@<TRIPOS>MOLECULE
BindingDB_50004043
 18 18 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.8858   59.3304   50.5034  C     
2    N       -22.9778   58.3259   50.2713  N     
3    C       -23.8062   60.6020   49.8787  C     
4    C       -24.7735   61.5936   50.1149  C     
5    C       -24.9807   59.1067   51.3821  C     
6    O       -23.0440   57.1714   50.8752  O     
7    O       -22.0776   58.3978   49.4832  O     
8    C       -25.8192   61.3582   51.0268  C     
9    C       -25.9387   60.1065   51.6615  C     
10   O       -28.0778   59.6282   52.1070  O     
11   O       -22.8182   60.9013   49.0047  O     
12   C       -26.9590   59.8683   52.5495  C     
13   O       -24.7422   62.7716   49.4440  O     
14   H       -25.0846   58.1982   51.8462  H     
15   H       -26.5155   62.0867   51.1897  H     
16   H       -23.1749   60.6642   48.1165  H     
17   H       -26.8130   59.9639   53.5387  H     
18   H       -25.6691   62.9692   49.1658  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    5 2
     4    2    6 1
     5    2    7 2
     6    3    4 2
     7    3   11 1
     8    4    8 1
     9    4   13 1
    10    5    9 1
    11    8    9 2
    12    9   12 1
    13   10   12 2
    14    5   14 1
    15    8   15 1
    16   11   16 1
    17   12   17 1
    18   13   18 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5663
  Crash		| -0.1625
  Polar		| 5.0034
  FragIndex	| 1
  FragRMSD	| 0.127

@<TRIPOS>MOLECULE
BindingDB_50017844
 21 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.9422   59.2500   50.5078  C     
2    N       -23.0362   58.2526   50.2590  N     
3    C       -23.8718   60.5251   49.8881  C     
4    C       -24.9946   59.0251   51.4284  C     
5    C       -25.9346   60.0328   51.7578  C     
6    C       -24.8154   61.5315   50.1776  C     
7    C       -25.8266   61.2904   51.1257  C     
8    O       -23.0781   57.0914   50.8578  O     
9    O       -22.1219   58.3713   49.4907  O     
10   C       -26.9162   59.8141   52.7182  C     
11   O       -26.9296   60.5108   53.7262  O     
12   O       -22.8940   60.8343   49.0121  O     
13   O       -24.7358   62.7398   49.5671  O     
14   C       -28.0156   58.8973   52.5029  C     
15   H       -25.0531   58.1184   51.9057  H     
16   H       -26.4870   62.0431   51.3399  H     
17   H       -23.2428   60.5221   48.1427  H     
18   H       -25.6624   63.0021   49.3751  H     
19   H       -28.5653   59.1967   51.6059  H     
20   H       -28.7052   58.9108   53.3515  H     
21   H       -27.6585   57.8724   52.3751  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    4 2
     4    2    8 1
     5    2    9 2
     6    3    6 2
     7    3   12 1
     8    4    5 1
     9    5    7 2
    10    5   10 1
    11    6    7 1
    12    6   13 1
    13   10   11 2
    14   10   14 1
    15    4   15 1
    16    7   16 1
    17   12   17 1
    18   13   18 1
    19   14   19 1
    20   14   20 1
    21   14   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5886
  Crash		| -0.3018
  Polar		| 5.0260
  FragIndex	| 1
  FragRMSD	| 0.139

@<TRIPOS>MOLECULE
BindingDB_50017846
 18 18 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.9269   59.3080   50.4673  C     
2    N       -22.9847   58.3429   50.2306  N     
3    N       -27.0845   59.6918   52.4355  N     
4    C       -23.8596   60.6071   49.8929  C     
5    C       -25.0285   59.0417   51.3275  C     
6    C       -26.0376   60.0019   51.6135  C     
7    C       -24.8451   61.5669   50.1467  C     
8    C       -25.9164   61.2745   51.0041  C     
9    O       -23.0530   57.1526   50.7604  O     
10   O       -28.0366   60.5395   52.7029  O     
11   O       -22.0338   58.4944   49.5116  O     
12   O       -27.2096   58.6115   52.9614  O     
13   O       -22.8548   60.9971   49.0805  O     
14   O       -24.7689   62.7610   49.5027  O     
15   H       -25.1070   58.1092   51.7525  H     
16   H       -26.6195   62.0025   51.1822  H     
17   H       -23.1466   60.7086   48.2156  H     
18   H       -25.6962   62.9353   49.2174  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    4 1
     3    1    5 2
     4    2    9 1
     5    2   11 2
     6    3    6 am
     7    3   10 1
     8    3   12 2
     9    4    7 2
    10    4   13 1
    11    5    6 1
    12    6    8 2
    13    7    8 1
    14    7   14 1
    15    5   15 1
    16    8   16 1
    17   13   17 1
    18   14   18 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0498
  Crash		| -0.2120
  Polar		| 5.0112
  FragIndex	| 1
  FragRMSD	| 0.102

@<TRIPOS>MOLECULE
BindingDB_50017856
 17 17 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.9272   59.2670   50.4908  C     
2    N       -23.0254   58.2623   50.2605  N     
3    C       -23.8477   60.5394   49.8537  C     
4    C       -24.7972   61.5471   50.1190  C     
5    N       -27.7933   59.6467   53.2344  N     
6    C       -25.0019   59.0561   51.3975  C     
7    C       -26.9313   59.8405   52.5007  C     
8    O       -23.0987   57.1051   50.8578  O     
9    O       -22.1101   58.3578   49.4860  O     
10   C       -25.9567   60.0607   51.6635  C     
11   C       -25.8467   61.3087   51.0225  C     
12   O       -22.8422   60.8443   48.9936  O     
13   O       -24.6957   62.7527   49.5039  O     
14   H       -25.0896   58.1544   51.8777  H     
15   H       -26.5268   62.0540   51.2077  H     
16   H       -23.0605   60.3718   48.1554  H     
17   H       -25.6087   63.0110   49.2642  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    6 2
     4    2    8 1
     5    2    9 2
     6    3    4 2
     7    3   12 1
     8    4   11 1
     9    4   13 1
    10    5    7 3
    11    6   10 1
    12    7   10 1
    13   10   11 2
    14    6   14 1
    15   11   15 1
    16   12   16 1
    17   13   17 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4585
  Crash		| -0.1356
  Polar		| 5.0232
  FragIndex	| 1
  FragRMSD	| 0.125

@<TRIPOS>MOLECULE
BindingDB_50017858
 18 18 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.8385   59.2653   50.4479  C     
2    N       -22.8987   58.3024   50.1956  N     
3    C       -23.7856   60.5547   49.8561  C     
4    C       -24.9341   58.9865   51.3096  C     
5    C       -25.9428   59.9387   51.5865  C     
6    C       -24.7901   61.5117   50.1007  C     
7    C       -27.0213   59.6175   52.4575  C     
8    C       -25.8492   61.2079   50.9707  C     
9    O       -22.9477   57.1122   50.7293  O     
10   O       -21.9627   58.4634   49.4586  O     
11   O       -27.1364   58.3951   53.0282  O     
12   O       -22.7771   60.8975   49.0147  O     
13   O       -24.7441   62.7182   49.4779  O     
14   O       -27.9989   60.5077   52.7468  O     
15   H       -25.0000   58.0564   51.7385  H     
16   H       -26.5635   61.9255   51.1475  H     
17   H       -23.1305   60.6934   48.1206  H     
18   H       -25.6729   62.9269   49.2281  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    4 2
     4    2    9 1
     5    2   10 2
     6    3    6 2
     7    3   12 1
     8    4    5 1
     9    5    7 1
    10    5    8 2
    11    6    8 1
    12    6   13 1
    13    7   11 2
    14    7   14 1
    15    4   15 1
    16    8   16 1
    17   12   17 1
    18   13   18 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0910
  Crash		| -0.2118
  Polar		| 5.0114
  FragIndex	| 1
  FragRMSD	| 0.035

@<TRIPOS>MOLECULE
BindingDB_50017867
 16 16 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.9158   59.3139   50.4911  C     
2    N       -23.0040   58.3158   50.2489  N     
3    C       -23.8466   60.5893   49.8607  C     
4    C       -24.8206   61.5795   50.1146  C     
5    C       -24.9967   59.0817   51.3822  C     
6    C       -25.8740   61.3218   51.0068  C     
7    O       -23.0767   57.1506   50.8333  O     
8    O       -22.0892   58.4220   49.4788  O     
9    C       -25.9663   60.0697   51.6439  C     
10   O       -22.8493   60.9047   48.9961  O     
11   O       -24.7468   62.7858   49.4988  O     
12   Cl      -27.2402   59.7676   52.7195  Cl    
13   H       -25.0894   58.1801   51.8592  H     
14   H       -26.5779   62.0429   51.1840  H     
15   H       -23.2034   60.6752   48.1089  H     
16   H       -25.6865   63.0034   49.2454  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    5 2
     4    2    7 1
     5    2    8 2
     6    3    4 2
     7    3   10 1
     8    4    6 1
     9    4   11 1
    10    5    9 1
    11    6    9 2
    12    9   12 1
    13    5   13 1
    14    6   14 1
    15   10   15 1
    16   11   16 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1742
  Crash		| -0.1454
  Polar		| 5.0497
  FragIndex	| 1
  FragRMSD	| 0.111

@<TRIPOS>MOLECULE
BindingDB_50017869
 20 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -23.9154   59.2895   50.4833  C     
2    N       -22.9804   58.3131   50.2536  N     
3    C       -23.8614   60.5583   49.8323  C     
4    C       -24.8213   61.5538   50.1104  C     
5    C       -24.9796   59.0729   51.4059  C     
6    O       -22.9831   57.1615   50.8753  O     
7    O       -22.0616   58.4521   49.4875  O     
8    C       -25.8455   61.3131   51.0462  C     
9    C       -25.9443   60.0666   51.6955  C     
10   O       -22.8633   60.8899   48.9730  O     
11   O       -24.7386   62.7626   49.4957  O     
12   O       -28.2634   60.2025   52.2645  O     
13   C       -26.9696   59.8634   52.7490  C     
14   H       -25.0381   58.1860   51.9104  H     
15   H       -26.5113   62.0631   51.2651  H     
16   H       -23.2008   60.6280   48.0752  H     
17   H       -25.6550   62.9920   49.2222  H     
18   H       -28.5915   59.4206   51.7534  H     
19   H       -26.9849   58.8288   53.1246  H     
20   H       -26.7349   60.5348   53.5756  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    5 2
     4    2    6 1
     5    2    7 2
     6    3    4 2
     7    3   10 1
     8    4    8 1
     9    4   11 1
    10    5    9 1
    11    8    9 2
    12    9   13 1
    13   12   13 1
    14    5   14 1
    15    8   15 1
    16   10   16 1
    17   11   17 1
    18   12   18 1
    19   13   19 1
    20   13   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8125
  Crash		| -0.2481
  Polar		| 5.0465
  FragIndex	| 1
  FragRMSD	| 0.105