137   62.6015  C     
13   C        39.1088    4.3565   61.7441  C     
14   C        39.1976    4.1669   60.3565  C     
15   C        40.1879    3.3261   59.8251  C     
16   C        41.1010    2.6710   60.6735  C     
17   C        43.2453    2.3022   63.0130  C     
18   C        44.1444    3.0963   62.1429  C     
19   Cl       42.1928    1.5868   59.9629  Cl    
20   H        42.7144   -0.6881   65.7839  H     
21   H        41.1636    0.1290   66.0759  H     
22   H        42.6526    0.8029   66.7636  H     
23   H        47.5370    1.9092   65.3174  H     
24   H        47.7332    0.5519   64.1788  H     
25   H        48.1876    2.1685   62.3338  H     
26   H        49.3345    2.4126   63.6716  H     
27   H        47.9631    3.5240   63.4650  H     
28   H        39.9397    3.8638   63.6144  H     
29   H        38.3791    4.9623   62.1334  H     
30   H        38.5406    4.6421   59.7307  H     
31   H        40.2196    3.1689   58.8145  H     
32   H        44.7350    3.7639   62.7572  H     
33   H        43.5866    3.6956   61.4251  H     
34   H        44.8069    2.4253   61.5951  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   15   16 2
    19   16   19 1
    20   17   18 1
    21    5   20 1
    22    5   21 1
    23    5   22 1
    24    9   23 1
    25    9   24 1
    26   10   25 1
    27   10   26 1
    28   10   27 1
    29   12   28 1
    30   13   29 1
    31   14   30 1
    32   15   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8870
  Crash		| -0.4683
  Polar		| 1.1006
  FragIndex	| 1
  FragRMSD	| 0.240

@<TRIPOS>MOLECULE
BindingDB_14798
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        42.4453    1.1391   64.6815  C     
2    C        43.6395    1.6066   64.1323  C     
3    N        41.4432    1.6243   63.9358  N     
4    N        41.8927    2.3747   62.9754  N     
5    C        42.2212    0.2833   65.8636  C     
6    C        44.9461    1.3360   64.6031  C     
7    O        45.1344    0.8311   65.8468  O     
8    O        46.0327    1.6237   63.8424  O     
9    C        47.4115    1.4655   64.1963  C     
10   C        48.2663    2.4272   63.3482  C     
11   C        41.0300    2.9832   62.0835  C     
12   C        39.7488    3.4037   62.5201  C     
13   C        38.8233    3.9676   61.6245  C     
14   C        39.1643    4.1511   60.2775  C     
15   C        40.4445    3.7706   59.8003  C     
16   C        41.3437    3.1559   60.7140  C     
17   C        43.2498    2.4189   63.0553  C     
18   C        44.1688    3.2781   62.2616  C     
19   N        40.8037    3.9892   58.4990  N     
20   O        41.8907    3.7085   58.0674  O     
21   O        40.0119    4.5712   57.6384  O     
22   H        42.7437   -0.6678   65.7353  H     
23   H        41.1530    0.0866   65.9991  H     
24   H        42.5970    0.7819   66.7622  H     
25   H        47.5523    1.7012   65.2532  H     
26   H        47.7341    0.4366   64.0179  H     
27   H        48.1235    2.2138   62.2865  H     
28   H        49.3255    2.3142   63.5927  H     
29   H        47.9681    3.4635   63.5392  H     
30   H        39.4657    3.2817   63.4979  H     
31   H        37.8925    4.2416   61.9527  H     
32   H        38.4749    4.5625   59.6398  H     
33   H        42.2369    2.7891   60.3688  H     
34   H        44.9434    3.7122   62.9006  H     
35   H        43.6319    4.1186   61.8077  H     
36   H        44.6533    2.6762   61.4817  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    5 1
     4    2    6 1
     5    2   17 2
     6    3    4 1
     7    4   11 1
     8    4   17 1
     9    6    7 2
    10    6    8 1
    11    8    9 1
    12    9   10 1
    13   11   12 2
    14   11   16 1
    15   12   13 1
    16   13   14 2
    17   14   15 1
    18   15   16 2
    19   15   19 am
    20   17   18 1
    21   19   20 2
    22   19   21 1
    23    5   22 1
    24    5   23 1
    25    5   24 1
    26    9   25 1
    27    9   26 1
    28   10   27 1
    29   10   28 1
    30   10   29 1
    31   12   30 1
    32   13   31 1
    33   14   32 1
    34   16   33 1
    35   18   34 1
    36   18   35 1
    37   18   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5284
  Crash		| -0.7617
  Polar		| 4.0069
  FragIndex	| 1
  FragRMSD	| 0.661