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0 0 0 0 0 0 0 0 0 0 0 0\n 10.8480 -1.1020 22.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1500 0.4050 23.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6520 -0.0380 18.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1440 -0.5560 22.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0140 0.6090 23.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2670 -5.1760 22.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4370 -0.7680 20.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4570 -6.4580 22.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6860 -0.4280 22.7510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3800 1.0370 19.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5820 -1.8970 22.4400 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.8710 -0.1440 23.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 4 2 1 0\n 6 1 2 0\n 7 3 2 0\n 8 4 1 0\n 10 9 1 0\n 12 5 2 0\n 14 10 2 0\n 14 3 1 0\n 15 13 2 0\n 15 5 1 0\n 16 13 1 0\n 1 17 1 0\n 18 10 1 0\n 18 11 1 0\n 19 1 2 0\n 20 11 2 0\n 21 9 2 0\n 21 7 1 0\n 22 12 1 0\n 22 11 1 0\n 22 8 1 1\n 23 12 1 0\n 23 16 2 0\nM 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0\n 4 3 1 0\n 5 4 2 0\n 6 2 1 0\n 7 6 2 0\n 7 5 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 8 1 0\n 12 11 2 0\n 13 11 1 0\n 13 10 1 0\n 14 13 1 0\n 15 14 2 0\n 16 15 1 0\n 17 14 1 0\n 18 17 2 0\n 19 18 1 0\n 20 19 2 0\n 20 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":287.08,"logp":3.49,"tpsa":36.44,"ha":20,"hacc":2,"hdon":0,"rots":2,"rings":3,"velec":102,"number":11475},{"id":39136,"smiles":"Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1","cmpd_id":6572,"prot_id":41038,"protein_code":"Mpro-x11485A:EDG-MED-0da5ad92-15","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x11485_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 13.8930 -1.8570 21.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6940 -1.0220 22.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1010 -0.1360 23.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1400 0.4190 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7970 0.1410 24.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3590 -1.3160 22.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3910 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7.1510 -0.0360 18.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 3 0\n 3 2 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 2 0\n 7 3 1 0\n 8 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 1 1\n 11 9 1 0\n 12 11 2 0\n 13 11 1 0\n 14 13 1 0\n 15 14 2 0\n 16 15 1 0\n 17 15 1 0\n 18 17 2 0\n 19 18 1 0\n 20 19 2 0\n 20 14 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":265.12,"logp":3,"tpsa":65.78,"ha":20,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":100,"number":2912},{"id":39284,"smiles":"Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1","cmpd_id":2087,"prot_id":41186,"protein_code":"Mpro-x2964A:DAR-DIA-23aa0b97-13","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x2964_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 14.3470 -1.5000 21.5190 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0180 -0.7020 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2690 0.3900 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2100 0.9740 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9200 0.4990 23.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7430 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17 1 0\n 20 19 1 0\n 21 20 2 0\n 22 21 1 0\n 23 21 1 0\n 24 23 2 0\n 25 24 1 0\n 26 25 2 0\n 26 20 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":370.11,"logp":2.2,"tpsa":92.26,"ha":26,"hacc":5,"hdon":1,"rots":5,"rings":3,"velec":134,"number":3080},{"id":39288,"smiles":"Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1","cmpd_id":2110,"prot_id":41190,"protein_code":"Mpro-x3108A:GAB-REV-70cc3ca5-13","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x3108_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 8.2270 0.0940 25.1670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5110 -0.9340 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6800 -2.1940 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4950 -3.4220 25.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4000 -3.9580 24.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1490 -5.0420 24.3700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9990 -5.6350 25.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1220 -5.1870 26.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3630 -4.0680 26.2520 C 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7870 -0.4560 19.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6690 0.2470 19.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 0.7700 18.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5710 0.3180 17.6710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3290 -0.4460 18.3960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7570 0.5260 20.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6980 1.3700 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5450 1.9030 19.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4560 1.6070 18.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 7 6 2 0\n 8 4 1 0\n 9 8 2 0\n 9 7 1 0\n 10 9 1 0\n 11 2 1 0\n 12 11 1 0\n 13 12 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 16 12 1 0\n 17 13 1 0\n 18 17 2 0\n 19 18 1 0\n 20 19 2 0\n 20 14 1 0\nM 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0\n 2 1 1 1\n 3 2 1 0\n 4 3 1 0\n 4 5 1 6\n 6 5 1 0\n 7 6 1 0\n 8 6 1 0\n 9 8 1 0\n 10 4 1 0\n 10 9 1 1\n 11 10 1 0\n 12 11 1 0\n 13 12 1 0\n 13 3 1 0\n 3 14 1 6\n 15 14 1 0\n 16 2 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 1 1\n 20 19 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 1\n 23 18 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 26 17 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":385.25,"logp":1.81,"tpsa":79.54,"ha":26,"hacc":5,"hdon":4,"rots":4,"rings":4,"velec":150,"number":12716},{"id":39229,"smiles":"O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21","cmpd_id":8474,"prot_id":41131,"protein_code":"Mpro-x12723A:EDJ-MED-eff36d94-1","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x12723_0A_apo_SDijvWz.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 25 28 0 0 0 0 0 0 0 0999 V2000\n 13.9220 -1.7720 20.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8220 -0.9250 21.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3130 0.0470 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4440 0.6960 23.6790 C 0 0 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0 0 0 0 0 0 0 0 0 0 0\n 7.5070 -1.3840 21.7830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6980 -2.4420 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5320 -2.2860 21.1650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2910 -3.8250 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1550 -4.4840 20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7640 -1.5640 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8220 -1.6140 23.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0430 -1.7440 24.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2310 -1.8200 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5780 -1.8820 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6180 -3.0570 25.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7570 -2.0440 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 -0.5760 25.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1580 -1.7840 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9440 -1.6590 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3030 -3.7820 18.9250 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 1 0\n 5 2 1 6\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 5 1 0\n 13 12 1 0\n 14 13 2 0\n 15 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8.7000 -0.8280 22.6740 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.7830 -0.2940 23.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2770 1.0540 24.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8420 1.0150 20.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1690 -0.5600 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7100 1.0430 18.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2860 2.3940 20.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1740 -1.1720 22.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4980 -0.8640 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5720 -0.0280 18.3120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6390 0.9950 24.7530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3730 -0.0890 21.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5480 0.3500 23.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7330 -1.6970 21.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7 2 1 0\n 7 1 1 0\n 8 5 2 0\n 10 9 1 0\n 11 10 1 0\n 12 4 1 0\n 12 1 1 0\n 13 9 1 0\n 14 3 2 0\n 14 1 1 0\n 15 12 1 0\n 15 4 1 0\n 16 13 1 0\n 17 16 2 0\n 17 5 1 0\n 18 7 2 0\n 18 3 1 0\n 19 11 1 0\n 20 6 2 0\n 20 2 1 0\n 9 20 1 6\n 21 19 1 0\n 21 13 2 0\n 21 8 1 0\n 22 17 1 0\nM 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C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4570 0.2980 21.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7820 1.4480 21.4260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5030 -0.3760 21.0220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7830 0.1590 19.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6050 0.9040 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0250 1.0880 21.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9920 1.4790 19.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5430 1.3020 17.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6510 0.5920 17.5620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2520 0.0300 18.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 3 1 0\n 5 4 2 0\n 6 2 1 0\n 7 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 1\n 9 10 1 0\n 11 9 1 0\n 8 12 1 0\n 13 12 2 0\n 14 12 1 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 16 1 0\n 19 18 2 0\n 20 19 1 0\n 21 20 2 0\n 21 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":302.12,"logp":4.42,"tpsa":41.99,"ha":21,"hacc":2,"hdon":1,"rots":4,"rings":2,"velec":110,"number":10327},{"id":39013,"smiles":"CC[C@H](C(=O)Nc1cnncc1C)c1cccc(Cl)c1","cmpd_id":6534,"prot_id":40915,"protein_code":"Mpro-x10329A:JAN-GHE-83b26c96-1","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10329_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 13.9290 -1.6590 21.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8070 -0.7850 22.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2860 0.1330 23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3910 0.7360 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0380 0.4440 23.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4610 -1.0750 22.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5560 -0.4370 22.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0660 -0.5960 22.7290 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.6270 -2.0680 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6960 -2.7220 24.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6890 0.1940 21.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1750 1.2950 21.2310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8120 -0.4090 20.6370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7250 -0.0100 19.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7110 0.8560 20.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3600 0.9700 21.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9610 1.5290 19.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1670 1.3850 18.0280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1420 0.5370 17.5860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8590 -0.1380 18.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 3 1 0\n 5 4 2 0\n 6 2 1 0\n 7 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 6\n 10 9 1 0\n 11 8 1 0\n 12 11 2 0\n 13 11 1 0\n 14 13 1 0\n 15 14 2 0\n 16 15 1 0\n 17 15 1 0\n 18 17 2 0\n 19 18 1 0\n 20 19 2 0\n 20 14 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":289.1,"logp":3.57,"tpsa":54.88,"ha":20,"hacc":3,"hdon":1,"rots":4,"rings":2,"velec":104,"number":10329},{"id":39014,"smiles":"Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1","cmpd_id":4359,"prot_id":40916,"protein_code":"Mpro-x10334A:EDJ-MED-49816e9b-2","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10334_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n 13.6310 -1.9280 21.3350 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4700 -1.0550 22.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9150 -0.1170 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9870 0.5060 24.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6380 0.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1280 -1.3530 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1920 -0.7000 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7150 -0.9090 22.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2170 -0.0950 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8600 0.8500 21.0820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0270 -0.5010 21.0310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3610 0.1480 19.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3180 1.0400 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8660 1.3370 21.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7660 -0.0810 18.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8820 -1.0140 18.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1600 0.5470 17.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1570 1.3940 17.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7120 1.6630 19.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 3 1 0\n 5 4 2 0\n 6 2 1 0\n 7 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 2 0\n 11 9 1 0\n 12 11 1 0\n 13 12 2 0\n 14 13 1 0\n 15 12 1 0\n 16 15 1 0\n 17 15 2 0\n 18 17 1 0\n 19 18 2 0\n 19 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":274.09,"logp":3.53,"tpsa":41.99,"ha":19,"hacc":2,"hdon":1,"rots":3,"rings":2,"velec":98,"number":10334},{"id":39015,"smiles":"O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21","cmpd_id":4682,"prot_id":40917,"protein_code":"Mpro-x10338A:JAG-UCB-a3ef7265-3","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10338_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n 13.9360 -1.8550 21.2690 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7880 -1.0140 22.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2350 -0.0210 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3230 0.6700 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4560 -1.3460 22.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5390 -0.6330 22.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9830 0.3640 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9190 1.0320 24.3250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7330 0.2040 24.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0340 -0.6560 22.9250 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.5880 0.0400 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1240 1.0680 21.2300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5440 -0.5410 21.0450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8400 0.0470 19.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6530 0.7400 20.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1480 0.9240 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0120 1.7780 21.7470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3000 -0.0210 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6480 0.5290 17.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5060 1.1740 17.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9740 1.2970 19.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 3 1 0\n 5 2 1 0\n 6 5 2 0\n 7 6 1 0\n 7 4 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 10 6 1 0\n 10 11 1 6\n 12 11 2 0\n 13 11 1 0\n 14 13 1 0\n 15 14 2 0\n 16 15 1 0\n 17 16 1 0\n 18 14 1 0\n 19 18 2 0\n 20 19 1 0\n 21 20 2 0\n 21 15 1 0\nM 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0\n 10.7320 -0.9620 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8440 -0.1860 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0840 0.2610 24.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1590 0.9790 25.5200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2280 -0.0440 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1200 -0.8250 22.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8820 -1.2860 22.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 2 0\n 9 4 1 0\n 10 9 1 0\n 11 2 1 0\n 12 11 1 0\n 13 12 2 0\n 14 13 1 0\n 15 14 1 0\n 16 14 2 0\n 17 16 1 0\n 18 12 1 0\n 18 17 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":242.11,"logp":2.28,"tpsa":62.22,"ha":18,"hacc":3,"hdon":2,"rots":3,"rings":2,"velec":92,"number":10359},{"id":39018,"smiles":"O=C(Cc1cccnc1)Nc1cccc(O[C@H]2CC(=O)N2)c1","cmpd_id":4685,"prot_id":40920,"protein_code":"Mpro-x10371A:RAL-MED-2de63afb-1","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10371_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 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C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6140 0.0360 21.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1160 1.0560 21.1720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5410 -0.5760 21.0710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7620 -0.0460 20.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5580 0.6300 20.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0000 0.7050 21.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9000 1.2450 19.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4370 1.1780 17.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5750 0.5320 17.6870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2060 -0.0760 18.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 3 1 0\n 5 4 2 0\n 6 2 1 0\n 7 6 2 0\n 7 5 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 9 1 0\n 8 12 1 6\n 13 12 2 0\n 14 12 1 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 16 1 0\n 19 18 2 0\n 20 19 1 0\n 21 20 2 0\n 21 15 1 0\nM 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0 0 0 0\n 9.3170 0.7690 21.0220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7770 0.0690 19.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2110 -1.0600 22.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2300 -0.0400 18.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4060 0.4010 24.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6470 -1.3550 22.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4910 1.2270 17.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4 2 1 0\n 6 4 1 0\n 7 5 1 0\n 8 1 2 0\n 9 5 1 0\n 11 10 1 0\n 12 10 2 0\n 13 11 1 0\n 13 5 2 0\n 14 10 1 0\n 14 8 1 0\n 15 13 1 0\n 15 3 2 0\n 16 6 2 0\n 16 1 1 0\n 17 8 1 0\n 17 4 2 0\n 18 9 2 0\n 18 3 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":244.1,"logp":2.71,"tpsa":41.99,"ha":18,"hacc":2,"hdon":1,"rots":3,"rings":2,"velec":92,"number":10417},{"id":39027,"smiles":"CNCC[C@H](C(=O)Nc1cccnc1)c1ccccc1","cmpd_id":4698,"prot_id":40929,"protein_code":"Mpro-x10421A:ADA-UNI-f8e79267-5","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10421_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 20 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0 0 0 0 0 0\n 5.5100 0.6510 21.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1760 1.0350 19.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6260 0.9530 18.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7890 0.3910 17.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5390 -0.1200 18.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 1 0\n 5 4 1 0\n 6 5 1 0\n 7 6 1 0\n 7 5 1 0\n 3 8 1 1\n 9 2 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 11 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 16 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":218.14,"logp":2.76,"tpsa":41.99,"ha":16,"hacc":2,"hdon":1,"rots":4,"rings":2,"velec":86,"number":10473},{"id":39032,"smiles":"Cc1ccncc1NC(=O)C[C@H](C)C(C)C","cmpd_id":6535,"prot_id":40934,"protein_code":"Mpro-x10474A:MAT-POS-590ac91e-11","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10474_0A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n 9.7080 0.9780 21.0770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1890 -0.0170 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 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0\n 2 1 1 1\n 3 2 1 0\n 4 3 1 0\n 4 5 1 6\n 6 5 1 0\n 7 6 1 0\n 8 6 1 0\n 9 8 1 0\n 10 4 1 0\n 10 9 1 1\n 11 10 1 0\n 12 11 1 0\n 13 12 1 0\n 13 3 1 0\n 3 14 1 6\n 15 14 1 0\n 16 2 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 1 1\n 20 19 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 1\n 23 18 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 26 17 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":385.25,"logp":1.81,"tpsa":79.54,"ha":26,"hacc":5,"hdon":4,"rots":4,"rings":4,"velec":150,"number":12716},{"id":39229,"smiles":"O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21","cmpd_id":8474,"prot_id":41131,"protein_code":"Mpro-x12723A:EDJ-MED-eff36d94-1","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x12723_0A_apo_SDijvWz.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 25 28 0 0 0 0 0 0 0 0999 V2000\n 13.9220 -1.7720 20.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8220 -0.9250 21.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3130 0.0470 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4440 0.6960 23.6790 C 0 0 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0 0 0 0 0 0 0 0 0 0 0\n 7.5070 -1.3840 21.7830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6980 -2.4420 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5320 -2.2860 21.1650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2910 -3.8250 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1550 -4.4840 20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7640 -1.5640 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8220 -1.6140 23.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0430 -1.7440 24.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2310 -1.8200 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5780 -1.8820 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6180 -3.0570 25.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7570 -2.0440 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 -0.5760 25.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1580 -1.7840 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9440 -1.6590 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3030 -3.7820 18.9250 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 1 0\n 5 2 1 6\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 5 1 0\n 13 12 1 0\n 14 13 2 0\n 15 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(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1OCCCO1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(COC1CC1)NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C1NC2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(C1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","CN1CCC(COCCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1=O":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","N#CCn1ccc(C(=O)NC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnn2c1OCC(O)C2":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","C#CC(C)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC2(CCOC2)O1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(Nc1cncc2ccccc12)C1(NC(=O)C2(n3ccnn3)CC2)CCOc2ccc(Cl)cc21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(Nc1cncc2ccccc12)C1(NC(=O)C2(n3cnnn3)CCOCC2)CCOc2ccc(Cl)cc21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(Nc1cncc2ccccc12)C1(CCOCCC2=CNNN2)CCOc2ccc(Cl)cc21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C1CCC(n2c(O)c3cccc(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)c3c2O)C(=O)N1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","CC(=O)N1CCOC(C(=O)NC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1C2CCOCC21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2n[nH]nc2c1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","Cn1nc(C(=O)NC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(O)CCCC1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","O=C(COC1CCOC1)NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n","N#CC1(C(=O)NCCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1":"\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n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This has so far only happened for one test-set, where the list of molecules on the RHS is really long.","response":"","imageSource":{},"isOpenForm":true},"datasetsReducers":{"datasets":[{"id":"foldingathome-sprint-5-dimerP2rjZwA","title":"Folding@home-Sprint5½","url":"https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-5-dimer/sprint-5-dimer-x11498-dimer-neutral/index.html","version":1.2,"submitted_sdf":null}],"moleculeLists":{"foldingathome-sprint-5-dimerP2rjZwA":[{"id":9349,"sdf_info":"VLA-UNK-83c3754c-1_1\n RDKit 3D\n\n 26 30 0 0 1 0 0 0 0 0999 V2000\n 3.8490 1.9410 20.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6380 1.4350 21.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2560 1.8440 19.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8110 0.8150 21.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6980 1.0820 17.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5950 -0.0520 18.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3820 1.1800 19.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2320 0.6690 20.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4060 0.0010 19.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8100 0.4120 17.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8760 -0.5050 24.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6220 -1.2170 23.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6570 -1.5520 21.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9890 -0.8640 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5420 -0.2740 23.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9900 -1.7800 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2520 0.3100 21.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0710 -1.5310 21.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4910 0.6100 24.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5880 -0.3130 22.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7170 -1.4650 22.7710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3620 -0.5200 20.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7710 1.3160 21.0020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0690 -2.1580 21.5600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6360 0.3880 24.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8610 -2.6580 20.8590 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 0\n 3 7 1 0\n 7 8 1 0\n 1 3 2 0\n 8 9 2 0\n 9 22 1 0\n 4 8 1 0\n 17 22 1 0\n 18 22 1 0\n 16 26 1 0\n 1 2 1 0\n 17 23 2 0\n 17 20 1 0\n 18 24 2 0\n 18 21 1 0\n 2 4 2 0\n 13 16 2 0\n 13 14 1 0\n 12 16 1 0\n 20 21 1 0\n 14 20 1 0\n 19 20 1 0\n 14 15 2 0\n 11 12 2 0\n 11 15 1 0\n 15 25 1 0\n 19 25 1 0\nM END\n","name":"VLA-UNK-83c3754c-1_1","smiles":"O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12","pdb_info":"/media/pdbs/references_0%23b40e12fad1454d79aa425d6663266ca0.pdb","compound":8501,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-7.04,"dDDG (kcal/mol)":0.24,"_id":9349},"text_scores":{}},{"id":9350,"sdf_info":"MIC-UNK-9582b2c5-1_6\n RDKit 3D\n\n 31 35 0 0 1 0 0 0 0 0999 V2000\n 3.3110 2.2610 21.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0530 1.7640 22.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6490 1.8690 19.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2350 1.1270 21.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2630 0.8020 18.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2800 -0.1130 19.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8430 1.2130 19.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6600 0.7790 20.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8970 0.0680 20.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4770 0.2670 17.9850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1680 0.9350 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8380 0.5910 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2090 0.1910 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5590 -1.1950 21.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5100 -0.4970 21.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8710 -0.8750 21.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0440 -0.0440 21.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6210 -3.1580 25.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5360 -1.5630 24.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0590 -2.6980 25.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1860 -1.4380 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7100 -3.6080 23.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0550 -1.1260 21.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6070 -2.0890 22.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1890 -2.6030 22.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3330 -3.8880 25.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6840 -0.3570 21.4350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6890 -3.0540 24.7660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4090 1.1050 21.1450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8480 -2.9190 26.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1150 -1.7720 20.6790 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 0\n 3 7 1 0\n 7 8 1 0\n 1 3 2 0\n 8 9 2 0\n 9 27 1 0\n 4 8 1 0\n 16 31 1 0\n 1 2 1 0\n 17 29 2 0\n 14 16 2 0\n 14 15 1 0\n 17 27 1 0\n 21 27 1 0\n 17 23 1 0\n 13 16 1 0\n 15 23 1 0\n 23 24 1 0\n 2 4 2 0\n 12 15 2 0\n 21 25 1 0\n 11 13 2 0\n 24 25 1 0\n 22 25 1 0\n 11 12 1 0\n 19 24 1 0\n 22 28 1 0\n 19 20 1 0\n 20 28 1 0\n 18 28 1 0\n 18 26 1 0\n 18 30 2 0\nM END\n","name":"MIC-UNK-9582b2c5-1_6","smiles":"CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1","pdb_info":"/media/pdbs/references_1%23d0b207f0facf436c89c74ad77da87b3e.pdb","compound":8375,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-6.9,"dDDG (kcal/mol)":0.24,"_id":9350},"text_scores":{}},{"id":9351,"sdf_info":"VLA-UCB-50c39ae8-9_1_1\n RDKit 3D\n\n 38 43 0 0 1 0 0 0 0 0999 V2000\n 2.6330 2.4580 20.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2740 1.9560 22.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2040 2.2510 19.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5250 1.2810 21.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4230 1.7740 23.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3990 0.9180 22.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7560 -0.7710 22.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9960 1.4090 18.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9110 0.5330 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4650 1.6250 19.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1060 1.1350 20.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7100 0.0500 22.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3700 0.5590 20.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0830 1.3340 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0750 -0.3870 22.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4700 0.1790 21.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6870 0.1580 24.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8310 1.7070 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2190 -0.4150 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2100 0.9400 17.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0820 0.1330 21.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0940 0.8230 20.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1750 2.1680 23.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0120 5.8670 22.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3010 4.5330 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2920 -5.0220 26.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7760 -4.7280 26.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4510 -4.3690 25.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2590 -5.0100 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1040 -4.6800 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5680 -4.2380 23.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3030 3.9930 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6500 -2.7630 23.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0390 -1.9560 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2250 5.3280 23.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7910 6.7550 22.6120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 3.0440 23.7950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2960 -1.3750 21.8270 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8 20 1 0\n 9 20 2 0\n 8 10 2 0\n 9 13 1 0\n 3 10 1 0\n 10 11 1 0\n 1 3 2 0\n 11 13 2 0\n 13 21 1 0\n 4 11 1 0\n 16 22 2 0\n 1 2 1 0\n 16 21 1 0\n 16 19 1 0\n 24 25 1 0\n 25 32 1 0\n 15 38 1 0\n 2 4 2 0\n 7 15 1 0\n 7 12 2 0\n 24 36 2 0\n 24 35 1 0\n 6 15 2 0\n 19 34 1 0\n 33 34 1 0\n 12 19 1 0\n 12 14 1 0\n 17 19 1 0\n 32 35 1 0\n 32 37 1 0\n 5 6 1 0\n 5 14 2 0\n 14 23 1 0\n 5 37 1 0\n 18 23 1 0\n 31 33 1 0\n 30 31 1 0\n 29 31 1 0\n 17 18 1 0\n 28 30 1 0\n 27 29 1 0\n 26 28 1 0\n 26 27 1 0\nM END\n","name":"VLA-UCB-50c39ae8-9_1_1","smiles":"O=C1CC(Oc2cc(Cl)cc3c2OCCC3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1","pdb_info":"/media/pdbs/references_2%23018ca1227462420494107474e74a4066.pdb","compound":6647,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-6.42,"dDDG (kcal/mol)":0.44,"_id":9351},"text_scores":{}},{"id":9352,"sdf_info":"VLA-UCB-34f3ed0c-16_1\n RDKit 3D\n\n 36 41 0 0 1 0 0 0 0 0999 V2000\n 3.5070 2.6810 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2010 1.9680 21.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8750 2.4590 19.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1300 1.0270 20.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0290 1.3000 17.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7300 -0.1520 17.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7870 1.4700 18.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4350 0.7390 19.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4700 -0.1040 19.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0780 0.5370 16.8720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2030 1.1510 22.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0510 0.4100 22.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5770 -6.6660 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3270 -1.1550 21.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1740 -6.9380 23.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3700 -0.3980 22.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8580 0.7780 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6270 -0.7670 21.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7430 -5.3350 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1630 -2.1880 20.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1950 -0.1520 20.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3340 -3.1130 23.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1200 -3.0220 21.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1900 -0.1890 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6440 1.3160 23.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9200 -0.8080 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1110 -4.6680 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5370 -5.8020 23.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4520 -4.7960 23.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2440 -0.8090 20.2350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7220 -2.2930 22.3350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2780 -2.7200 19.6330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5390 0.9960 20.6050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9940 -2.6090 24.1840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0210 1.4180 23.8190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7570 -1.6550 20.7930 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 0\n 3 7 1 0\n 7 8 1 0\n 1 3 2 0\n 8 9 2 0\n 9 30 1 0\n 4 8 1 0\n 20 32 2 0\n 20 30 1 0\n 21 30 1 0\n 20 23 1 0\n 1 2 1 0\n 21 33 2 0\n 18 36 1 0\n 2 4 2 0\n 21 26 1 0\n 23 31 1 0\n 14 18 2 0\n 14 16 1 0\n 12 18 1 0\n 11 12 2 0\n 16 26 1 0\n 16 17 2 0\n 26 31 1 0\n 24 26 1 0\n 22 31 1 0\n 11 17 1 0\n 17 35 1 0\n 22 27 1 0\n 22 34 2 0\n 15 28 1 0\n 13 15 1 0\n 28 29 1 0\n 19 27 1 0\n 19 29 1 0\n 13 19 2 0\n 24 25 1 0\n 25 35 1 0\nM CHG 1 15 1\nM END\n","name":"VLA-UCB-34f3ed0c-16_1","smiles":"O=C1CN(C(=O)Cc2c[cH+][nH][nH]2)C2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12","pdb_info":"/media/pdbs/references_3%23ded88a8e201d471db2a70b8929960cae.pdb","compound":8706,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-6.15,"dDDG (kcal/mol)":0.28,"_id":9352},"text_scores":{}},{"id":9353,"sdf_info":"VLA-UCB-50c39ae8-3_1\n RDKit 3D\n\n 28 32 0 0 1 0 0 0 0 0999 V2000\n 3.7490 2.9660 20.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0550 2.1460 21.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3560 2.6770 18.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0840 1.1710 21.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 1.4890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3940 -0.0140 18.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3510 1.7200 18.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7100 0.9640 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8060 0.0810 19.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0000 0.6210 17.4550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2830 -1.8850 24.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8600 -2.3640 23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9800 -1.6160 21.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2960 -1.2300 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0030 -1.3620 24.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2420 -2.2120 21.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6310 -1.8900 21.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3010 -0.2520 21.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8120 -2.3930 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2870 -2.2890 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4720 -0.1470 24.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1110 -0.7790 25.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8250 -0.9880 23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2670 -0.6880 20.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7210 -2.3270 20.5350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7720 0.8340 21.5040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5050 -1.0000 25.5200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0630 -2.6870 20.5610 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 0\n 3 7 1 0\n 7 8 1 0\n 1 3 2 0\n 8 9 2 0\n 9 24 1 0\n 4 8 1 0\n 1 2 1 0\n 17 25 2 0\n 16 28 1 0\n 17 24 1 0\n 18 24 1 0\n 2 4 2 0\n 17 19 1 0\n 18 26 2 0\n 18 23 1 0\n 13 16 2 0\n 13 14 1 0\n 12 16 1 0\n 19 20 1 0\n 14 23 1 0\n 20 23 1 0\n 21 23 1 0\n 14 15 2 0\n 11 12 2 0\n 11 15 1 0\n 15 27 1 0\n 21 22 1 0\n 22 27 1 0\nM END\n","name":"VLA-UCB-50c39ae8-3_1","smiles":"O=C1CCC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12","pdb_info":"/media/pdbs/references_4%23f82ab920048e40eead85303c34dea9cd.pdb","compound":8502,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-5.84,"dDDG (kcal/mol)":0.22,"_id":9353},"text_scores":{}},{"id":9354,"sdf_info":"PET-UNK-431b3bfb-1_1\n RDKit 3D\n\n 24 27 0 0 1 0 0 0 0 0999 V2000\n 3.3620 2.9160 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0870 2.4890 21.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7790 2.4310 19.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1770 1.6550 21.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9550 0.9660 17.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6120 -0.3960 18.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7930 1.5120 19.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5300 1.1490 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5000 0.1040 19.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8660 0.0090 17.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5110 1.1110 23.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1070 1.1350 23.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1820 0.0070 22.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1550 -1.0930 22.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3680 -0.0110 22.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5730 -1.0840 22.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2140 0.4170 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1750 -1.7910 21.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1320 -1.7480 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8230 -0.0480 22.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3380 -0.4410 20.8230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4780 1.5990 21.1450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4550 -1.4280 23.2840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3580 -2.5980 21.4870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 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0 0 0 0 0 0 0 0\n 12.7220 -0.9580 22.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3500 0.5640 18.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2430 0.0390 19.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6180 0.8630 19.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3080 0.7810 21.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9560 -0.0610 23.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6410 0.3560 21.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6870 0.9300 23.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0810 -0.8290 22.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7520 0.3660 22.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2470 0.4250 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6670 1.9430 24.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5140 -0.2460 23.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6540 0.2240 18.6130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 0.0650 22.1760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2490 1.0910 21.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0670 1.8600 24.7000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0460 -4.0060 24.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2630 -5.0800 25.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1850 -4.4330 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END\n","name":"EN300-110423_1_1_1","smiles":"Cc1o[nH]c(=O)c1C(=O)NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","pdb_info":"/media/pdbs/references_6%2347bccbf51a4343ce85967f37d1f99802.pdb","compound":8503,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-4.96,"dDDG (kcal/mol)":0.24,"_id":9355},"text_scores":{}},{"id":9356,"sdf_info":"EN300-211158_1_1_1\n RDKit 3D\n\n 37 41 0 0 1 0 0 0 0 0999 V2000\n 3.2250 2.2300 19.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7300 2.2650 20.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9780 1.8450 18.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0820 1.8520 21.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3540 1.8830 23.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9190 0.6630 22.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6370 -0.2290 22.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9940 0.9660 17.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8290 0.6630 18.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2690 1.4560 18.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8490 1.4690 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1270 0.9700 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1960 1.0770 20.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9570 1.9950 23.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0450 -0.3790 22.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 1.3410 21.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3220 2.3580 23.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1560 3.5110 23.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6570 1.0960 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2810 0.6330 17.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7730 0.9220 21.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7120 1.9280 20.7510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5430 3.2330 23.7680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5510 -2.6210 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2050 -2.6990 24.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3840 -4.6690 25.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 -2.0050 25.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2110 -3.9540 26.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7950 -3.9950 24.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4740 -0.5990 24.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7700 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END\n","name":"EN300-211158_1_1_1","smiles":"O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(CO)cc(CO)c1","pdb_info":"/media/pdbs/references_7%236123fc0b5e4c413f94a650ef9a303e56.pdb","compound":8505,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-4.95,"dDDG (kcal/mol)":0.31,"_id":9356},"text_scores":{}},{"id":9357,"sdf_info":"MIC-UNK-50cce87d-8_2\n RDKit 3D\n\n 25 28 0 0 1 0 0 0 0 0999 V2000\n 3.6800 3.0610 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2430 2.6770 21.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0800 2.5060 18.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2900 1.7340 21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3440 0.8190 17.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0040 -0.4360 18.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0740 1.4720 18.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7480 1.1360 20.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7720 0.0870 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2930 -0.0820 17.5710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7400 1.1990 22.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3530 1.0580 22.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4950 0.2480 22.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5140 -1.0670 21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7040 -0.0650 22.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8940 -0.8580 21.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 0.6450 21.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5830 -1.4930 22.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9170 -1.5980 21.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2660 -0.1370 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8860 0.4250 23.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5020 -0.2200 21.1970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7300 1.7320 21.1970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7590 1.4340 22.5560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9530 -2.0660 20.9700 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0\n 6 10 2 0\n 5 7 2 0\n 6 9 1 0\n 3 7 1 0\n 7 8 1 0\n 1 3 2 0\n 8 9 2 0\n 9 22 1 0\n 4 8 1 0\n 1 2 1 0\n 16 25 1 0\n 19 22 1 0\n 17 22 1 0\n 17 23 2 0\n 2 4 2 0\n 4 24 1 0\n 18 19 1 0\n 14 16 2 0\n 13 16 1 0\n 17 20 1 0\n 14 15 1 0\n 11 13 2 0\n 15 20 1 0\n 12 15 2 0\n 21 24 1 0\n 18 20 1 0\n 11 12 1 0\nM END\n","name":"MIC-UNK-50cce87d-8_2","smiles":"COc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12","pdb_info":"/media/pdbs/references_8%234ae5a4b8b5044fa7a16d00a9ad85c593.pdb","compound":8379,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-4.91,"dDDG (kcal/mol)":0.26,"_id":9357},"text_scores":{}},{"id":9358,"sdf_info":"PET-UNK-7be94445-1_1\n RDKit 3D\n\n 24 27 0 0 0 0 0 0 0 0999 V2000\n 3.1660 2.7380 20.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6550 2.0340 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8030 2.5730 19.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6810 1.1380 21.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3010 1.2910 17.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8040 -0.1760 18.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8510 1.6200 19.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3290 0.9510 20.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3760 0.0190 20.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3570 0.4530 17.6690 N 0 0 0 0 0 0 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0\n 12 15 2 0\n 11 13 2 0\n 11 12 1 0\nM END\n","name":"PET-UNK-7be94445-1_1","smiles":"O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12","pdb_info":"/media/pdbs/references_9%23c5aac8e32818437eb0c2b7fb21d24e30.pdb","compound":8504,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-4.83,"dDDG (kcal/mol)":0.19,"_id":9358},"text_scores":{}},{"id":9359,"sdf_info":"EDJ-MED-6864a934-1_1\n RDKit 3D\n\n 37 41 0 0 1 0 0 0 0 0999 V2000\n 3.4930 1.4970 19.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0060 1.5420 20.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3630 1.3350 18.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2950 1.1710 21.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5590 1.8460 23.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1460 0.7300 22.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0790 -0.3120 22.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6430 0.8970 17.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3200 0.3620 19.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7150 1.0040 18.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 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0 0 0 0 0 0 0 0 0 0 0 0\n 9.4910 -0.1150 23.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3180 0.0520 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6660 0.9510 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9320 -0.2420 23.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8850 -0.0820 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0510 -0.0290 24.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2870 1.4640 24.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0830 -0.6340 23.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3760 0.7350 17.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9310 -0.6820 21.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5040 0.8740 21.3780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6010 1.7430 24.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2840 -6.4940 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2980 -6.5080 24.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2150 -3.0640 22.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2280 -6.5260 23.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5320 -4.4200 22.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9530 -2.1010 23.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9230 -2.8180 21.4580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4010 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20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5370 0.3840 23.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2080 0.5210 20.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3200 1.4370 23.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4790 -0.8420 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2620 0.7620 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7950 1.4960 24.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4650 2.8360 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0380 0.3770 23.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2430 0.3750 18.2490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9710 0.3000 21.8660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7820 1.4840 21.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8540 2.7050 23.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8660 -1.4590 25.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2300 -3.0690 27.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7670 -2.2770 25.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3310 -4.4790 26.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5920 -4.8400 25.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 -4.5230 25.6460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5720 -0.9520 23.8730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 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13.0270 0.3020 23.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9430 -4.2250 27.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3250 -1.1120 22.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0230 -3.9230 26.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3560 -0.6720 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7710 -5.5480 27.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6610 -0.6650 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1680 -2.5660 25.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9180 -2.6590 24.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0250 -1.2360 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5710 -2.1940 21.4170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7590 -5.7490 28.6440 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8180 -1.4150 21.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5 11 1 0\n 5 7 2 0\n 6 11 2 0\n 3 7 1 0\n 1 3 2 0\n 7 8 1 0\n 6 9 1 0\n 1 2 1 0\n 8 9 2 0\n 4 8 1 0\n 9 12 1 0\n 10 28 2 0\n 2 4 2 0\n 24 30 1 0\n 10 12 1 0\n 10 27 1 0\n 20 24 2 0\n 20 22 1 0\n 18 24 1 0\n 22 27 1 0\n 26 27 1 0\n 16 22 2 0\n 14 18 2 0\n 25 26 1 0\n 14 16 1 0\n 21 25 1 0\n 15 21 1 0\n 13 15 2 0\n 19 21 2 0\n 13 17 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0.9240 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3730 1.1250 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0140 0.3440 20.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1320 2.2540 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3680 -0.0220 22.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1240 1.0320 21.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3850 2.3940 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1480 3.6100 23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9170 1.0860 23.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9830 -0.4980 18.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7850 0.5760 21.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6150 1.4620 20.7890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5740 3.4310 23.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1480 -1.3180 21.4820 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1940 -4.5120 27.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8410 -3.6120 26.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8520 -3.9570 24.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7540 -5.8570 27.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4890 -1.4340 26.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2860 -0.2000 25.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3340 -0.1620 26.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9890 -3.9660 28.6690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4190 -2.8240 28.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3420 -2.5520 27.0940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7580 -6.7950 27.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4980 -0.0830 24.0590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4620 0.8570 26.3830 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0770 -0.0110 27.5390 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8 20 1 0\n 8 10 2 0\n 9 20 2 0\n 3 10 1 0\n 1 3 2 0\n 10 11 1 0\n 9 13 1 0\n 1 2 1 0\n 11 13 2 0\n 4 11 1 0\n 13 21 1 0\n 16 22 2 0\n 2 4 2 0\n 15 24 1 0\n 16 21 1 0\n 16 19 1 0\n 6 15 1 0\n 7 15 2 0\n 5 6 2 0\n 7 12 1 0\n 5 14 1 0\n 12 14 2 0\n 12 19 1 0\n 14 23 1 0\n 17 19 1 0\n 19 36 1 0\n 18 23 1 0\n 17 18 1 0\n 30 36 1 0\n 26 27 1 0\n 30 31 1 0\n 26 34 1 0\n 25 26 2 0\n 31 37 1 0\n 29 31 1 0\n 31 38 1 0\n 29 34 1 0\n 33 34 1 0\n 25 28 1 0\n 28 35 1 0\n 25 32 1 0\n 32 33 2 0\nM CHG 1 35 1\nM 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20.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6870 -0.1260 22.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4910 0.1020 20.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3200 0.9330 23.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8150 -1.1360 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5290 0.0990 21.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7010 0.5550 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 2.0170 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1750 -0.3900 22.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3460 0.4610 17.8300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2620 -0.3410 21.2840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0660 0.9080 20.7850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6630 2.0300 23.9990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1830 -4.7890 24.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3100 -4.4850 24.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1770 -5.0270 22.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4340 -4.6700 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1840 -2.4730 24.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6630 -3.8570 24.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2960 -5.0570 22.0580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4610 -4.3120 24.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7620 -1.8100 23.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4840 -4.6730 22.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9210 -1.9790 25.2520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8350 -2.3310 21.5890 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8 20 1 0\n 9 20 2 0\n 8 10 2 0\n 9 13 1 0\n 3 10 1 0\n 10 11 1 0\n 1 3 2 0\n 11 13 2 0\n 13 21 1 0\n 4 11 1 0\n 1 2 1 0\n 16 22 2 0\n 16 21 1 0\n 15 35 1 0\n 16 19 1 0\n 2 4 2 0\n 27 30 1 0\n 26 30 2 0\n 27 33 2 0\n 7 15 2 0\n 7 12 1 0\n 6 15 1 0\n 27 31 1 0\n 24 26 1 0\n 5 6 2 0\n 12 19 1 0\n 12 14 2 0\n 19 32 1 0\n 17 19 1 0\n 28 32 1 0\n 5 14 1 0\n 14 23 1 0\n 18 23 1 0\n 17 18 1 0\n 29 31 1 0\n 25 31 1 0\n 24 25 2 0\n 28 29 1 0\n 28 34 2 0\nM END\n","name":"EN300-35789_1_1_1","smiles":"O=C(Cn1cccnc1=O)NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21","pdb_info":"/media/pdbs/references_407_DVNSNHO.pdb","compound":8748,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG 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0 0 0 0 0 0 0 0 0 0\n 9.0070 1.9370 23.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1140 -0.5640 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8280 0.1180 17.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9860 -0.6680 21.3370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8540 0.2370 20.5170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3980 2.0100 23.3460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5020 -5.9560 22.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9000 -4.7900 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5750 -2.5150 24.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9530 -4.0980 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2630 -4.7620 25.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2810 -3.9810 24.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4550 -5.5440 23.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6460 -5.4060 22.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2970 -4.7630 24.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9350 -1.9820 23.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3080 -1.8800 25.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8090 -2.1910 21.0900 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8 20 1 0\n 9 20 2 0\n 8 10 2 0\n 9 13 1 0\n 3 10 1 0\n 10 11 1 0\n 1 3 2 0\n 11 13 2 0\n 13 21 1 0\n 16 22 2 0\n 4 11 1 0\n 15 35 1 0\n 1 2 1 0\n 16 21 1 0\n 16 19 1 0\n 7 15 2 0\n 6 15 1 0\n 7 12 1 0\n 2 4 2 0\n 5 6 2 0\n 24 31 2 0\n 24 30 1 0\n 12 14 2 0\n 12 19 1 0\n 5 14 1 0\n 14 23 1 0\n 19 33 1 0\n 17 19 1 0\n 31 32 1 0\n 25 30 2 0\n 26 33 1 0\n 18 23 1 0\n 17 18 1 0\n 25 32 1 0\n 29 32 1 0\n 26 29 1 0\n 26 34 2 0\n 28 29 1 0\n 27 29 1 0\n 27 28 1 0\nM END\n","name":"EN300-246440_1_1_1","smiles":"O=C(Nc1cncc2ccccc12)C1(NC(=O)C2(n3cncn3)CC2)CCOc2ccc(Cl)cc21","pdb_info":"/media/pdbs/references_408_PpY0IlP.pdb","compound":8689,"computed_set":"foldingathome-sprint-5-dimerP2rjZwA","computed_inspirations":[39139],"numerical_scores":{"DDG (kcal/mol)":-2.13,"dDDG (kcal/mol)":0.28,"_id":9757},"text_scores":{}},{"id":9758,"sdf_info":"CHO-MSK-a31cca77-4_1\n RDKit 3D\n\n 33 37 0 0 1 0 0 0 0 0999 V2000\n 2.8310 1.8900 20.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4240 0.9760 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3740 2.1830 19.7250 C 0 0 0 0 0 0 0 0 0 0 0 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0.7940 20.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0930 -0.0360 22.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7550 0.2590 20.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7840 1.1420 23.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1730 -0.8890 21.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8800 0.4330 21.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2280 0.8130 24.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8240 2.2180 24.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5960 -0.1240 23.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6060 0.1360 18.1300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5850 0.0240 21.7400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3650 1.1280 21.0200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2430 2.1380 23.9930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5520 -4.5800 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0620 -4.9200 25.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3720 -4.7300 24.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7520 -3.7010 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2170 -1.5680 23.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1260 -2.0850 24.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8340 -4.7110 23.9380 N 0 0 0 0 0 0 0 0 0 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0.2490 22.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7250 0.2090 20.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0270 1.4370 23.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4410 -0.9260 22.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0360 0.2890 21.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5220 1.4440 24.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9410 2.6590 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8310 0.2270 23.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2010 0.4430 18.5570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6580 -0.0810 21.9280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3920 0.8380 20.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3770 2.6850 23.2900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8660 -1.5340 25.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5210 -2.5320 28.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6790 -2.8060 27.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0960 -3.3630 27.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1420 -1.8610 28.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7140 -3.0040 25.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4790 -1.0460 23.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3190 -0.4610 27.8960 N 0 0 0 0 0 0 0 0 0 0 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9.1960 3.0030 22.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0600 0.5090 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9960 0.7200 17.5070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1570 0.2800 21.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0030 1.1590 20.2980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6770 2.9700 22.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1060 -3.5730 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8440 -5.6040 24.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6270 -6.6300 23.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9530 -6.6370 24.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2530 -5.9720 25.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6050 -0.8180 23.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1370 -1.0800 24.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9870 -4.7550 25.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6950 -2.3540 25.3400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6200 -3.7140 23.8510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9210 -6.7960 23.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1550 -4.9750 26.4340 F 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5100 -1.8160 21.2460 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8 20 1 0\n 9 20 2 0\n 8 10 2 0\n 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0 0 0 0 0 0 0 0 0 0 0\n 5.3470 0.5410 22.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6290 1.4080 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3050 0.3690 22.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2540 -0.9790 21.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 0.3390 18.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6380 -0.1280 19.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0650 0.6630 19.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9000 0.4520 20.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6140 0.0250 22.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1870 0.0480 20.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2680 1.2020 23.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6510 -0.8440 21.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3170 0.0690 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7810 0.7950 24.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1910 2.1840 24.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1850 -0.1680 23.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8520 -0.0460 18.2460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9600 -0.2760 21.8070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7460 0.7610 21.0580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6090 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