@<TRIPOS>MOLECULE
BindingDB_10859
 20 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4349    2.5024   15.9116  C     
2    C        -6.2611    3.5947   15.5776  C     
3    C        -5.7186    4.7105   14.9072  C     
4    C        -4.3477    4.7527   14.5631  C     
5    C        -3.5353    3.6454   14.8899  C     
6    C        -4.0727    2.5291   15.5556  C     
7    O        -5.8666   -0.1483   15.8371  O     
8    O        -5.2025    0.8850   18.1019  O     
9    S        -6.0507    1.1194   16.7768  S     
10   N        -7.6866    1.1418   17.1540  N     
11   C        -3.7892    5.9380   13.8755  C     
12   H        -7.2564    3.5875   15.8246  H     
13   H        -6.3334    5.4961   14.6728  H     
14   H        -2.5407    3.6454   14.6490  H     
15   H        -3.4538    1.7439   15.7834  H     
16   H        -8.1124    0.3226   17.4708  H     
17   H        -8.2201    1.9291   16.9701  H     
18   H        -4.3034    6.0935   12.9256  H     
19   H        -2.7210    5.8259   13.6688  H     
20   H        -3.9194    6.8237   14.5004  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    9 2
    10    8    9 2
    11    9   10 am
    12    2   12 1
    13    3   13 1
    14    5   14 1
    15    6   15 1
    16   10   16 1
    17   10   17 1
    18   11   18 1
    19   11   19 1
    20   11   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.6361
  Crash		| -0.7760
  Polar		| 2.4439
  FragIndex	| 1
  FragRMSD	| 1.173

@<TRIPOS>MOLECULE
BindingDB_10861
 26 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4326    2.5054   15.9211  C     
2    C        -6.2828    3.5829   15.5982  C     
3    C        -5.7751    4.7173   14.9354  C     
4    C        -4.4053    4.7964   14.5749  C     
5    C        -3.5653    3.7052   14.8971  C     
6    C        -4.0707    2.5679   15.5536  C     
7    O        -5.7576   -0.1749   15.8631  O     
8    O        -5.2332    0.9350   18.1283  O     
9    S        -6.0378    1.1007   16.7641  S     
10   N        -7.6833    1.0861   17.1019  N     
11   C        -3.8608    5.9619   13.8196  C     
12   C        -2.5821    6.5682   14.4488  C     
13   N        -1.9106    7.4574   13.4957  N     
14   H        -7.2796    3.5539   15.8406  H     
15   H        -6.4250    5.4747   14.6958  H     
16   H        -2.5712    3.7219   14.6377  H     
17   H        -3.4329    1.7996   15.7931  H     
18   H        -8.0739    0.2658   17.4576  H     
19   H        -8.2431    1.8488   16.8918  H     
20   H        -3.6412    5.6286   12.8041  H     
21   H        -4.6098    6.7555   13.7325  H     
22   H        -2.8544    7.1452   15.3413  H     
23   H        -1.8610    5.7917   14.7165  H     
24   H        -1.6846    6.9350   12.6474  H     
25   H        -1.0452    7.8008   13.9169  H     
26   H        -2.5234    8.2428   13.2660  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    9 2
    10    8    9 2
    11    9   10 am
    12   11   12 1
    13   12   13 1
    14    2   14 1
    15    3   15 1
    16    5   16 1
    17    6   17 1
    18   10   18 1
    19   10   19 1
    20   11   20 1
    21   11   21 1
    22   12   22 1
    23   12   23 1
    24   13   24 1
    25   13   25 1
    26   13   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9714
  Crash		| -0.8433
  Polar		| 2.1998
  FragIndex	| 1
  FragRMSD	| 1.089

@<TRIPOS>MOLECULE
BindingDB_10876
 21 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4374    2.5067   15.9262  C     
2    C        -6.2945    3.5844   15.6222  C     
3    C        -5.7948    4.7245   14.9627  C     
4    C        -4.4292    4.8000   14.5987  C     
5    C        -3.5746    3.7213   14.9156  C     
6    C        -4.0741    2.5853   15.5750  C     
7    O        -5.8604   -0.1295   15.8023  O     
8    O        -5.1887    0.8631   18.0944  O     
9    S        -6.0342    1.1115   16.7732  S     
10   N        -7.6822    1.1283   17.0879  N     
11   C        -3.8869    6.0136   13.9502  C     
12   O        -3.0234    6.6816   14.8628  O     
13   H        -7.2795    3.5617   15.8939  H     
14   H        -6.4232    5.5060   14.7700  H     
15   H        -2.5781    3.7643   14.6841  H     
16   H        -3.4308    1.8285   15.8148  H     
17   H        -8.1371    0.2966   17.2660  H     
18   H        -8.1743    1.9632   17.0763  H     
19   H        -3.3286    5.7361   13.0521  H     
20   H        -4.6774    6.7109   13.6552  H     
21   H        -3.5963    6.9281   15.6192  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    9 2
    10    8    9 2
    11    9   10 am
    12   11   12 1
    13    2   13 1
    14    3   14 1
    15    5   15 1
    16    6   16 1
    17   10   17 1
    18   10   18 1
    19   11   19 1
    20   11   20 1
    21   12   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.1792
  Crash		| -0.7697
  Polar		| 2.4302
  FragIndex	| 1
  FragRMSD	| 1.175

@<TRIPOS>MOLECULE
BindingDB_10877
 24 24 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4619    2.5268   15.9193  C     
2    C        -6.2990    3.6212   15.6202  C     
3    C        -5.7761    4.7424   14.9560  C     
4    C        -4.4149    4.8000   14.5726  C     
5    C        -3.5931    3.6811   14.8559  C     
6    C        -4.1077    2.5541   15.5241  C     
7    O        -5.8948   -0.1376   15.8194  O     
8    O        -5.1725    0.9031   18.0593  O     
9    S        -6.0765    1.1253   16.7685  S     
10   N        -7.6898    1.1573   17.2257  N     
11   C        -3.9135    5.9838   13.8147  C     
12   C        -3.0222    6.9820   14.5899  C     
13   O        -1.6890    6.5175   14.7208  O     
14   H        -7.2807    3.5999   15.8814  H     
15   H        -6.3979    5.5082   14.7356  H     
16   H        -2.6112    3.6708   14.5634  H     
17   H        -3.4946    1.7591   15.7115  H     
18   H        -8.0779    0.3502   17.6153  H     
19   H        -8.2800    1.8439   16.8730  H     
20   H        -3.3522    5.6204   12.9431  H     
21   H        -4.7670    6.5439   13.4308  H     
22   H        -2.9819    7.9373   14.0515  H     
23   H        -3.4447    7.1703   15.5785  H     
24   H        -1.2614    7.1274   15.3739  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    9 2
    10    8    9 2
    11    9   10 am
    12   11   12 1
    13   12   13 1
    14    2   14 1
    15    3   15 1
    16    5   16 1
    17    6   17 1
    18   10   18 1
    19   10   19 1
    20   11   20 1
    21   11   21 1
    22   12   22 1
    23   12   23 1
    24   13   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2892
  Crash		| -1.1068
  Polar		| 2.5532
  FragIndex	| 1
  FragRMSD	| 1.147

@<TRIPOS>MOLECULE
BindingDB_10901
 50 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.3772    2.4006   15.9249  C     
2    C        -6.1938    3.4228   15.3971  C     
3    C        -5.6206    4.4546   14.6311  C     
4    C        -4.2280    4.4809   14.3790  C     
5    C        -3.4170    3.4587   14.9222  C     
6    C        -3.9874    2.4233   15.6846  C     
7    S        -6.0513    1.1224   16.8885  S     
8    O        -5.8874   -0.1880   16.0095  O     
9    O        -5.2182    0.9039   18.2255  O     
10   N        -7.6998    1.2084   17.1759  N     
11   C        -3.6277    5.5815   13.5803  C     
12   C        -3.2906    6.8323   14.4444  C     
13   N        -1.8960    7.1258   14.4802  N     
14   S        -1.0945    7.9263   13.2399  S     
15   O        -1.8802    9.2553   12.8497  O     
16   O         0.2686    8.4533   13.8651  O     
17   C        -0.7007    6.9181   11.8759  C     
18   C        -0.9832    7.3256   10.5615  C     
19   C        -0.6813    6.4861    9.4737  C     
20   C        -0.0586    5.2161    9.6439  C     
21   C         0.1638    4.8051   10.9907  C     
22   C        -0.1288    5.6435   12.0839  C     
23   C         0.2598    4.3041    8.4654  C     
24   C         0.5687    5.0890    7.1384  C     
25   C         1.5129    3.3943    8.7220  C     
26   C        -0.9861    3.3918    8.2330  C     
27   H        -7.2052    3.4292   15.5667  H     
28   H        -6.2272    5.1885   14.2522  H     
29   H        -2.4040    3.4595   14.7629  H     
30   H        -3.3772    1.6935   16.0688  H     
31   H        -8.2119    0.3845   17.2258  H     
32   H        -8.1578    2.0575   17.1092  H     
33   H        -2.7281    5.2122   13.0834  H     
34   H        -4.3306    5.8718   12.7887  H     
35   H        -3.8251    7.7007   14.0462  H     
36   H        -3.6155    6.6872   15.4785  H     
37   H        -1.3544    6.6894   15.1549  H     
38   H        -1.4295    8.2325   10.3742  H     
39   H        -0.9291    6.8303    8.5412  H     
40   H         0.5385    3.8826   11.2024  H     
41   H         0.0607    5.3036   13.0273  H     
42   H        -0.3236    5.5851    6.7570  H     
43   H         0.9076    4.4154    6.3452  H     
44   H         1.3481    5.8380    7.3212  H     
45   H         2.3681    3.9973    9.0349  H     
46   H         1.7931    2.8399    7.8190  H     
47   H         1.3179    2.6379    9.4824  H     
48   H        -1.1966    2.7750    9.1139  H     
49   H        -0.8332    2.7239    7.3880  H     
50   H        -1.8751    3.9866    8.0253  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    4   11 1
     8    5    6 2
     9    7    8 2
    10    7    9 2
    11    7   10 am
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 2
    16   14   16 2
    17   14   17 1
    18   17   18 2
    19   17   22 1
    20   18   19 1
    21   19   20 2
    22   20   21 1
    23   20   23 1
    24   21   22 2
    25   23   24 1
    26   23   25 1
    27   23   26 1
    28    2   27 1
    29    3   28 1
    30    5   29 1
    31    6   30 1
    32   10   31 1
    33   10   32 1
    34   11   33 1
    35   11   34 1
    36   12   35 1
    37   12   36 1
    38   13   37 1
    39   18   38 1
    40   19   39 1
    41   21   40 1
    42   22   41 1
    43   24   42 1
    44   24   43 1
    45   24   44 1
    46   25   45 1
    47   25   46 1
    48   25   47 1
    49   26   48 1
    50   26   49 1
    51   26   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2809
  Crash		| -1.5247
  Polar		| 2.4049
  FragIndex	| 1
  FragRMSD	| 1.138

@<TRIPOS>MOLECULE
BindingDB_11047
 34 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -6.2588    3.8180   15.5043  C     
2    C        -5.6563    2.6056   15.9113  C     
3    C        -4.2755    2.4149   15.7066  C     
4    C        -3.4994    3.4439   15.1469  C     
5    C        -4.0819    4.6811   14.7839  C     
6    C        -5.4784    4.8432   14.9432  C     
7    N        -6.3269    1.4173   18.3804  N     
8    S        -6.5717    1.3585   16.7188  S     
9    O        -8.1372    1.5306   16.5067  O     
10   O        -6.1396   -0.0882   16.2216  O     
11   C        -3.2251    5.8131   14.3423  C     
12   C        -3.3691    6.1738   12.8394  C     
13   N        -4.2182    7.3078   12.6433  N     
14   C        -5.3676    7.3512   11.9780  C     
15   O        -5.9290    6.3217   11.6086  O     
16   C        -6.0357    8.6215   11.7470  C     
17   C        -5.0706    9.7546   11.3065  C     
18   S        -5.9813   11.2711   10.9434  S     
19   H        -7.2619    3.9643   15.6433  H     
20   H        -3.8201    1.5433   15.9936  H     
21   H        -2.4941    3.2881   15.0388  H     
22   H        -5.9266    5.7178   14.6895  H     
23   H        -7.0820    1.1956   18.9571  H     
24   H        -5.6114    1.9769   18.7368  H     
25   H        -3.4427    6.6910   14.9642  H     
26   H        -2.1681    5.5754   14.5162  H     
27   H        -2.3862    6.4731   12.4428  H     
28   H        -3.6899    5.2994   12.2622  H     
29   H        -3.8853    8.1528   12.9782  H     
30   H        -6.8088    8.5097   10.9789  H     
31   H        -6.5345    8.9259   12.6672  H     
32   H        -4.3495    9.9585   12.1057  H     
33   H        -4.5146    9.4651   10.4101  H     
34   H        -5.1569   12.0727   11.6921  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    8 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5   11 1
     9    7    8 am
    10    8    9 2
    11    8   10 2
    12   11   12 1
    13   12   13 1
    14   13   14 am
    15   14   15 2
    16   14   16 1
    17   16   17 1
    18   17   18 1
    19    1   19 1
    20    3   20 1
    21    4   21 1
    22    6   22 1
    23    7   23 1
    24    7   24 1
    25   11   25 1
    26   11   26 1
    27   12   27 1
    28   12   28 1
    29   13   29 1
    30   16   30 1
    31   16   31 1
    32   17   32 1
    33   17   33 1
    34   18   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5605
  Crash		| -1.7872
  Polar		| 3.1050
  FragIndex	| 1
  FragRMSD	| 1.378

@<TRIPOS>MOLECULE
BindingDB_11377
 21 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        -7.9897    1.1088   16.8623  O     
2    S        -6.4484    1.2705   17.2135  S     
3    O        -6.3942    1.8341   18.6997  O     
4    N        -5.7185   -0.2401   17.2535  N     
5    O        -5.3548   -0.8010   16.1324  O     
6    C        -5.6738    2.4697   16.2197  C     
7    C        -6.4270    3.5536   15.7287  C     
8    C        -5.8241    4.5266   14.9113  C     
9    C        -4.4541    4.4411   14.5711  C     
10   C        -3.6997    3.3553   15.0813  C     
11   C        -4.3025    2.3806   15.9019  C     
12   C        -3.8452    5.4880   13.7095  C     
13   H        -5.7306   -0.7610   18.0805  H     
14   H        -4.4296   -1.1105   16.3097  H     
15   H        -7.4172    3.6474   15.9587  H     
16   H        -6.3914    5.3056   14.5615  H     
17   H        -2.7014    3.2768   14.8621  H     
18   H        -3.7264    1.6165   16.2629  H     
19   H        -4.3629    5.5248   12.7501  H     
20   H        -2.7884    5.2948   13.5253  H     
21   H        -3.9393    6.4574   14.2005  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 2
     3    2    4 1
     4    2    6 1
     5    4    5 1
     6    6    7 1
     7    6   11 2
     8    7    8 2
     9    8    9 1
    10    9   10 2
    11    9   12 1
    12   10   11 1
    13    4   13 1
    14    5   14 1
    15    7   15 1
    16    8   16 1
    17   10   17 1
    18   11   18 1
    19   12   19 1
    20   12   20 1
    21   12   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1083
  Crash		| -0.4651
  Polar		| 2.6309
  FragIndex	| 1
  FragRMSD	| 0.332

@<TRIPOS>MOLECULE
BindingDB_16660
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4910    2.5086   15.9105  C     
2    C        -6.3432    3.5819   15.5867  C     
3    C        -5.8373    4.7029   14.9029  C     
4    C        -4.4777    4.7724   14.5300  C     
5    C        -3.6401    3.6769   14.8300  C     
6    C        -4.1347    2.5586   15.5229  C     
7    S        -6.0773    1.1242   16.7875  S     
8    O        -5.8849   -0.1224   15.8290  O     
9    O        -5.2155    0.8798   18.0969  O     
10   N        -7.7096    1.1339   17.1612  N     
11   C        -3.9403    5.9605   13.8118  C     
12   C        -2.7990    6.6676   14.5874  C     
13   N        -2.2975    7.7555   13.8234  N     
14   C        -1.1511   10.3428   14.1951  C     
15   C        -2.1746   10.8799   13.3872  C     
16   C        -2.3139   12.2753   13.2503  C     
17   C        -1.4331   13.1366   13.9287  C     
18   C        -0.4298   12.6076   14.7616  C     
19   C        -0.2942   11.2163   14.9018  C     
20   S        -0.9481    8.6207   14.3379  S     
21   O        -0.7154    8.3620   15.8942  O     
22   O         0.3287    8.1296   13.5352  O     
23   H        -7.3307    3.5643   15.8522  H     
24   H        -6.4768    5.4682   14.6756  H     
25   H        -2.6573    3.6825   14.5451  H     
26   H        -3.5010    1.7881   15.7483  H     
27   H        -8.1702    0.2943   17.3245  H     
28   H        -8.2151    1.9630   17.1078  H     
29   H        -3.5642    5.6415   12.8347  H     
30   H        -4.7346    6.6856   13.6285  H     
31   H        -3.1653    7.0311   15.5504  H     
32   H        -1.9794    5.9620   14.7635  H     
33   H        -2.5464    7.8185   12.8864  H     
34   H        -2.8238   10.2672   12.8888  H     
35   H        -3.0478   12.6581   12.6490  H     
36   H        -1.5169   14.1479   13.8108  H     
37   H         0.2078   13.2356   15.2616  H     
38   H         0.4325   10.8428   15.5192  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    7    9 2
    11    7   10 am
    12   11   12 1
    13   12   13 1
    14   13   20 1
    15   14   15 2
    16   14   19 1
    17   14   20 1
    18   15   16 1
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   20   21 2
    23   20   22 2
    24    2   23 1
    25    3   24 1
    26    5   25 1
    27    6   26 1
    28   10   27 1
    29   10   28 1
    30   11   29 1
    31   11   30 1
    32   12   31 1
    33   12   32 1
    34   13   33 1
    35   15   34 1
    36   16   35 1
    37   17   36 1
    38   18   37 1
    39   19   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6799
  Crash		| -1.2268
  Polar		| 2.4871
  FragIndex	| 1
  FragRMSD	| 1.087

@<TRIPOS>MOLECULE
BindingDB_50211828
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.9468    8.0966   15.3048  C     
2    N        -2.7824    7.2775   14.7697  N     
3    C        -2.8145    6.5053   13.6206  C     
4    C        -4.2350    5.9255   13.3938  C     
5    C        -4.6428    4.8337   14.3176  C     
6    C        -5.9332    4.8044   14.8997  C     
7    C        -6.3644    3.7017   15.6539  C     
8    C        -5.4899    2.6204   15.8841  C     
9    C        -4.1804    2.6599   15.3638  C     
10   C        -3.7697    3.7484   14.5767  C     
11   S        -5.9994    1.2190   16.7658  S     
12   N        -7.5402    1.2414   17.4244  N     
13   O        -5.8731   -0.0949   15.8897  O     
14   O        -4.9962    1.0117   17.9810  O     
15   C        -0.7200    8.5404   14.8223  C     
16   C        -0.0398    7.9285   13.7362  C     
17   C         1.2136    8.4260   13.3221  C     
18   N         1.7580    9.5076   13.9358  N     
19   C         1.1403   10.1264   14.9762  C     
20   C        -0.0911    9.6418   15.4548  C     
21   H        -2.3067    8.5485   16.1079  H     
22   H        -2.5544    7.1316   12.7571  H     
23   H        -2.0840    5.6955   13.6877  H     
24   H        -4.9459    6.7659   13.4317  H     
25   H        -4.2794    5.5218   12.3758  H     
26   H        -6.5897    5.5717   14.7361  H     
27   H        -7.3165    3.6811   16.0286  H     
28   H        -3.5261    1.8876   15.5194  H     
29   H        -2.8371    3.7285   14.1598  H     
30   H        -7.6587    1.0758   18.3730  H     
31   H        -8.3069    1.4120   16.8513  H     
32   H        -0.4057    7.1024   13.2676  H     
33   H         1.7180    7.9645   12.5585  H     
34   H         1.5814   10.9378   15.4100  H     
35   H        -0.5251   10.1133   16.2462  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1   15 1
     3    2    3 1
     4    3    4 1
     5    4    5 1
     6    5    6 2
     7    5   10 1
     8    6    7 1
     9    7    8 2
    10    8    9 1
    11    8   11 1
    12    9   10 2
    13   11   12 am
    14   11   13 2
    15   11   14 2
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   19   20 2
    22    1   21 1
    23    3   22 1
    24    3   23 1
    25    4   24 1
    26    4   25 1
    27    6   26 1
    28    7   27 1
    29    9   28 1
    30   10   29 1
    31   12   30 1
    32   12   31 1
    33   16   32 1
    34   17   33 1
    35   19   34 1
    36   20   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2581
  Crash		| -1.4333
  Polar		| 2.8866
  FragIndex	| 1
  FragRMSD	| 1.196

@<TRIPOS>MOLECULE
BindingDB_50236140
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -6.0678    3.6397   15.4122  C     
2    C        -5.2708    2.5661   15.8584  C     
3    C        -3.8822    2.5871   15.6012  C     
4    C        -3.3048    3.6873   14.9291  C     
5    C        -4.1094    4.7733   14.5137  C     
6    C        -5.4934    4.7352   14.7429  C     
7    S        -5.9841    1.2370   16.7226  S     
8    N        -7.5851    1.4944   17.1161  N     
9    O        -5.9660   -0.0319   15.7810  O     
10   O        -5.1371    0.9333   18.0308  O     
11   C        -3.5786    5.8096   13.9313  C     
12   C        -3.1054    6.7713   13.4020  C     
13   H        -7.0733    3.6537   15.5543  H     
14   H        -3.2761    1.8163   15.9046  H     
15   H        -2.2921    3.6953   14.7600  H     
16   H        -6.1084    5.4972   14.4454  H     
17   H        -8.0778    0.8349   17.6083  H     
18   H        -7.9911    2.3469   16.9234  H     
19   H        -2.7329    7.5091   12.9961  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    7 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5   11 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 3
    13    1   13 1
    14    3   14 1
    15    4   15 1
    16    6   16 1
    17    8   17 1
    18    8   18 1
    19   12   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7946
  Crash		| -0.8191
  Polar		| 2.7810
  FragIndex	| 1
  FragRMSD	| 1.432

@<TRIPOS>MOLECULE
BindingDB_50345226
 42 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        -2.2615    7.9459   14.0722  N     
2    C        -1.6019    8.9098   14.6953  C     
3    O        -1.4988    8.9027   15.9207  O     
4    C        -1.1087   10.0757   13.9689  C     
5    C        -2.2561   11.1400   13.9309  C     
6    C        -1.8568   12.5572   13.4634  C     
7    C         0.2425   10.6271   14.5544  C     
8    C         1.2606   11.1582   13.5148  C     
9    C        -2.7547    6.7499   14.6837  C     
10   C        -3.8380    6.0477   13.8281  C     
11   C        -4.4099    4.8445   14.5025  C     
12   C        -6.2878    3.6717   15.5636  C     
13   C        -3.5880    3.7297   14.7893  C     
14   C        -4.1015    2.6062   15.4558  C     
15   C        -5.4548    2.5695   15.8552  C     
16   S        -6.0446    1.1879   16.7476  S     
17   N        -7.6795    1.1678   17.1370  N     
18   O        -5.8750   -0.0701   15.7911  O     
19   O        -5.1604    0.9240   18.0413  O     
20   C        -5.7675    4.7953   14.8934  C     
21   H        -2.4021    8.0465   13.1164  H     
22   H        -0.9186    9.7780   12.9315  H     
23   H        -3.0420   10.7845   13.2573  H     
24   H        -2.7063   11.2362   14.9242  H     
25   H        -1.1715   13.0038   14.1855  H     
26   H        -2.7547   13.1826   13.3933  H     
27   H        -1.3811   12.5059   12.4805  H     
28   H         0.0295   11.4402   15.2604  H     
29   H         0.7577    9.8344   15.1056  H     
30   H         1.6166   10.3427   12.8739  H     
31   H         2.1275   11.5905   14.0322  H     
32   H         0.8187   11.9360   12.8847  H     
33   H        -1.9050    6.0778   14.8351  H     
34   H        -3.1874    6.9802   15.6669  H     
35   H        -4.6260    6.7723   13.6083  H     
36   H        -3.4060    5.7458   12.8663  H     
37   H        -7.2751    3.6625   15.8452  H     
38   H        -2.6029    3.7321   14.5163  H     
39   H        -3.4817    1.8164   15.6565  H     
40   H        -8.1337    0.3085   17.2159  H     
41   H        -8.2018    1.9858   17.0681  H     
42   H        -6.3895    5.5823   14.7031  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    9 1
     3    2    3 2
     4    2    4 1
     5    4    5 1
     6    4    7 1
     7    5    6 1
     8    7    8 1
     9    9   10 1
    10   10   11 1
    11   11   13 2
    12   11   20 1
    13   12   15 1
    14   12   20 2
    15   13   14 1
    16   14   15 2
    17   15   16 1
    18   16   17 am
    19   16   18 2
    20   16   19 2
    21    1   21 1
    22    4   22 1
    23    5   23 1
    24    5   24 1
    25    6   25 1
    26    6   26 1
    27    6   27 1
    28    7   28 1
    29    7   29 1
    30    8   30 1
    31    8   31 1
    32    8   32 1
    33    9   33 1
    34    9   34 1
    35   10   35 1
    36   10   36 1
    37   12   37 1
    38   13   38 1
    39   14   39 1
    40   17   40 1
    41   17   41 1
    42   20   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1921
  Crash		| -1.2540
  Polar		| 2.6680
  FragIndex	| 1
  FragRMSD	| 1.120