68_RPIA_II260830000115580722610a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.9140   13.9060   -8.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5940   13.5940   -9.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8420   13.0180  -12.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3620   13.9960  -11.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6930   12.3270  -11.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7470   14.2830   -9.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0730   12.6130  -10.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   12.8380  -13.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5120   13.8260  -13.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830   13.7030   -8.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6670   14.7750   -9.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   13.6530   -6.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   13.6320   -5.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   13.6410   -6.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   13.6080   -4.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   13.6030   -5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   13.5990   -4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   13.5640   -5.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   13.5970   -2.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   13.6130   -3.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   13.6320   -2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   13.4490   -6.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   13.7070   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   13.6470   -3.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   14.8490   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   12.5270   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   14.4190   -2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   12.9950   -2.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   11.3440   -3.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  3  1  0
  6  4  1  0
  6  2  2  0
  7  5  2  0
  7  2  1  0
  8  3  1  0
  9  8  1  0
 10  1  1  0
 10 11  1  6
 12 10  1  0
 13 12  2  0
 14 12  1  0
 15 13  1  0
 16 14  2  0
 17 15  2  0
 17 16  1  0
 18 16  1  0
 19 17  1  0
 20 18  2  0
 21 20  1  0
 21 19  2  0
 22 18  1  0
 23 21  1  0
 24 20  1  0
 25 24  1  0
 26 24  1  0
 27 25  1  0
 28 27  1  0
 28 26  1  0
 29 26  2  0
M  END
>  <design_id>  (1) 
68_RPIA_II260830000115580722610a

>  <vina_kcal_mol>  (1) 
-8.9

>  <smiles>  (1) 
COc1ccc(CC(C)c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1

>  <mw>  (1) 
388.51

>  <clogp>  (1) 
5.34

>  <tpsa>  (1) 
41.57

>  <hbd>  (1) 
1

>  <hba>  (1) 
2

>  <rotatable_bonds>  (1) 
5

>  <heavy_atoms>  (1) 
29

>  <qed>  (1) 
0.641

>  <ligand_efficiency>  (1) 
0.419

>  <fsp3>  (1) 
0.32

>  <rings>  (1) 
4

>  <aromatic_rings>  (1) 
3

>  <lipinski_violations>  (1) 
1

>  <cation_pi_lys183_A>  (1) 
5.57

>  <cation_pi_lys276_A>  (1) 
6.47

>  <cation_pi_lys173_A>  (1) 
12.42

>  <murcko_scaffold>  (1) 
O=C1NCCN1c1ccc2ccc(CCc3ccccc3)cc2c1

>  <contact_residues>  (1) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580724122a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.0860   13.6610   -9.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0810   12.7120  -10.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   12.2930  -10.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   13.5200  -10.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4280   14.4200   -9.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130   14.8640   -9.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040   14.0690   -8.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   13.8180   -7.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   13.4850   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   13.4250   -3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   13.5690   -3.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   13.5270   -4.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   13.5850   -5.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   13.5520   -4.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   13.6310   -5.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   13.7050   -6.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   13.7930   -6.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   13.5030   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   13.5230   -6.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   13.7020   -3.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   14.9230   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   12.6310   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   14.5860   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   13.1530   -2.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   11.4460   -3.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950   13.1620  -11.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1130   13.6880  -12.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8920   14.7420  -12.9070 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6330   13.0590  -13.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  1  1  0
  1  7  1  6
  8  7  1  0
 10  9  2  0
 11  9  1  0
 12 10  1  0
 13 11  2  0
 14 12  2  0
 15 13  1  0
 15 12  1  0
 16 14  1  0
 16  8  2  0
 17 15  2  0
 17  8  1  0
 18  9  1  0
 19 13  1  0
 20 11  1  0
 21 20  1  0
 22 20  1  0
 23 21  1  0
 24 23  1  0
 24 22  1  0
 25 22  2  0
  4 26  1  1
 27 26  1  0
 28 27  1  0
 29 27  2  0
M  CHG  2   7   1  29   1
M  END
>  <design_id>  (2) 
68_RPIA_II260830000115580724122a

>  <vina_kcal_mol>  (2) 
-8.4

>  <smiles>  (2) 
Cc1cc2ccc([NH2+]C3CCC(CC(N)=[NH2+])CC3)cc2c(C)c1N1CCNC1=O

>  <mw>  (2) 
395.55

>  <clogp>  (2) 
1.25

>  <tpsa>  (2) 
100.56

>  <hbd>  (2) 
4

>  <hba>  (2) 
1

>  <rotatable_bonds>  (2) 
5

>  <heavy_atoms>  (2) 
29

>  <qed>  (2) 
0.348

>  <ligand_efficiency>  (2) 
0.395

>  <fsp3>  (2) 
0.478

>  <rings>  (2) 
4

>  <aromatic_rings>  (2) 
2

>  <lipinski_violations>  (2) 
0

>  <cation_pi_lys183_A>  (2) 
5.36

>  <cation_pi_lys276_A>  (2) 
6.43

>  <cation_pi_lys173_A>  (2) 
12.42

>  <murcko_scaffold>  (2) 
O=C1NCCN1c1ccc2ccc([NH2+]C3CCCCC3)cc2c1

>  <contact_residues>  (2) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580727374a
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -6.0660   13.6600   -8.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7460   14.9590   -9.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   13.6280   -7.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   13.6430   -2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360   13.6600   -3.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   13.5410   -3.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   13.6340   -4.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   13.4610   -5.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   13.7020   -4.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   13.5510   -5.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   13.7000   -6.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   13.5630   -6.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   13.7530   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   13.2580   -6.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   13.5250   -3.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   14.7550   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   12.4480   -2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   14.2710   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   12.9290   -2.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   11.2830   -2.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680   13.2950   -8.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4290   14.2360   -9.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0570   13.9950  -10.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0250   12.7290  -11.4340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1800   12.9400  -12.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4460   12.3080  -11.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  3  1  1  0
  5  4  2  0
  6  4  1  0
  7  5  1  0
  8  6  2  0
  9  7  2  0
 10  8  1  0
 10  7  1  0
 11  3  2  0
 11  9  1  0
 12  3  1  0
 12 10  2  0
 13  4  1  0
 14  8  1  0
 15  6  1  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 18  1  0
 19 17  1  0
 20 17  2  0
 21  1  1  0
 22 21  1  0
 23 22  2  3
 24 23  1  0
 24 25  1  6
 26 24  1  0
M  END
>  <design_id>  (3) 
68_RPIA_II260830000115580727374a

>  <vina_kcal_mol>  (3) 
-8.3

>  <smiles>  (3) 
Cc1cc2ccc(C(C)CC=CC(C)C)cc2c(C)c1N1CCNC1=O

>  <mw>  (3) 
350.51

>  <clogp>  (3) 
5.69

>  <tpsa>  (3) 
32.34

>  <hbd>  (3) 
1

>  <hba>  (3) 
1

>  <rotatable_bonds>  (3) 
5

>  <heavy_atoms>  (3) 
26

>  <qed>  (3) 
0.69

>  <ligand_efficiency>  (3) 
0.436

>  <fsp3>  (3) 
0.435

>  <rings>  (3) 
3

>  <aromatic_rings>  (3) 
2

>  <lipinski_violations>  (3) 
1

>  <cation_pi_lys183_A>  (3) 
5.38

>  <cation_pi_lys276_A>  (3) 
6.55

>  <cation_pi_lys173_A>  (3) 
12.47

>  <murcko_scaffold>  (3) 
O=C1NCCN1c1ccc2ccccc2c1

>  <contact_residues>  (3) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580792556a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.6320   12.9280   -8.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1960   13.4430   -8.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220   13.4380   -7.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   13.4990   -2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   13.4110   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   13.5030   -3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   13.3970   -4.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   13.4230   -5.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870   13.3800   -4.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   13.4250   -5.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390   13.4010   -5.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   13.4610   -6.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   13.6270   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   13.3080   -6.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   13.6280   -3.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   14.8870   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   12.5670   -2.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   14.5340   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   13.1190   -2.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   11.3680   -3.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8270   12.3290   -9.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   13.3040  -11.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9000   12.9040  -12.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6110   13.0720  -13.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1120   12.3010  -11.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5200   12.6480  -14.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130   11.8800  -12.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7460   12.0890  -14.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5830   11.5420  -15.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  4  1  0
  7  5  1  0
  8  6  2  0
  9  7  2  0
 10  8  1  0
 10  7  1  0
 11  3  2  0
 11  9  1  0
 12  3  1  0
 12 10  2  0
 13  4  1  0
 14  8  1  0
 15  6  1  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 18  1  0
 19 17  1  0
 20 17  2  0
 21  1  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 25 23  1  0
 26 24  1  0
 27 25  2  0
 28 27  1  0
 28 26  2  0
 29 28  1  0
M  CHG  1  21   1
M  END
>  <design_id>  (4) 
68_RPIA_II260830000115580792556a

>  <vina_kcal_mol>  (4) 
-8.3

>  <smiles>  (4) 
Cc1cc2ccc(CC[NH2+]Cc3ccc(N)cc3)cc2c(C)c1N1CCNC1=O

>  <mw>  (4) 
389.52

>  <clogp>  (4) 
2.87

>  <tpsa>  (4) 
74.97

>  <hbd>  (4) 
3

>  <hba>  (4) 
2

>  <rotatable_bonds>  (4) 
6

>  <heavy_atoms>  (4) 
29

>  <qed>  (4) 
0.448

>  <ligand_efficiency>  (4) 
0.391

>  <fsp3>  (4) 
0.292

>  <rings>  (4) 
4

>  <aromatic_rings>  (4) 
3

>  <lipinski_violations>  (4) 
0

>  <cation_pi_lys183_A>  (4) 
5.43

>  <cation_pi_lys276_A>  (4) 
6.77

>  <cation_pi_lys173_A>  (4) 
12.27

>  <murcko_scaffold>  (4) 
O=C1NCCN1c1ccc2ccc(CC[NH2+]Cc3ccccc3)cc2c1

>  <contact_residues>  (4) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580720018a
     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.4460   13.3530   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   13.4540   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   13.5070   -3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   13.6640   -4.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   13.7510   -5.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   13.9250   -6.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   14.0250   -7.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   13.9190   -7.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   13.7390   -5.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   13.6260   -5.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   13.6020   -6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   13.5050   -3.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   13.4920   -3.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   14.7150   -3.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   12.3840   -3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   14.2470   -2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   12.8570   -2.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   11.2030   -3.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   14.2260   -8.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   13.5750   -9.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1760   14.4880   -9.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   12.9450  -10.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   13.7650  -10.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880   12.8950  -10.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640   13.9060  -10.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0770   12.1870  -11.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0720   13.1380  -11.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140   12.2830  -12.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2970   11.1200  -12.9920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  9  4  1  0
 10  9  1  0
 11 10  1  0
 12 10  2  0
 12  2  1  0
 13 12  1  0
 14 13  1  0
 15 13  1  0
 16 14  1  0
 17 16  1  0
 17 15  1  0
 18 15  2  0
 19  7  1  0
 20 19  1  6
 21 20  1  0
 22 20  1  0
 23 21  1  0
 24 23  2  0
 24 22  1  0
 25 23  1  0
 26 24  1  0
 27 25  2  0
 28 27  1  0
 28 26  2  0
 29 26  1  0
M  END
>  <design_id>  (5) 
68_RPIA_II260830000115580720018a

>  <vina_kcal_mol>  (5) 
-8.2

>  <smiles>  (5) 
Cc1cc2ccc(CC3Cc4ccnc(Cl)c4C3)cc2c(C)c1N1CCNC1=O

>  <mw>  (5) 
405.93

>  <clogp>  (5) 
4.99

>  <tpsa>  (5) 
45.23

>  <hbd>  (5) 
1

>  <hba>  (5) 
2

>  <rotatable_bonds>  (5) 
3

>  <heavy_atoms>  (5) 
29

>  <qed>  (5) 
0.624

>  <ligand_efficiency>  (5) 
0.386

>  <fsp3>  (5) 
0.333

>  <rings>  (5) 
5

>  <aromatic_rings>  (5) 
3

>  <lipinski_violations>  (5) 
0

>  <cation_pi_lys183_A>  (5) 
5.29

>  <cation_pi_lys276_A>  (5) 
6.28

>  <cation_pi_lys173_A>  (5) 
12.51

>  <murcko_scaffold>  (5) 
O=C1NCCN1c1ccc2ccc(CC3Cc4ccncc4C3)cc2c1

>  <contact_residues>  (5) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580730755a
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -5.9220   13.6660   -6.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350   13.7310   -5.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   13.7510   -4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   13.6990   -3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   13.7420   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   13.7390   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   13.8730   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   13.6310   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   13.5330   -4.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   13.3230   -6.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   13.6120   -5.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   13.6070   -6.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   13.6400   -7.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010   13.5330  -10.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   13.3420  -10.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560   13.8170   -9.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600   13.4040   -8.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8160   13.8560   -8.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5560   14.0090   -9.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340   13.4900  -11.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880   14.0950  -12.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   13.6300   -3.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   14.8430   -2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   12.5100   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   14.3700   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   12.9710   -2.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   11.3290   -2.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  6  1  0
  9  8  2  0
 10  9  1  0
 11  9  1  0
 11  4  1  0
 12  1  1  0
 12 11  2  0
 13  1  1  0
 15 14  2  0
 16 14  1  0
 17 15  1  0
 17 13  1  0
 18 16  1  0
 18 13  2  0
 19 16  2  0
 20 14  1  0
 21 20  1  0
 22  8  1  0
 23 22  1  0
 24 22  1  0
 25 23  1  0
 26 25  1  0
 26 24  1  0
 27 24  2  0
M  END
>  <design_id>  (6) 
68_RPIA_II260830000115580730755a

>  <vina_kcal_mol>  (6) 
-8.2

>  <smiles>  (6) 
COc1c[nH]c(-c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1=O

>  <mw>  (6) 
363.42

>  <clogp>  (6) 
3.35

>  <tpsa>  (6) 
74.43

>  <hbd>  (6) 
2

>  <hba>  (6) 
3

>  <rotatable_bonds>  (6) 
3

>  <heavy_atoms>  (6) 
27

>  <qed>  (6) 
0.749

>  <ligand_efficiency>  (6) 
0.415

>  <fsp3>  (6) 
0.238

>  <rings>  (6) 
4

>  <aromatic_rings>  (6) 
3

>  <lipinski_violations>  (6) 
0

>  <cation_pi_lys183_A>  (6) 
5.69

>  <cation_pi_lys276_A>  (6) 
4.95

>  <cation_pi_lys173_A>  (6) 
12.46

>  <murcko_scaffold>  (6) 
O=C1NCCN1c1ccc2ccc(-c3cc(=O)cc[nH]3)cc2c1

>  <contact_residues>  (6) 
LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II2608300001155807109085a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.3930   13.7770   -5.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   13.6060   -4.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   13.4300   -3.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   13.4400   -4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   13.5780   -5.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   13.7490   -6.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160   13.9670   -6.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520   14.0970   -9.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1270   14.5410   -8.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1980   13.3630  -10.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9620   14.3300   -7.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0280   13.0900   -9.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   14.8370   -6.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8860   13.6150   -8.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120   14.6570   -5.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240   13.4590   -7.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5180   14.4640  -10.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400   12.2010  -10.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700   12.9510  -11.8940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6460   13.7090  -12.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1470   11.9950  -12.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690   13.3390  -14.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1100   12.1100  -13.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8510   11.1890  -11.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   13.2090   -3.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   12.7480   -4.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   12.1280   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   13.0170   -2.7570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   10.9190   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  6  1  1  0
  7  1  1  0
  9  8  2  0
 10  8  1  0
 11  9  1  0
 12 10  2  0
 13 11  2  0
 14 12  1  0
 14 11  1  0
 15 13  1  0
 15  7  2  0
 16 14  2  0
 16  7  1  0
 17  8  1  0
 18 12  1  0
 19 10  1  0
 20 19  1  0
 21 19  1  0
 22 20  1  0
 23 22  1  0
 23 21  1  0
 24 21  2  0
 25  4  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 27  2  0
M  END
>  <design_id>  (7) 
68_RPIA_II2608300001155807109085a

>  <vina_kcal_mol>  (7) 
-8.1

>  <smiles>  (7) 
Cc1cc2ccc(-c3ccc(NCC(N)=O)nc3)cc2c(C)c1N1CCNC1=O

>  <mw>  (7) 
389.46

>  <clogp>  (7) 
2.95

>  <tpsa>  (7) 
100.35

>  <hbd>  (7) 
3

>  <hba>  (7) 
4

>  <rotatable_bonds>  (7) 
5

>  <heavy_atoms>  (7) 
29

>  <qed>  (7) 
0.624

>  <ligand_efficiency>  (7) 
0.381

>  <fsp3>  (7) 
0.227

>  <rings>  (7) 
4

>  <aromatic_rings>  (7) 
3

>  <lipinski_violations>  (7) 
0

>  <cation_pi_lys183_A>  (7) 
5.61

>  <cation_pi_lys276_A>  (7) 
6.74

>  <cation_pi_lys173_A>  (7) 
12.47

>  <murcko_scaffold>  (7) 
O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1

>  <contact_residues>  (7) 
THR180; LYS183; ILE184; GLY187; TYR188; ASN272; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580715263a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.6910   13.5800   -8.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   13.6680   -7.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   13.7040   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   13.7450   -3.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   13.5420   -3.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   13.6910   -4.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   13.4340   -5.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940   13.7680   -4.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920   13.5550   -5.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   13.7390   -6.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   13.5440   -6.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   13.8490   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   13.1660   -6.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   13.4980   -3.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   14.6880   -3.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   12.3550   -3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   14.1750   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   12.7780   -2.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   11.1840   -3.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010   13.3390   -8.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   14.4160   -9.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5030   15.2640  -10.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820   13.7850  -10.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8870   12.4420  -10.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8850   14.5580  -11.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6700   11.8860  -11.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6680   13.9960  -12.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0630   12.6620  -12.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2000   15.0530  -14.3910 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  3  1  0
  6  4  1  0
  7  5  2  0
  8  6  2  0
  9  7  1  0
  9  6  1  0
 10  8  1  0
 10  2  2  0
 11  9  2  0
 11  2  1  0
 12  3  1  0
 13  7  1  0
 14  5  1  0
 15 14  1  0
 16 14  1  0
 17 15  1  0
 18 17  1  0
 18 16  1  0
 19 16  2  0
 20  1  1  0
 21 20  1  0
 21 22  1  6
 23 21  1  0
 24 23  2  0
 25 23  1  0
 26 24  1  0
 27 25  2  0
 28 27  1  0
 28 26  2  0
 29 27  1  0
M  END
>  <design_id>  (8) 
68_RPIA_II260830000115580715263a

>  <vina_kcal_mol>  (8) 
-8.1

>  <smiles>  (8) 
Cc1cc2ccc(NCC(C)c3cccc(Br)c3)cc2c(C)c1N1CCNC1=O

>  <mw>  (8) 
452.4

>  <clogp>  (8) 
5.96

>  <tpsa>  (8) 
44.37

>  <hbd>  (8) 
2

>  <hba>  (8) 
2

>  <rotatable_bonds>  (8) 
5

>  <heavy_atoms>  (8) 
29

>  <qed>  (8) 
0.502

>  <ligand_efficiency>  (8) 
0.381

>  <fsp3>  (8) 
0.292

>  <rings>  (8) 
4

>  <aromatic_rings>  (8) 
3

>  <lipinski_violations>  (8) 
1

>  <cation_pi_lys183_A>  (8) 
5.35

>  <cation_pi_lys276_A>  (8) 
6.43

>  <cation_pi_lys173_A>  (8) 
12.53

>  <murcko_scaffold>  (8) 
O=C1NCCN1c1ccc2ccc(NCCc3ccccc3)cc2c1

>  <contact_residues>  (8) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580750598a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.5550   13.5750   -8.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   13.6800   -7.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   13.5210   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   13.4710   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   13.6180   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   13.5570   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   13.7000   -5.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   13.4820   -4.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   13.6980   -5.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470   13.5210   -6.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   13.7870   -6.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   13.4630   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   13.7300   -6.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   13.6590   -3.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   14.8850   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   12.5560   -2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   14.4640   -2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   13.0500   -2.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   11.3680   -3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550   13.1020   -8.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   13.8120   -9.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900   15.0250   -9.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110   12.9350  -10.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   13.3950  -11.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7980   12.6570  -12.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3470   13.0810  -13.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3770   11.3450  -11.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9700   11.7820  -14.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4730   11.1010  -12.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  3  1  0
  6  4  1  0
  7  5  2  0
  8  6  2  0
  9  7  1  0
  9  6  1  0
 10  8  1  0
 10  2  2  0
 11  2  1  0
 11  9  2  0
 12  3  1  0
 13  7  1  0
 14  5  1  0
 15 14  1  0
 16 14  1  0
 17 15  1  0
 18 17  1  0
 18 16  1  0
 19 16  2  0
 20  1  1  0
 21 20  1  0
 22 21  2  0
 23 21  1  0
 24 23  1  0
 25 24  2  3
 26 25  1  0
 27 25  1  0
 28 26  1  0
 29 28  1  0
 29 27  1  0
M  END
>  <design_id>  (9) 
68_RPIA_II260830000115580750598a

>  <vina_kcal_mol>  (9) 
-8.1

>  <smiles>  (9) 
Cc1cc2ccc(NCC(=O)NN=C3CCCC3)cc2c(C)c1N1CCNC1=O

>  <mw>  (9) 
393.49

>  <clogp>  (9) 
3.44

>  <tpsa>  (9) 
85.83

>  <hbd>  (9) 
3

>  <hba>  (9) 
4

>  <rotatable_bonds>  (9) 
5

>  <heavy_atoms>  (9) 
29

>  <qed>  (9) 
0.68

>  <ligand_efficiency>  (9) 
0.381

>  <fsp3>  (9) 
0.409

>  <rings>  (9) 
4

>  <aromatic_rings>  (9) 
2

>  <lipinski_violations>  (9) 
0

>  <cation_pi_lys183_A>  (9) 
5.35

>  <cation_pi_lys276_A>  (9) 
6.55

>  <cation_pi_lys173_A>  (9) 
12.52

>  <murcko_scaffold>  (9) 
O=C(CNc1ccc2ccc(N3CCNC3=O)cc2c1)NN=C1CCCC1

>  <contact_residues>  (9) 
THR180; LYS183; ILE184; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580792799a
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -7.6160   12.6500   -9.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4070   12.9970  -10.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260   13.4610  -11.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270   13.6930  -12.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8240   13.6680  -13.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1790   14.3330  -14.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040   13.5390  -15.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   12.8920  -16.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0780   13.8620   -8.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220   13.5900   -8.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   13.5740   -7.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   13.5590   -6.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   13.5760   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   13.5550   -4.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   13.5570   -5.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   13.5580   -4.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   13.5330   -5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   13.5710   -3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   13.5960   -3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   13.6180   -2.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   13.4190   -6.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   13.7080   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   13.6380   -3.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   14.8770   -3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   12.5470   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   14.4510   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   13.0530   -2.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   11.3570   -3.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  3  1  0
  6  5  1  0
  7  6  1  0
  8  7  3  0
  9  1  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 11  1  0
 14 12  1  0
 15 13  2  0
 16 14  2  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 17  2  0
 20 19  1  0
 20 18  2  0
 21 17  1  0
 22 20  1  0
 23 19  1  0
 24 23  1  0
 25 23  1  0
 26 24  1  0
 27 26  1  0
 27 25  1  0
 28 25  2  0
M  END
>  <design_id>  (10) 
68_RPIA_II260830000115580792799a

>  <vina_kcal_mol>  (10) 
-8.1

>  <smiles>  (10) 
C#CCCC(=O)NCCOc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1

>  <mw>  (10) 
379.46

>  <clogp>  (10) 
2.89

>  <tpsa>  (10) 
70.67

>  <hbd>  (10) 
2

>  <hba>  (10) 
3

>  <rotatable_bonds>  (10) 
7

>  <heavy_atoms>  (10) 
28

>  <qed>  (10) 
0.574

>  <ligand_efficiency>  (10) 
0.395

>  <fsp3>  (10) 
0.364

>  <rings>  (10) 
3

>  <aromatic_rings>  (10) 
2

>  <lipinski_violations>  (10) 
0

>  <cation_pi_lys183_A>  (10) 
5.35

>  <cation_pi_lys276_A>  (10) 
6.5

>  <cation_pi_lys173_A>  (10) 
12.47

>  <murcko_scaffold>  (10) 
O=C1NCCN1c1ccc2ccccc2c1

>  <contact_residues>  (10) 
THR180; LYS183; ILE184; ILE218; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580797625a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.4180   13.9450   -8.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   13.3510   -9.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3970   12.7150   -8.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   13.5700  -10.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   13.8450   -7.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   13.6560   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   13.6160   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   13.7140   -3.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   13.6830   -4.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   13.7310   -5.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   13.6870   -5.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   13.7560   -5.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   13.7690   -6.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   13.8470   -7.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   13.6480   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   13.7030   -6.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   13.7550   -3.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   14.9370   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   12.6300   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   14.5170   -2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   13.0870   -2.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   11.4530   -3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   13.0170  -11.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2810   14.0720  -12.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800   13.9300  -13.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9110   13.8800  -14.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240   13.8180  -14.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380   13.7430  -16.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550   13.7030  -15.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  2  1  0
  5  1  1  0
  7  6  2  0
  8  6  1  0
  9  7  1  0
 10  8  2  0
 11  9  2  0
 12 10  1  0
 12  9  1  0
 13 11  1  0
 13  5  2  0
 14 12  2  0
 14  5  1  0
 15  6  1  0
 16 10  1  0
 17  8  1  0
 18 17  1  0
 19 17  1  0
 20 18  1  0
 21 20  1  0
 21 19  1  0
 22 19  2  0
 23  4  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 25  1  0
 28 26  2  0
 29 28  1  0
 29 27  2  0
M  END
>  <design_id>  (11) 
68_RPIA_II260830000115580797625a

>  <vina_kcal_mol>  (11) 
-8.1

>  <smiles>  (11) 
Cc1cc2ccc(NC(=O)NCCn3cccc3)cc2c(C)c1N1CCNC1=O

>  <mw>  (11) 
391.48

>  <clogp>  (11) 
3.61

>  <tpsa>  (11) 
78.4

>  <hbd>  (11) 
3

>  <hba>  (11) 
2

>  <rotatable_bonds>  (11) 
5

>  <heavy_atoms>  (11) 
29

>  <qed>  (11) 
0.621

>  <ligand_efficiency>  (11) 
0.381

>  <fsp3>  (11) 
0.273

>  <rings>  (11) 
4

>  <aromatic_rings>  (11) 
3

>  <lipinski_violations>  (11) 
0

>  <cation_pi_lys183_A>  (11) 
5.34

>  <cation_pi_lys276_A>  (11) 
5.71

>  <cation_pi_lys173_A>  (11) 
12.64

>  <murcko_scaffold>  (11) 
O=C(NCCn1cccc1)Nc1ccc2ccc(N3CCNC3=O)cc2c1

>  <contact_residues>  (11) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL281; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II2608300001155807118803a
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -5.5430   14.1510   -8.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2770   15.6080   -9.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   13.9690   -7.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   13.5490   -2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   13.5230   -3.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   13.6510   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   13.6540   -4.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   13.7350   -5.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480   13.6670   -4.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   13.7820   -5.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   13.8170   -6.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   13.9470   -6.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   13.4820   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   13.7510   -6.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   13.6710   -3.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   14.8760   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   12.5490   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   14.4310   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   13.0120   -2.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   11.3660   -3.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   13.7220   -8.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1320   12.5110   -9.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350   14.8940   -9.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4960   12.4050  -10.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1320   14.9090  -10.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530   13.6120  -11.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2490   13.7620  -11.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230   14.7930   -8.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  3  1  1  0
  5  4  2  0
  6  4  1  0
  7  5  1  0
  8  6  2  0
  9  7  2  0
 10  8  1  0
 10  7  1  0
 11  9  1  0
 11  3  2  0
 12 10  2  0
 12  3  1  0
 13  4  1  0
 14  8  1  0
 15  6  1  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 18  1  0
 19 17  1  0
 20 17  2  0
 21  1  1  0
 21 22  1  6
 23 21  1  0
 24 22  1  0
 25 23  1  0
 26 25  1  0
 26 24  1  0
 26 27  1  1
 23 28  1  1
M  END
>  <design_id>  (12) 
68_RPIA_II2608300001155807118803a

>  <vina_kcal_mol>  (12) 
-8.0

>  <smiles>  (12) 
Cc1cc2ccc(C(C)C3CCC(C)CC3O)cc2c(C)c1N1CCNC1=O

>  <mw>  (12) 
380.53

>  <clogp>  (12) 
4.89

>  <tpsa>  (12) 
52.57

>  <hbd>  (12) 
2

>  <hba>  (12) 
2

>  <rotatable_bonds>  (12) 
3

>  <heavy_atoms>  (12) 
28

>  <qed>  (12) 
0.797

>  <ligand_efficiency>  (12) 
0.39

>  <fsp3>  (12) 
0.542

>  <rings>  (12) 
4

>  <aromatic_rings>  (12) 
2

>  <lipinski_violations>  (12) 
0

>  <cation_pi_lys183_A>  (12) 
5.3

>  <cation_pi_lys276_A>  (12) 
6.35

>  <cation_pi_lys173_A>  (12) 
12.61

>  <murcko_scaffold>  (12) 
O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1

>  <contact_residues>  (12) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580713299a
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -8.3470   14.0970  -12.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1990   12.8950  -11.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9080   12.9710  -10.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870   14.2140   -9.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6530   15.4030   -9.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500   15.3600  -11.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620   13.7230  -13.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300   12.9630  -14.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540   13.2680  -15.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   14.6240   -8.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   14.3760   -7.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   14.2550   -6.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   14.2540   -7.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   14.0350   -5.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   14.0200   -5.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   13.9210   -4.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   13.8640   -5.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   13.7040   -3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   13.6690   -3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   13.6020   -3.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   13.8670   -6.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   13.4210   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   13.5770   -3.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   14.7270   -2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   12.3980   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   14.1710   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   12.7670   -2.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   11.2410   -3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  1  1  0
  6  5  1  0
  1  7  1  6
  8  7  1  0
  9  8  1  0
  4 10  1  6
 11 10  1  0
 12 11  2  0
 13 11  1  0
 14 12  1  0
 15 13  2  0
 16 14  2  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 17  2  0
 20 19  1  0
 20 18  2  0
 21 17  1  0
 22 20  1  0
 23 19  1  0
 24 23  1  0
 25 23  1  0
 26 24  1  0
 27 26  1  0
 27 25  1  0
 28 25  2  0
M  CHG  1   7   1
M  END
>  <design_id>  (13) 
68_RPIA_II260830000115580713299a

>  <vina_kcal_mol>  (13) 
-8.0

>  <smiles>  (13) 
CC[NH2+]C1CCC(Cc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)CC1

>  <mw>  (13) 
380.56

>  <clogp>  (13) 
3.67

>  <tpsa>  (13) 
48.95

>  <hbd>  (13) 
2

>  <hba>  (13) 
1

>  <rotatable_bonds>  (13) 
5

>  <heavy_atoms>  (13) 
28

>  <qed>  (13) 
0.817

>  <ligand_efficiency>  (13) 
0.39

>  <fsp3>  (13) 
0.542

>  <rings>  (13) 
4

>  <aromatic_rings>  (13) 
2

>  <lipinski_violations>  (13) 
0

>  <cation_pi_lys183_A>  (13) 
5.44

>  <cation_pi_lys276_A>  (13) 
6.1

>  <cation_pi_lys173_A>  (13) 
12.73

>  <murcko_scaffold>  (13) 
O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1

>  <contact_residues>  (13) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II2608300001155807133014a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -6.3970   13.3610   -8.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   12.2850   -8.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830   12.2440   -9.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   13.2910  -10.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   14.3610  -10.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   14.3850   -9.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   15.5880   -8.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760   13.3790   -6.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   13.6310   -2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   13.5800   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   13.5170   -3.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   13.4850   -4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   13.3540   -4.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   13.4960   -4.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   13.3910   -5.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   13.4420   -5.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   13.3430   -6.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   13.8350   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   13.1110   -6.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   13.5960   -3.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   14.8280   -2.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   12.5050   -2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   14.4370   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   13.0160   -2.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   11.3120   -3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   13.3330  -12.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1680   14.1420  -12.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9710   15.4790  -12.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3190   13.3820  -12.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  6  1  1  0
  7  6  1  0
  8  1  1  0
 10  9  2  0
 11  9  1  0
 12 10  1  0
 13 11  2  0
 14 12  2  0
 15 13  1  0
 15 12  1  0
 16  8  2  0
 16 14  1  0
 17  8  1  0
 17 15  2  0
 18  9  1  0
 19 13  1  0
 20 11  1  0
 21 20  1  0
 22 20  1  0
 23 21  1  0
 24 23  1  0
 24 22  1  0
 25 22  2  0
 26  4  1  0
 27 26  1  0
 28 27  1  0
 29 27  1  0
M  CHG  1  27   1
M  END
>  <design_id>  (14) 
68_RPIA_II2608300001155807133014a

>  <vina_kcal_mol>  (14) 
-8.0

>  <smiles>  (14) 
Cc1cc2ccc(-c3ccc(C[NH+](C)C)nc3C)cc2c(C)c1N1CCNC1=O

>  <mw>  (14) 
389.52

>  <clogp>  (14) 
3.0

>  <tpsa>  (14) 
49.67

>  <hbd>  (14) 
2

>  <hba>  (14) 
2

>  <rotatable_bonds>  (14) 
4

>  <heavy_atoms>  (14) 
29

>  <qed>  (14) 
0.721

>  <ligand_efficiency>  (14) 
0.377

>  <fsp3>  (14) 
0.333

>  <rings>  (14) 
4

>  <aromatic_rings>  (14) 
3

>  <lipinski_violations>  (14) 
0

>  <cation_pi_lys183_A>  (14) 
5.55

>  <cation_pi_lys276_A>  (14) 
4.82

>  <cation_pi_lys173_A>  (14) 
12.29

>  <murcko_scaffold>  (14) 
O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1

>  <contact_residues>  (14) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II2608300001155807137755a
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -7.5300   13.4260   -8.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   13.8850   -8.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   13.7620   -7.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   13.4770   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   13.4990   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   13.4800   -3.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   13.5790   -4.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   13.5230   -5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290   13.6390   -4.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   13.6050   -5.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5610   13.7310   -6.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   13.7050   -6.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   13.4610   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   13.4470   -6.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   13.4960   -3.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   14.7090   -3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   12.3820   -3.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.2720   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   12.8570   -2.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   11.1960   -3.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4070   14.5620   -9.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6150   14.0550  -10.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6080   15.0780  -10.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   14.1610   -9.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3530   12.8380  -11.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2780   14.7060   -8.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6840   14.8090   -8.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  4  1  0
  7  5  1  0
  8  6  2  0
  9  7  2  0
 10  8  1  0
 10  7  1  0
 11  3  2  0
 11  9  1  0
 12  3  1  0
 12 10  2  0
 13  4  1  0
 14  8  1  0
 15  6  1  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 18  1  0
 19 17  1  0
 20 17  2  0
 21  1  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 24 22  1  0
 22 25  1  6
 24 26  1  1
 27 26  1  0
M  END
>  <design_id>  (15) 
68_RPIA_II2608300001155807137755a

>  <vina_kcal_mol>  (15) 
-8.0

>  <smiles>  (15) 
Cc1cc2ccc(CCCC3(C)CC3CO)cc2c(C)c1N1CCNC1=O

>  <mw>  (15) 
366.51

>  <clogp>  (15) 
4.33

>  <tpsa>  (15) 
52.57

>  <hbd>  (15) 
2

>  <hba>  (15) 
2

>  <rotatable_bonds>  (15) 
6

>  <heavy_atoms>  (15) 
27

>  <qed>  (15) 
0.8

>  <ligand_efficiency>  (15) 
0.404

>  <fsp3>  (15) 
0.522

>  <rings>  (15) 
4

>  <aromatic_rings>  (15) 
2

>  <lipinski_violations>  (15) 
0

>  <cation_pi_lys183_A>  (15) 
5.39

>  <cation_pi_lys276_A>  (15) 
6.5

>  <cation_pi_lys173_A>  (15) 
12.39

>  <murcko_scaffold>  (15) 
O=C1NCCN1c1ccc2ccc(CCCC3CC3)cc2c1

>  <contact_residues>  (15) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580738965a
     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -5.6900   14.2210   -8.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   14.0630   -7.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   13.6180   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   13.6020   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   13.7120   -3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   13.7380   -4.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   13.7990   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   13.7620   -4.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   13.8600   -5.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   13.9190   -6.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   14.0340   -6.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   13.5490   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   13.8010   -6.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   13.7250   -3.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   14.9160   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   12.5940   -2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   14.4650   -2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   13.0420   -2.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   11.4140   -3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870   14.8140   -8.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440   14.2110   -9.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500   13.7180  -10.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   14.1820   -9.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160   13.1750  -11.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8330   13.6440  -10.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1080   13.1600  -11.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1720   13.4930  -10.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0830   12.7260  -12.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3140   12.9280  -12.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  3  1  0
  6  4  1  0
  7  5  2  0
  8  6  2  0
  9  7  1  0
  9  6  1  0
 10  8  1  0
 10  2  2  0
 11  9  2  0
 11  2  1  0
 12  3  1  0
 13  7  1  0
 14  5  1  0
 15 14  1  0
 16 14  1  0
 17 15  1  0
 18 17  1  0
 18 16  1  0
 19 16  2  0
 20  1  1  0
 21 20  1  0
 22 21  2  0
 23 21  1  0
 24 22  1  0
 25 23  2  0
 26 24  2  0
 26 25  1  0
 27 25  1  0
 28 26  1  0
 29 27  2  0
 29 28  1  0
M  END
>  <design_id>  (16) 
68_RPIA_II260830000115580738965a

>  <vina_kcal_mol>  (16) 
-8.0

>  <smiles>  (16) 
Cc1cc2ccc(OCc3ccc4[nH]nnc4c3)cc2c(C)c1N1CCNC1=O

>  <mw>  (16) 
387.44

>  <clogp>  (16) 
3.84

>  <tpsa>  (16) 
83.14

>  <hbd>  (16) 
2

>  <hba>  (16) 
4

>  <rotatable_bonds>  (16) 
4

>  <heavy_atoms>  (16) 
29

>  <qed>  (16) 
0.557

>  <ligand_efficiency>  (16) 
0.377

>  <fsp3>  (16) 
0.227

>  <rings>  (16) 
5

>  <aromatic_rings>  (16) 
4

>  <lipinski_violations>  (16) 
0

>  <cation_pi_lys183_A>  (16) 
5.43

>  <cation_pi_lys276_A>  (16) 
5.68

>  <cation_pi_lys173_A>  (16) 
12.65

>  <murcko_scaffold>  (16) 
O=C1NCCN1c1ccc2ccc(OCc3ccc4[nH]nnc4c3)cc2c1

>  <contact_residues>  (16) 
THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580745135a
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -7.0950   14.1020   -9.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4540   12.6890   -9.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   12.7290  -10.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3260   12.7610  -11.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3550   12.8000  -12.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6890   12.2280  -12.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8870   13.0540  -12.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   14.2920   -8.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   14.1340   -7.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   14.1310   -6.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   13.9880   -7.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   13.9890   -5.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   13.8280   -5.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   13.8440   -4.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   13.6500   -5.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   13.7240   -3.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   13.5800   -4.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   13.6210   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   13.5170   -6.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   13.5750   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   13.4720   -3.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   14.6410   -3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   12.3160   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   14.0620   -2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   12.6960   -2.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   11.1640   -3.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  3  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  1  1  0
  9  8  1  0
 10  9  2  0
 11  9  1  0
 12 10  1  0
 13 11  2  0
 14 12  2  0
 14 13  1  0
 15 13  1  0
 16 14  1  0
 17 15  2  0
 18 17  1  0
 18 16  2  0
 19 15  1  0
 20 18  1  0
 21 17  1  0
 22 21  1  0
 23 21  1  0
 24 22  1  0
 25 24  1  0
 25 23  1  0
 26 23  2  0
M  END
>  <design_id>  (17) 
68_RPIA_II260830000115580745135a

>  <vina_kcal_mol>  (17) 
-8.0

>  <smiles>  (17) 
CCCC#CCCCc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1

>  <mw>  (17) 
348.49

>  <clogp>  (17) 
5.11

>  <tpsa>  (17) 
32.34

>  <hbd>  (17) 
1

>  <hba>  (17) 
1

>  <rotatable_bonds>  (17) 
5

>  <heavy_atoms>  (17) 
26

>  <qed>  (17) 
0.591

>  <ligand_efficiency>  (17) 
0.42

>  <fsp3>  (17) 
0.435

>  <rings>  (17) 
3

>  <aromatic_rings>  (17) 
2

>  <lipinski_violations>  (17) 
1

>  <cation_pi_lys183_A>  (17) 
5.34

>  <cation_pi_lys276_A>  (17) 
6.2

>  <cation_pi_lys173_A>  (17) 
12.66

>  <murcko_scaffold>  (17) 
O=C1NCCN1c1ccc2ccccc2c1

>  <contact_residues>  (17) 
THR180; LYS183; ILE184; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580749275a
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.5710   13.8400   -7.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260   14.1970   -8.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   13.4670   -8.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   13.7370   -6.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   13.5590   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   13.5430   -2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   13.5570   -3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   13.5840   -3.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   13.5350   -4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960   13.6190   -4.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   13.5970   -5.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8610   13.6920   -5.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   13.6740   -6.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   13.6010   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   13.4240   -6.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   13.6000   -3.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   14.8230   -2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   12.4920   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   14.3900   -2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   12.9780   -2.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   11.3050   -2.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990   13.4240  -10.2780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2390   12.3010  -10.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   14.7720  -10.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1360   12.4910  -11.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730   14.7700  -12.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630   13.3670  -12.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3400   13.4740  -13.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  6  5  2  0
  7  5  1  0
  8  6  1  0
  9  7  2  0
 10  8  2  0
 11  9  1  0
 11  8  1  0
 12  4  2  0
 12 10  1  0
 13  4  1  0
 13 11  2  0
 14  5  1  0
 15  9  1  0
 16  7  1  0
 17 16  1  0
 18 16  1  0
 19 17  1  0
 20 19  1  0
 20 18  1  0
 21 18  2  0
 22  3  1  1
 23 22  1  0
 24 22  1  0
 25 23  1  0
 26 24  1  0
 27 26  1  0
 27 25  1  0
 27 28  1  6
M  CHG  1  28   1
M  END
>  <design_id>  (18) 
68_RPIA_II260830000115580749275a

>  <vina_kcal_mol>  (18) 
-8.0

>  <smiles>  (18) 
Cc1cc2ccc(C(=O)NC3CCC([NH3+])CC3)cc2c(C)c1N1CCNC1=O

>  <mw>  (18) 
381.5

>  <clogp>  (18) 
2.27

>  <tpsa>  (18) 
89.08

>  <hbd>  (18) 
3

>  <hba>  (18) 
2

>  <rotatable_bonds>  (18) 
3

>  <heavy_atoms>  (18) 
28

>  <qed>  (18) 
0.761

>  <ligand_efficiency>  (18) 
0.39

>  <fsp3>  (18) 
0.455

>  <rings>  (18) 
4

>  <aromatic_rings>  (18) 
2

>  <lipinski_violations>  (18) 
0

>  <cation_pi_lys183_A>  (18) 
5.69

>  <cation_pi_lys276_A>  (18) 
7.25

>  <cation_pi_lys173_A>  (18) 
12.34

>  <murcko_scaffold>  (18) 
O=C(NC1CCCCC1)c1ccc2ccc(N3CCNC3=O)cc2c1

>  <contact_residues>  (18) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580751159a
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -5.8500   14.1760   -8.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   14.0100   -7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   13.4900   -2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   13.5450   -3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   13.5130   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   13.6850   -4.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   13.6020   -5.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   13.7850   -4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   13.7290   -5.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   13.9460   -6.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   13.8930   -6.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   13.4250   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   13.5270   -6.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   13.5230   -3.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   14.7480   -3.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   12.4190   -3.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   14.3140   -2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   12.9070   -2.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   11.2290   -3.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   13.9700   -8.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   13.8220  -10.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   13.6120  -11.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1300   13.9170  -10.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   13.4650  -12.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6150   13.7960  -11.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   13.5490  -12.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7740   13.8660  -12.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0490   14.1750   -9.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  3  1  0
  6  4  1  0
  7  5  2  0
  8  6  2  0
  9  7  1  0
  9  6  1  0
 10  8  1  0
 10  2  2  0
 11  9  2  0
 11  2  1  0
 12  3  1  0
 13  7  1  0
 14  5  1  0
 15 14  1  0
 16 14  1  0
 17 15  1  0
 18 17  1  0
 18 16  1  0
 19 16  2  0
 20  1  1  0
 21 20  1  0
 22 21  2  0
 23 21  1  0
 24 22  1  0
 25 23  1  0
 26 25  1  0
 26 24  2  0
 27 25  2  0
 28 23  1  0
M  CHG  1  28  -1
M  END
>  <design_id>  (19) 
68_RPIA_II260830000115580751159a

>  <vina_kcal_mol>  (19) 
-8.0

>  <smiles>  (19) 
Cc1cc2ccc(CCc3cccc(=O)n3[O-])cc2c(C)c1N1CCNC1=O

>  <mw>  (19) 
376.44

>  <clogp>  (19) 
3.28

>  <tpsa>  (19) 
77.4

>  <hbd>  (19) 
1

>  <hba>  (19) 
3

>  <rotatable_bonds>  (19) 
4

>  <heavy_atoms>  (19) 
28

>  <qed>  (19) 
0.759

>  <ligand_efficiency>  (19) 
0.39

>  <fsp3>  (19) 
0.273

>  <rings>  (19) 
4

>  <aromatic_rings>  (19) 
3

>  <lipinski_violations>  (19) 
0

>  <cation_pi_lys183_A>  (19) 
5.38

>  <cation_pi_lys276_A>  (19) 
5.31

>  <cation_pi_lys173_A>  (19) 
12.48

>  <murcko_scaffold>  (19) 
O=C1NCCN1c1ccc2ccc(CCc3cccc(=O)[nH]3)cc2c1

>  <contact_residues>  (19) 
LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580760285a
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -5.6300   14.9860   -9.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040   13.8970   -8.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760   13.8010   -6.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   13.5530   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   13.5690   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   13.5460   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   13.6350   -4.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   13.5750   -5.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   13.6870   -4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   13.6520   -5.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490   13.7680   -5.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   13.7400   -6.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   13.5510   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   13.4880   -6.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   13.5680   -3.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   14.8010   -3.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   12.4720   -3.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   14.3690   -2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   12.9690   -2.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   11.2830   -3.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   15.5600  -10.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660   14.7890  -10.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620   14.0310  -11.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1800   12.6290  -11.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2660   14.4600  -12.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360   12.1820  -12.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2040   13.4080  -12.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   14.2010  -12.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  4  1  0
  7  5  1  0
  8  6  2  0
  9  7  2  0
 10  8  1  0
 10  7  1  0
 11  3  2  0
 11  9  1  0
 12  3  1  0
 12 10  2  0
 13  4  1  0
 14  8  1  0
 15  6  1  0
 16 15  1  0
 17 15  1  0
 18 16  1  0
 19 18  1  0
 19 17  1  0
 20 17  2  0
 21  1  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 23  1  0
 26 24  1  0
 27 26  1  0
 27 25  1  0
 23 28  1  6
M  END
>  <design_id>  (20) 
68_RPIA_II260830000115580760285a

>  <vina_kcal_mol>  (20) 
-8.0

>  <smiles>  (20) 
Cc1cc2ccc(CCCCC3(C)OCCO3)cc2c(C)c1N1CCNC1=O

>  <mw>  (20) 
382.5

>  <clogp>  (20) 
4.46

>  <tpsa>  (20) 
50.8

>  <hbd>  (20) 
1

>  <hba>  (20) 
3

>  <rotatable_bonds>  (20) 
6

>  <heavy_atoms>  (20) 
28

>  <qed>  (20) 
0.751

>  <ligand_efficiency>  (20) 
0.39

>  <fsp3>  (20) 
0.522

>  <rings>  (20) 
4

>  <aromatic_rings>  (20) 
2

>  <lipinski_violations>  (20) 
0

>  <cation_pi_lys183_A>  (20) 
5.52

>  <cation_pi_lys276_A>  (20) 
6.79

>  <cation_pi_lys173_A>  (20) 
12.42

>  <murcko_scaffold>  (20) 
O=C1NCCN1c1ccc2ccc(CCCCC3OCCO3)cc2c1

>  <contact_residues>  (20) 
THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$
68_RPIA_II260830000115580776658a
     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -6.4840   12.5240   -9.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   12.6420  -10.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3650   12.7410  -10.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3870   11.9490  -12.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080   11.8550  -11.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1160   12.9250  -11.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4960   13.8080  -10.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1210   13.7190  -10.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0820   10.9880  -12.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4410   13.0220  -11.5260 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   13.8870   -8.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   13.7400   -7.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   13.6680   -6.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   13.7080   -6.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350   13.5670   -4.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   13.5940   -5.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   13.5360   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   13.5330   -5.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   13.4570   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   13.5040   -3.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   13.4690   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   13.4770   -6.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   13.4590   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   13.5120   -3.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   14.7160   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   12.3860   -3.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   14.2570   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   12.8440   -2.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   11.2040   -3.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  5  3  1  0
  6  4  1  0
  7  6  2  0
  8  3  2  0
  8  7  1  0
  9  4  1  0
 10  6  1  0
 11  1  1  0
 12 11  1  0
 13 12  2  0
 14 12  1  0
 15 13  1  0
 16 14  2  0
 17 15  2  0
 17 16  1  0
 18 16  1  0
 19 17  1  0
 20 18  2  0
 21 20  1  0
 21 19  2  0
 22 18  1  0
 23 21  1  0
 24 20  1  0
 25 24  1  0
 26 24  1  0
 27 25  1  0
 28 27  1  0
 28 26  1  0
 29 26  2  0
M  END
>  <design_id>  (21) 
68_RPIA_II260830000115580776658a

>  <vina_kcal_mol>  (21) 
-8.0

>  <smiles>  (21) 
Cc1cc(CCCc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)ccc1F

>  <mw>  (21) 
390.5

>  <clogp>  (21) 
5.61

>  <tpsa>  (21) 
32.34

>  <hbd>  (21) 
1

>  <hba>  (21) 
1

>  <rotatable_bonds>  (21) 
5

>  <heavy_atoms>  (21) 
29

>  <qed>  (21) 
0.603

>  <ligand_efficiency>  (21) 
0.377

>  <fsp3>  (21) 
0.32

>  <rings>  (21) 
4

>  <aromatic_rings>  (21) 
3

>  <lipinski_violations>  (21) 
1

>  <cation_pi_lys183_A>  (21) 
5.37

>  <cation_pi_lys276_A>  (21) 
6.63

>  <cation_pi_lys173_A>  (21) 
12.38

>  <murcko_scaffold>  (21) 
O=C1NCCN1c1ccc2ccc(CCCc3ccccc3)cc2c1

>  <contact_residues>  (21) 
THR180; LYS183; ILE184; GLY187; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290

$$$$