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Copy pathReducers-1596040145158645329.json
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Reducers-1596040145158645329.json
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7.0020 0.0090 19.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7670 -0.0210 21.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2210 -0.7270 22.8510 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.9400 0.1270 24.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1860 0.2730 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5290 0.5690 23.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4280 -0.1230 22.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9660 -1.1070 22.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6310 -1.4300 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7260 -0.7150 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 2 0\n 1 11 1 0\n 10 8 1 0\n 11 12 2 0\n 2 3 1 0\n 2 5 1 0\n 5 8 2 0\n 5 12 1 0\n 4 19 1 0\n 19 18 1 0\n 19 20 2 0\n 12 6 1 0\n 6 13 1 0\n 13 7 2 0\n 14 13 1 6\n 9 15 1 0\n 9 16 1 0\n 15 14 1 0\n 16 17 1 0\n 16 21 2 0\n 14 21 1 0\n 21 20 1 0\n 17 18 2 0\nM 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0 0 0 0\n 12.0660 -1.7720 22.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0870 -0.9040 22.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3090 -2.5400 22.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8320 -2.4960 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -1.5670 20.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9250 -0.3580 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5000 -0.1530 18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0830 0.8840 17.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3940 1.5020 19.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3630 2.3590 19.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8480 2.2480 21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2890 1.3330 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3010 0.4670 21.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8550 0.5250 20.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8660 3.1230 21.4450 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 15 1 0\n 1 16 1 0\n 15 14 1 0\n 16 8 2 0\n 16 17 1 0\n 2 3 1 0\n 3 4 1 0\n 4 7 2 0\n 4 13 1 0\n 7 9 1 0\n 13 6 1 0\n 13 12 2 0\n 5 19 1 0\n 5 20 1 0\n 19 10 2 0\n 19 18 1 0\n 20 21 2 0\n 20 25 1 0\n 6 14 1 0\n 9 11 2 0\n 11 12 1 0\n 17 18 2 0\n 17 25 1 0\n 25 24 2 0\n 21 22 1 0\n 22 23 2 0\n 22 26 1 0\n 23 24 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":356.12,"logp":2.48,"tpsa":80.42,"ha":26,"hacc":4,"hdon":2,"rots":6,"rings":3,"velec":134},{"id":28318,"smiles":"Cc1ccncc1NC(=O)Cc1cccc(O)c1","cmpd_id":4684,"prot_id":28264,"protein_code":"Mpro-x10359:ALP-POS-95b75b4d-2","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10359_0_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 6.7730 0.5300 17.5590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3920 0.8190 21.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5640 0.5720 20.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8610 0.6730 20.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7180 -0.7590 20.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4010 0.8880 25.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1980 1.3240 19.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6770 1.2220 17.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4160 -0.1080 18.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0030 -0.0750 19.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9590 -0.4470 21.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5640 -1.4670 22.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9300 -1.0260 22.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0700 -1.3540 21.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3160 -0.9050 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4420 -0.1310 23.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3090 0.1780 24.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0610 -0.2570 23.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 2 0\n 1 9 1 0\n 8 7 1 0\n 9 10 2 0\n 2 4 1 0\n 4 7 2 0\n 4 10 1 0\n 3 11 2 0\n 11 5 1 0\n 11 12 1 0\n 10 5 1 0\n 6 17 1 0\n 17 16 1 0\n 17 18 2 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\nM 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5.4160 1.4640 17.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0590 0.0650 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 -0.4170 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9110 -1.3750 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2190 -1.0640 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5430 0.1920 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5480 1.1520 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2730 3.5570 22.8880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.7940 4.7820 23.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1970 5.3000 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2310 0.8500 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 12 2 0\n 1 13 1 0\n 12 11 1 0\n 13 7 2 0\n 2 3 2 0\n 2 5 1 0\n 2 4 1 0\n 4 7 1 0\n 5 14 1 0\n 7 10 1 0\n 14 22 1 0\n 14 15 2 0\n 19 6 1 1\n 6 18 1 0\n 18 17 1 0\n 18 22 2 0\n 19 8 1 0\n 19 20 1 0\n 10 11 2 0\n 8 21 1 0\n 21 20 1 0\n 21 9 2 0\n 15 16 1 0\n 16 17 2 0\nM 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0 0\n 5.5290 1.1900 17.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0210 1.4000 19.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6760 0.7910 20.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9810 1.2080 22.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1290 1.5420 23.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8680 1.5850 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6780 -0.7800 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1470 0.2110 23.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4900 0.5560 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3870 -0.0940 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9210 -1.1070 22.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5870 -1.4630 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0\n 1 7 1 0\n 7 5 1 0\n 7 3 2 0\n 9 11 1 0\n 9 14 2 0\n 5 2 1 6\n 5 18 1 0\n 4 22 1 0\n 22 21 1 0\n 22 23 2 0\n 18 19 2 0\n 18 23 1 0\n 6 11 2 0\n 6 12 1 0\n 12 13 2 0\n 8 10 1 0\n 8 15 1 0\n 8 14 1 0\n 10 17 2 0\n 14 13 1 0\n 15 16 2 0\n 17 16 1 0\n 19 20 1 0\n 20 21 2 0\nM 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0\n 6.7080 -0.1610 19.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0760 -0.2000 18.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4300 1.2480 17.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9340 1.3800 18.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8100 2.1850 19.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3740 2.2680 20.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0350 1.5840 21.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1300 0.8090 21.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6040 0.6660 20.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5040 -1.5720 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 12 1 0\n 1 11 1 0\n 11 3 2 0\n 11 10 1 0\n 12 13 1 0\n 12 20 2 0\n 2 4 1 0\n 2 5 2 0\n 2 21 1 0\n 5 7 1 0\n 21 9 2 0\n 7 8 2 0\n 6 13 2 0\n 6 14 1 0\n 14 15 2 0\n 8 9 1 0\n 9 10 1 0\n 20 15 1 0\n 20 19 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\nM 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7.0020 0.0090 19.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7670 -0.0210 21.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2210 -0.7270 22.8510 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.9400 0.1270 24.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1860 0.2730 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5290 0.5690 23.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4280 -0.1230 22.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9660 -1.1070 22.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6310 -1.4300 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7260 -0.7150 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 2 0\n 1 11 1 0\n 10 8 1 0\n 11 12 2 0\n 2 3 1 0\n 2 5 1 0\n 5 8 2 0\n 5 12 1 0\n 4 19 1 0\n 19 18 1 0\n 19 20 2 0\n 12 6 1 0\n 6 13 1 0\n 13 7 2 0\n 14 13 1 6\n 9 15 1 0\n 9 16 1 0\n 15 14 1 0\n 16 17 1 0\n 16 21 2 0\n 14 21 1 0\n 21 20 1 0\n 17 18 2 0\nM 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0 0 0 0\n 12.0660 -1.7720 22.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0870 -0.9040 22.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3090 -2.5400 22.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8320 -2.4960 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -1.5670 20.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9250 -0.3580 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5000 -0.1530 18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0830 0.8840 17.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3940 1.5020 19.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3630 2.3590 19.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8480 2.2480 21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2890 1.3330 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3010 0.4670 21.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8550 0.5250 20.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8660 3.1230 21.4450 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 15 1 0\n 1 16 1 0\n 15 14 1 0\n 16 8 2 0\n 16 17 1 0\n 2 3 1 0\n 3 4 1 0\n 4 7 2 0\n 4 13 1 0\n 7 9 1 0\n 13 6 1 0\n 13 12 2 0\n 5 19 1 0\n 5 20 1 0\n 19 10 2 0\n 19 18 1 0\n 20 21 2 0\n 20 25 1 0\n 6 14 1 0\n 9 11 2 0\n 11 12 1 0\n 17 18 2 0\n 17 25 1 0\n 25 24 2 0\n 21 22 1 0\n 22 23 2 0\n 22 26 1 0\n 23 24 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":356.12,"logp":2.48,"tpsa":80.42,"ha":26,"hacc":4,"hdon":2,"rots":6,"rings":3,"velec":134},{"id":28318,"smiles":"Cc1ccncc1NC(=O)Cc1cccc(O)c1","cmpd_id":4684,"prot_id":28264,"protein_code":"Mpro-x10359:ALP-POS-95b75b4d-2","mol_type":"PR","molecule_protein":"/media/pdbs/Mpro-x10359_0_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 6.7730 0.5300 17.5590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3920 0.8190 21.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5640 0.5720 20.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8610 0.6730 20.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7180 -0.7590 20.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4010 0.8880 25.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1980 1.3240 19.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6770 1.2220 17.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4160 -0.1080 18.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0030 -0.0750 19.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9590 -0.4470 21.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5640 -1.4670 22.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9300 -1.0260 22.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0700 -1.3540 21.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3160 -0.9050 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4420 -0.1310 23.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3090 0.1780 24.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0610 -0.2570 23.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 2 0\n 1 9 1 0\n 8 7 1 0\n 9 10 2 0\n 2 4 1 0\n 4 7 2 0\n 4 10 1 0\n 3 11 2 0\n 11 5 1 0\n 11 12 1 0\n 10 5 1 0\n 6 17 1 0\n 17 16 1 0\n 17 18 2 0\n 12 13 1 0\n 13 14 2 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\nM 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5.4160 1.4640 17.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0590 0.0650 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 -0.4170 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9110 -1.3750 22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2190 -1.0640 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5430 0.1920 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5480 1.1520 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2730 3.5570 22.8880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.7940 4.7820 23.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1970 5.3000 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2310 0.8500 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 12 2 0\n 1 13 1 0\n 12 11 1 0\n 13 7 2 0\n 2 3 2 0\n 2 5 1 0\n 2 4 1 0\n 4 7 1 0\n 5 14 1 0\n 7 10 1 0\n 14 22 1 0\n 14 15 2 0\n 19 6 1 1\n 6 18 1 0\n 18 17 1 0\n 18 22 2 0\n 19 8 1 0\n 19 20 1 0\n 10 11 2 0\n 8 21 1 0\n 21 20 1 0\n 21 9 2 0\n 15 16 1 0\n 16 17 2 0\nM 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20.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8300 0.9190 18.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1790 0.5730 19.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4210 0.9600 21.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2750 1.7050 20.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9160 2.0630 19.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6890 1.6810 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8810 1.2400 23.2310 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 1 6 1 0\n 6 8 2 0\n 6 14 1 0\n 3 20 2 0\n 20 5 1 0\n 20 21 1 0\n 5 12 1 0\n 5 15 1 0\n 12 10 2 0\n 12 13 1 0\n 15 16 1 0\n 8 10 1 0\n 14 13 2 0\n 7 9 1 0\n 7 23 1 0\n 7 21 1 0\n 9 11 2 0\n 23 22 2 0\n 23 24 1 0\n 11 22 1 0\n 22 27 1 0\n 16 17 2 0\n 16 19 1 0\n 17 28 1 0\n 19 18 2 0\n 28 18 1 0\n 27 26 2 0\n 24 25 2 0\n 25 26 1 0\nM 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