@<TRIPOS>MOLECULE
BindingDB_13017
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.4390   46.1485   16.8171  C     
2    C        28.0287   45.5467   15.6142  C     
3    C        27.8455   44.1511   15.5485  C     
4    C        28.0480   43.3695   16.7018  C     
5    C        28.6659   45.3700   17.9714  C     
6    C        28.4426   43.9695   17.9247  C     
7    C        29.1316   46.0384   19.2149  C     
8    C        28.6240   43.1223   19.1352  C     
9    C        29.6399   45.0622   20.3027  C     
10   N        28.7302   43.9069   20.3876  N     
11   N        28.0484   44.0562   12.7014  N     
12   S        27.3175   43.4078   14.0638  S     
13   O        27.6257   41.8481   14.0270  O     
14   O        25.7500   43.6400   13.9685  O     
15   H        28.5783   47.1584   16.8390  H     
16   H        27.8714   46.1301   14.7904  H     
17   H        27.8965   42.3549   16.6666  H     
18   H        29.9452   46.7225   18.9762  H     
19   H        28.2993   46.6163   19.6130  H     
20   H        27.7650   42.4525   19.2510  H     
21   H        29.5174   42.5047   19.0093  H     
22   H        30.6534   44.7225   20.0726  H     
23   H        29.6639   45.5645   21.2706  H     
24   H        27.7974   44.2623   20.6134  H     
25   H        29.0279   43.2892   21.1413  H     
26   H        27.6439   43.9166   11.8311  H     
27   H        28.9049   44.5009   12.7646  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    3    4 1
     5    3   12 1
     6    4    6 2
     7    5    6 1
     8    5    7 1
     9    6    8 1
    10    7    9 1
    11    8   10 1
    12    9   10 1
    13   11   12 am
    14   12   13 2
    15   12   14 2
    16    1   15 1
    17    2   16 1
    18    4   17 1
    19    7   18 1
    20    7   19 1
    21    8   20 1
    22    8   21 1
    23    9   22 1
    24    9   23 1
    25   10   24 1
    26   10   25 1
    27   11   26 1
    28   11   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4762
  Crash		| -1.1990
  Polar		| 3.4018
  FragIndex	| 1
  FragRMSD	| 1.079

@<TRIPOS>MOLECULE
BindingDB_13018
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.4430   46.2143   16.8641  C     
2    C        28.0112   45.6242   15.6631  C     
3    C        27.8126   44.2313   15.5918  C     
4    C        28.0335   43.4410   16.7388  C     
5    C        28.6986   45.4296   18.0112  C     
6    C        28.4496   44.0280   17.9527  C     
7    C        29.1806   46.0726   19.2610  C     
8    C        28.6398   43.1665   19.1492  C     
9    C        29.6919   45.0804   20.3343  C     
10   N        28.7627   43.9361   20.4030  N     
11   S        27.2282   43.5204   14.1136  S     
12   O        27.3575   41.9331   14.1214  O     
13   O        25.6883   43.8638   13.9329  O     
14   C        28.2054   44.0527   12.6998  C     
15   H        28.5860   47.2238   16.8993  H     
16   H        27.8458   46.2177   14.8511  H     
17   H        27.8755   42.4246   16.6976  H     
18   H        29.9913   46.7592   19.0308  H     
19   H        28.3569   46.6463   19.6768  H     
20   H        27.7746   42.5049   19.2682  H     
21   H        29.5284   42.5457   19.0097  H     
22   H        30.6951   44.7282   20.0891  H     
23   H        29.7238   45.5693   21.3079  H     
24   H        27.8387   44.2936   20.6584  H     
25   H        29.0584   43.3029   21.1387  H     
26   H        28.1399   45.1366   12.5808  H     
27   H        27.8341   43.5649   11.7968  H     
28   H        29.2466   43.7648   12.8686  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    3    4 1
     5    3   11 1
     6    4    6 2
     7    5    6 1
     8    5    7 1
     9    6    8 1
    10    7    9 1
    11    8   10 1
    12    9   10 1
    13   11   12 2
    14   11   13 2
    15   11   14 1
    16    1   15 1
    17    2   16 1
    18    4   17 1
    19    7   18 1
    20    7   19 1
    21    8   20 1
    22    8   21 1
    23    9   22 1
    24    9   23 1
    25   10   24 1
    26   10   25 1
    27   14   26 1
    28   14   27 1
    29   14   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7084
  Crash		| -1.8490
  Polar		| 2.3804
  FragIndex	| 1
  FragRMSD	| 0.876

@<TRIPOS>MOLECULE
BindingDB_13023
 31 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1833   46.1301   16.6775  C     
2    C        27.7952   45.4677   15.4993  C     
3    C        27.7410   44.0605   15.4606  C     
4    C        27.9982   43.3269   16.6403  C     
5    C        28.4899   45.3971   17.8448  C     
6    C        28.3990   43.9789   17.8341  C     
7    C        28.9439   46.1274   19.0522  C     
8    C        28.6962   43.1739   19.0533  C     
9    C        28.7604   45.3048   20.3601  C     
10   N        29.3336   43.9471   20.1493  N     
11   S        27.2764   43.2581   13.9827  S     
12   O        27.7417   41.7398   14.0062  O     
13   O        25.6926   43.3627   13.8704  O     
14   N        27.9737   43.9014   12.5952  N     
15   C        29.4188   46.0419   21.5512  C     
16   O        28.8286   45.6651   22.7957  O     
17   H        28.2531   47.1590   16.6746  H     
18   H        27.5936   46.0246   14.6659  H     
19   H        27.9330   42.3050   16.6146  H     
20   H        30.0039   46.3621   18.9073  H     
21   H        28.3800   47.0606   19.1491  H     
22   H        27.7589   42.7425   19.4123  H     
23   H        29.3732   42.3557   18.7906  H     
24   H        27.6866   45.2039   20.5633  H     
25   H        29.2590   43.3873   20.9998  H     
26   H        30.3259   44.0543   19.9206  H     
27   H        27.7495   43.4817   11.7320  H     
28   H        28.7329   44.5242   12.6555  H     
29   H        30.4901   45.8215   21.5624  H     
30   H        29.2700   47.1210   21.4535  H     
31   H        29.0407   44.7153   22.9194  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    3    4 1
     5    3   11 1
     6    4    6 2
     7    5    6 1
     8    5    7 1
     9    6    8 1
    10    7    9 1
    11    8   10 1
    12    9   10 1
    13    9   15 1
    14   11   12 2
    15   11   13 2
    16   11   14 am
    17   15   16 1
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    7   20 1
    22    7   21 1
    23    8   22 1
    24    8   23 1
    25    9   24 1
    26   10   25 1
    27   10   26 1
    28   14   27 1
    29   14   28 1
    30   15   29 1
    31   15   30 1
    32   16   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6201
  Crash		| -1.5722
  Polar		| 4.7692
  FragIndex	| 1
  FragRMSD	| 1.065

@<TRIPOS>MOLECULE
BindingDB_13029
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.3043   46.1672   16.7232  C     
2    C        27.9516   45.5371   15.5176  C     
3    C        27.8346   44.1359   15.4498  C     
4    C        28.0952   43.3689   16.6104  C     
5    C        28.5426   45.4081   17.8904  C     
6    C        28.4674   43.9907   17.8210  C     
7    C        28.9130   46.1044   19.1515  C     
8    C        28.7414   43.1503   19.0279  C     
9    C        28.7581   45.2105   20.4161  C     
10   N        29.3669   43.8876   20.1509  N     
11   S        27.2963   43.3724   13.9790  S     
12   O        27.6364   41.8221   14.0083  O     
13   O        25.7160   43.5631   13.9452  O     
14   C        29.4139   45.8483   21.6678  C     
15   N        27.9951   43.9956   12.5815  N     
16   F        28.8458   47.0647   21.9774  F     
17   C        27.4935   43.6921   11.2849  C     
18   H        28.3732   47.1896   16.7559  H     
19   H        27.7600   46.1165   14.6963  H     
20   H        28.0064   42.3513   16.5769  H     
21   H        29.9457   46.4335   19.0512  H     
22   H        28.2873   46.9864   19.2711  H     
23   H        27.8045   42.7058   19.3714  H     
24   H        29.4219   42.3401   18.7590  H     
25   H        27.6928   45.0731   20.6317  H     
26   H        29.3003   43.3102   20.9921  H     
27   H        30.3551   44.0339   19.9316  H     
28   H        29.2917   45.1911   22.5289  H     
29   H        30.4850   45.9957   21.4906  H     
30   H        28.7341   44.6222   12.6492  H     
31   H        27.2930   42.6258   11.1799  H     
32   H        28.2404   43.9778   10.5474  H     
33   H        26.5742   44.2418   11.0796  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    3    4 1
     5    3   11 1
     6    4    6 2
     7    5    6 1
     8    5    7 1
     9    6    8 1
    10    7    9 1
    11    8   10 1
    12    9   10 1
    13    9   14 1
    14   11   12 2
    15   11   13 2
    16   11   15 1
    17   14   16 1
    18   15   17 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    7   21 1
    23    7   22 1
    24    8   23 1
    25    8   24 1
    26    9   25 1
    27   10   26 1
    28   10   27 1
    29   14   28 1
    30   14   29 1
    31   15   30 1
    32   17   31 1
    33   17   32 1
    34   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8622
  Crash		| -2.2217
  Polar		| 3.5196
  FragIndex	| 1
  FragRMSD	| 1.057

@<TRIPOS>MOLECULE
BindingDB_50061313
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        27.3190   43.4574   14.0140  S     
2    C        27.8587   44.1785   15.5109  C     
3    C        28.0420   43.3928   16.6700  C     
4    O        27.6852   41.9123   14.0057  O     
5    O        25.7374   43.6130   13.9643  O     
6    C        28.4108   43.9814   17.9015  C     
7    N        27.9913   44.1252   12.6217  N     
8    N        28.6715   43.8918   20.3756  N     
9    C        28.6416   45.3808   17.9651  C     
10   C        28.0485   45.5725   15.5949  C     
11   C        28.4344   46.1669   16.8102  C     
12   C        28.5735   43.1264   19.1101  C     
13   C        29.5763   45.0526   20.3133  C     
14   C        29.0804   46.0402   19.2278  C     
15   C        27.5524   43.7150   11.3313  C     
16   H        27.8902   42.3833   16.6299  H     
17   H        28.3895   45.0072   12.6967  H     
18   H        27.7377   44.2338   20.6177  H     
19   H        28.9824   43.2689   21.1193  H     
20   H        27.9108   46.1679   14.7750  H     
21   H        28.5826   47.1789   16.8442  H     
22   H        27.7119   42.4619   19.2093  H     
23   H        29.4661   42.5067   18.9936  H     
24   H        29.5940   45.5467   21.2888  H     
25   H        30.5933   44.7175   20.0854  H     
26   H        29.8950   46.7360   19.0181  H     
27   H        28.2384   46.6117   19.6213  H     
28   H        27.5452   42.6287   11.2515  H     
29   H        28.2278   44.1163   10.5754  H     
30   H        26.5462   44.0852   11.1330  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 2
     3    1    5 2
     4    1    7 1
     5    2    3 1
     6    2   10 2
     7    3    6 2
     8    6    9 1
     9    6   12 1
    10    7   15 1
    11    8   12 1
    12    8   13 1
    13    9   11 2
    14    9   14 1
    15   10   11 1
    16   13   14 1
    17    3   16 1
    18    7   17 1
    19    8   18 1
    20    8   19 1
    21   10   20 1
    22   11   21 1
    23   12   22 1
    24   12   23 1
    25   13   24 1
    26   13   25 1
    27   14   26 1
    28   14   27 1
    29   15   28 1
    30   15   29 1
    31   15   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0118
  Crash		| -1.9710
  Polar		| 2.4112
  FragIndex	| 1
  FragRMSD	| 1.085

@<TRIPOS>MOLECULE
BindingDB_50151331
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        27.3670   43.6901   13.9269  S     
2    C        27.8085   44.3623   15.4861  C     
3    N        27.9482   44.6251   12.6426  N     
4    C        28.4448   44.0899   17.8551  C     
5    N        29.3523   43.8802   20.1782  N     
6    C        28.5110   45.5049   17.9973  C     
7    O        27.9623   42.2160   13.8485  O     
8    O        25.7801   43.6262   13.8646  O     
9    C        28.0756   43.5355   16.6063  C     
10   C        28.7269   43.2004   19.0169  C     
11   C        28.9235   46.1372   19.2783  C     
12   C        27.8713   45.7595   15.6500  C     
13   C        28.2383   46.3273   16.8846  C     
14   C        28.7624   45.1994   20.5058  C     
15   C        27.9933   44.2056   11.2716  C     
16   F        28.8485   46.9783   22.1388  F     
17   C        29.4146   45.7820   21.7787  C     
18   C        26.7901   43.3352   10.8418  C     
19   C        28.1014   45.4392   10.3407  C     
20   H        28.4914   45.3994   12.8795  H     
21   H        29.2757   43.2654   20.9924  H     
22   H        30.3445   44.0163   19.9797  H     
23   H        28.0221   42.5211   16.5050  H     
24   H        27.7934   42.7378   19.3439  H     
25   H        29.4051   42.4010   18.7103  H     
26   H        29.9704   46.4296   19.1739  H     
27   H        28.3368   47.0404   19.4567  H     
28   H        27.6572   46.3817   14.8732  H     
29   H        28.2938   47.3463   16.9690  H     
30   H        27.6936   45.0539   20.7127  H     
31   H        28.9046   43.6138   11.1452  H     
32   H        29.2958   45.0905   22.6089  H     
33   H        30.4796   45.9345   21.6033  H     
34   H        26.7792   42.4245   11.4290  H     
35   H        26.8667   43.0604    9.7803  H     
36   H        25.8564   43.8705   10.9804  H     
37   H        27.2110   46.0702   10.4150  H     
38   H        28.2117   45.1173    9.3038  H     
39   H        28.9732   46.0337   10.6055  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    7 2
     4    1    8 2
     5    2    9 1
     6    2   12 2
     7    3   15 1
     8    4    6 1
     9    4    9 2
    10    4   10 1
    11    5   10 1
    12    5   14 1
    13    6   11 1
    14    6   13 2
    15   11   14 1
    16   12   13 1
    17   14   17 1
    18   15   18 1
    19   15   19 1
    20   16   17 1
    21    3   20 1
    22    5   21 1
    23    5   22 1
    24    9   23 1
    25   10   24 1
    26   10   25 1
    27   11   26 1
    28   11   27 1
    29   12   28 1
    30   13   29 1
    31   14   30 1
    32   15   31 1
    33   17   32 1
    34   17   33 1
    35   18   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   19   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2136
  Crash		| -6.4876
  Polar		| 2.6503
  FragIndex	| 1
  FragRMSD	| 1.069

@<TRIPOS>MOLECULE
BindingDB_50163105
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        27.2088   43.3097   13.9376  S     
2    C        27.6470   44.1223   15.4176  C     
3    C        28.2481   44.0072   17.7951  C     
4    N        29.2460   43.8778   20.0744  N     
5    C        28.4757   45.4084   17.8080  C     
6    C        27.7979   43.3848   16.6101  C     
7    O        27.5667   41.7623   13.9964  O     
8    O        25.6270   43.4266   13.8470  O     
9    N        27.8958   43.9530   12.5396  N     
10   C        28.4980   43.1782   19.0045  C     
11   C        28.9483   46.1031   19.0353  C     
12   C        27.8868   45.5092   15.4303  C     
13   C        28.3021   46.1481   16.6146  C     
14   C        28.7664   45.2562   20.3324  C     
15   F        29.0699   47.1219   21.8418  F     
16   C        29.5183   45.8559   21.5428  C     
17   C        27.3257   43.7301   11.2525  C     
18   C        27.8902   44.7461   10.2372  C     
19   H        29.1804   43.3240   20.9331  H     
20   H        30.2314   43.9293   19.8007  H     
21   H        27.6018   42.3797   16.6123  H     
22   H        28.8431   44.1596   12.5683  H     
23   H        27.5423   42.8300   19.4025  H     
24   H        29.0896   42.3039   18.7265  H     
25   H        30.0047   46.3489   18.8952  H     
26   H        28.3977   47.0384   19.1564  H     
27   H        27.7679   46.0658   14.5800  H     
28   H        28.4930   47.1514   16.5964  H     
29   H        27.7025   45.2140   20.5867  H     
30   H        29.3643   45.2229   22.4199  H     
31   H        30.5880   45.9057   21.3279  H     
32   H        27.5717   42.7201   10.9211  H     
33   H        26.2382   43.8329   11.2848  H     
34   H        27.7037   45.7695   10.5716  H     
35   H        27.4118   44.6105    9.2659  H     
36   H        28.9642   44.6066   10.1158  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    1    8 2
     4    1    9 1
     5    2    6 1
     6    2   12 2
     7    3    5 1
     8    3    6 2
     9    3   10 1
    10    4   10 1
    11    4   14 1
    12    5   11 1
    13    5   13 2
    14    9   17 1
    15   11   14 1
    16   12   13 1
    17   14   16 1
    18   15   16 1
    19   17   18 1
    20    4   19 1
    21    4   20 1
    22    6   21 1
    23    9   22 1
    24   10   23 1
    25   10   24 1
    26   11   25 1
    27   11   26 1
    28   12   27 1
    29   13   28 1
    30   14   29 1
    31   16   30 1
    32   16   31 1
    33   17   32 1
    34   17   33 1
    35   18   34 1
    36   18   35 1
    37   18   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3284
  Crash		| -2.3234
  Polar		| 3.5451
  FragIndex	| 1
  FragRMSD	| 1.078

@<TRIPOS>MOLECULE
BindingDB_50174122
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8482   45.5187   15.4946  C     
2    C        27.7160   44.1184   15.4593  C     
3    C        27.9360   43.3722   16.6374  C     
4    C        28.2133   46.1664   16.6847  C     
5    C        28.4496   45.4228   17.8613  C     
6    C        28.3312   44.0100   17.8354  C     
7    C        28.5959   43.1965   19.0554  C     
8    N        29.2621   43.9467   20.1505  N     
9    C        28.7014   45.3002   20.3912  C     
10   C        28.8726   46.1393   19.0885  C     
11   C        29.3735   45.9848   21.6139  C     
12   F        28.8377   47.2307   21.8569  F     
13   F        29.1758   45.2377   22.7506  F     
14   F        30.7233   46.1350   21.4054  F     
15   S        27.2478   43.3284   13.9815  S     
16   N        27.9734   43.9643   12.6114  N     
17   O        27.6612   41.7958   14.0124  O     
18   O        25.6638   43.4475   13.8571  O     
19   H        27.6946   46.0809   14.6489  H     
20   H        27.8362   42.3544   16.6149  H     
21   H        28.3044   47.1848   16.6893  H     
22   H        27.6524   42.7869   19.4250  H     
23   H        29.2521   42.3598   18.8023  H     
24   H        29.2068   43.3837   21.0063  H     
25   H        30.2523   44.0517   19.9082  H     
26   H        27.6346   45.2015   20.6174  H     
27   H        29.9239   46.4177   18.9462  H     
28   H        28.2916   47.0598   19.1876  H     
29   H        27.7320   43.5935   11.7408  H     
30   H        28.8081   44.4658   12.6937  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   15 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13    9   11 1
    14   11   12 1
    15   11   13 1
    16   11   14 1
    17   15   16 am
    18   15   17 2
    19   15   18 2
    20    1   19 1
    21    3   20 1
    22    4   21 1
    23    7   22 1
    24    7   23 1
    25    8   24 1
    26    8   25 1
    27    9   26 1
    28   10   27 1
    29   10   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1559
  Crash		| -2.1078
  Polar		| 3.5667
  FragIndex	| 1
  FragRMSD	| 1.057

@<TRIPOS>MOLECULE
BindingDB_50186677
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.5808   45.7803   16.0689  C     
2    C        27.5589   44.3703   15.9257  C     
3    C        27.9746   43.5523   17.0031  C     
4    C        28.0822   46.3558   17.2395  C     
5    C        28.5583   45.5548   18.2969  C     
6    C        28.4799   44.1399   18.1849  C     
7    C        28.9079   43.2608   19.3041  C     
8    N        29.7142   43.9138   20.3503  N     
9    C        29.3689   45.3112   20.7292  C     
10   C        29.2136   46.2206   19.4632  C     
11   C        28.1700   45.3487   21.7262  C     
12   S        26.9793   43.6985   14.4148  S     
13   N        27.5967   42.1508   14.1118  N     
14   O        25.3776   43.6524   14.4672  O     
15   O        27.4613   44.6191   13.2161  O     
16   F        28.0328   46.6147   22.2680  F     
17   F        26.9712   44.9922   21.1416  F     
18   H        27.2412   46.3918   15.3192  H     
19   H        27.9237   42.5385   16.8962  H     
20   H        28.1090   47.3719   17.3267  H     
21   H        28.0135   42.8237   19.7529  H     
22   H        29.5130   42.4365   18.9049  H     
23   H        29.6749   43.3144   21.1762  H     
24   H        30.6869   43.9006   20.0394  H     
25   H        30.2424   45.6816   21.2906  H     
26   H        30.2186   46.5046   19.1286  H     
27   H        28.6680   47.1310   19.7420  H     
28   H        28.3501   44.6549   22.5670  H     
29   H        27.4668   41.7347   13.2307  H     
30   H        28.0857   41.6488   14.8012  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13    9   11 1
    14   11   16 1
    15   11   17 1
    16   12   13 am
    17   12   14 2
    18   12   15 2
    19    1   18 1
    20    3   19 1
    21    4   20 1
    22    7   21 1
    23    7   22 1
    24    8   23 1
    25    8   24 1
    26    9   25 1
    27   10   26 1
    28   10   27 1
    29   11   28 1
    30   13   29 1
    31   13   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0552
  Crash		| -2.0127
  Polar		| 3.5011
  FragIndex	| 1
  FragRMSD	| 0.222

@<TRIPOS>MOLECULE
BindingDB_50240933
 37 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        27.1985   43.3158   13.9141  S     
2    C        27.6203   44.1293   15.3903  C     
3    C        28.2055   44.0091   17.7717  C     
4    N        29.2059   43.8832   20.0555  N     
5    C        28.3845   45.4175   17.8013  C     
6    C        27.7890   43.3841   16.5749  C     
7    O        27.5306   41.7616   13.9742  O     
8    O        25.6195   43.4549   13.8101  O     
9    N        27.9033   43.9570   12.5212  N     
10   C        28.4663   43.1791   18.9802  C     
11   C        28.8311   46.1155   19.0327  C     
12   C        27.8153   45.5259   15.4207  C     
13   C        28.1990   46.1626   16.6136  C     
14   C        28.7022   45.2516   20.3254  C     
15   O        30.6325   46.5186   21.2220  O     
16   C        27.3369   43.7760   11.2283  C     
17   C        29.4147   45.8639   21.5587  C     
18   C        27.8812   44.8360   10.2488  C     
19   H        29.1428   43.3128   20.9028  H     
20   H        30.1881   43.9456   19.7840  H     
21   H        27.6390   42.3718   16.5675  H     
22   H        28.8548   44.1479   12.5540  H     
23   H        27.5056   42.8245   19.3649  H     
24   H        29.0617   42.3019   18.7052  H     
25   H        29.8708   46.3988   18.8664  H     
26   H        28.2495   47.0281   19.1644  H     
27   H        27.6963   46.0837   14.5706  H     
28   H        28.3736   47.1697   16.6039  H     
29   H        27.6422   45.1616   20.5887  H     
30   H        31.1474   45.8702   20.7014  H     
31   H        27.5865   42.7782   10.8632  H     
32   H        26.2502   43.8639   11.2616  H     
33   H        28.7666   46.6009   22.0372  H     
34   H        29.6222   45.0811   22.2908  H     
35   H        27.6969   45.8425   10.6374  H     
36   H        27.3816   44.7385    9.2832  H     
37   H        28.9544   44.7017   10.1062  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    1    8 2
     4    1    9 1
     5    2    6 1
     6    2   12 2
     7    3    5 1
     8    3    6 2
     9    3   10 1
    10    4   10 1
    11    4   14 1
    12    5   11 1
    13    5   13 2
    14    9   16 1
    15   11   14 1
    16   12   13 1
    17   14   17 1
    18   15   17 1
    19   16   18 1
    20    4   19 1
    21    4   20 1
    22    6   21 1
    23    9   22 1
    24   10   23 1
    25   10   24 1
    26   11   25 1
    27   11   26 1
    28   12   27 1
    29   13   28 1
    30   14   29 1
    31   15   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   17   34 1
    36   18   35 1
    37   18   36 1
    38   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4164
  Crash		| -3.0331
  Polar		| 3.5162
  FragIndex	| 1
  FragRMSD	| 1.086