Mercurial > repos > bgruening > ctb_im_cluster_butina
view test-data/hits-17.sdf @ 0:ad2b25cca758 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:23:57 -0400 |
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| children |
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Mpro-x0072_0 RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 -4.3410 26.0680 S 0 0 1 0 0 0 0 0 0 0 0 0 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 13 12 2 0 10 11 2 0 11 12 1 0 M END $$$$ Mpro-x0104_0 RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 5.7360 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0740 5.3880 23.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4920 4.6500 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2100 2.3170 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5720 1.3010 24.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2360 0.3380 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0300 -1.0620 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8800 -1.8120 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9290 -1.1860 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 0.1820 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 0.9460 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 15 10 2 0 15 14 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 M END $$$$ Mpro-x0107_0 RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 10.1640 -0.7840 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5870 0.8590 20.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0140 -0.7980 21.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -0.2650 18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 0.2590 17.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.8610 18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 0.4250 20.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 10 9 2 0 10 11 1 0 7 8 2 0 8 9 1 0 M END $$$$ Mpro-x0161_0 RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 11.6590 -1.5020 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 -1.6370 23.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0730 -0.5250 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2180 -0.6570 23.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4200 0.8490 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1700 0.9830 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 2.2400 24.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2700 3.3430 23.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5120 3.2070 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0850 1.9560 23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5430 4.9880 23.8640 S 0 0 2 0 0 0 0 0 0 0 0 0 11.5270 6.0050 23.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2430 5.3260 25.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 5.0760 22.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 10 9 2 0 7 8 2 0 8 9 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 6 M END $$$$ Mpro-x0195_0 RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 9.9350 -0.5190 25.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 -0.4990 24.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4740 -1.6890 23.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6970 -1.6430 22.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6710 -0.5150 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9220 0.8320 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 2.0460 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7890 3.2420 22.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 3.2030 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9850 2.0060 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6830 0.7970 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6120 4.7160 23.9110 S 0 0 2 0 0 0 0 0 0 0 0 0 10.1620 4.6860 25.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3350 4.6900 23.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5660 6.0820 23.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 11 6 2 0 11 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 1 M END $$$$ Mpro-x0305_0 RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0630 -0.5050 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 0.2510 25.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9300 -0.2520 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 -1.3900 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3650 -1.8190 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5050 -1.0870 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4250 -1.5160 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1170 -1.8210 20.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7970 0.0400 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0140 0.4250 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 11 10 2 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 M END $$$$ Mpro-x0354_0 RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.6750 29.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -1.8280 28.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 0.4280 28.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8910 -1.7080 26.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 0.5000 28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7460 1.6860 28.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -0.6910 27.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3620 -0.4870 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -1.6150 25.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7190 -2.6420 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 -1.4200 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5520 -1.3130 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7390 -0.2970 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6020 -0.3790 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 9 1 0 4 7 1 0 9 8 1 0 3 10 2 0 10 5 1 0 10 11 1 0 7 5 1 0 5 8 1 0 6 11 1 0 6 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 18 17 2 0 14 15 2 0 15 16 1 0 15 17 1 0 M END $$$$ Mpro-x0387_0 RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 -5.0400 26.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 -2.7840 24.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2030 -0.0890 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2070 -1.2250 22.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7550 -1.8900 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -4.4830 25.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 13 1 0 3 4 1 0 13 12 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 11 10 1 0 9 10 1 0 M END $$$$ Mpro-x0434_0 RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7480 -0.7020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9040 -1.0710 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0060 0.6220 24.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 0.1450 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -0.8400 20.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -0.1210 19.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 0.4820 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 1.1640 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 1.1840 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 0.5890 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 -0.0560 18.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 10 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 9 8 2 0 6 7 2 0 7 8 1 0 11 12 2 0 11 16 1 0 12 13 1 0 16 15 2 0 13 14 2 0 14 15 1 0 M END $$$$ Mpro-x0540_0 RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 1.1700 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 2.7610 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 1 0 13 12 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 11 10 2 0 8 9 2 0 9 10 1 0 13 14 1 0 13 18 1 0 14 15 1 0 18 17 1 0 15 16 1 0 16 17 1 0 M END $$$$ Mpro-x0678_0 RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 9.3830 0.8760 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 0.1360 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9190 -0.3100 23.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4420 -1.3750 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 -1.5510 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9210 -0.5420 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 -0.5680 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -0.3690 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 0.0670 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 0.8930 17.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 0.2980 17.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -0.1160 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 4 3 1 1 10 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 9 8 1 0 6 7 1 0 7 8 1 0 11 12 2 0 11 16 1 0 12 13 1 0 16 15 2 0 13 14 2 0 14 15 1 0 M END $$$$ Mpro-x0874_0 RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 10.3170 3.0110 22.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8030 -1.1880 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.4540 23.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1510 -0.5360 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1570 0.3870 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4110 0.1800 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2160 -1.2120 21.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 -1.5290 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 6 4 5 1 0 4 8 1 0 5 6 1 0 8 7 1 0 8 9 1 6 6 7 1 0 9 10 1 0 9 13 2 0 10 11 2 0 13 12 1 0 11 12 1 0 M END $$$$ Mpro-x0946_0 RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 9.5010 5.0330 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5900 0.9820 23.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3470 5.0850 25.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3510 1.0470 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7070 6.0420 23.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 2.3190 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 3.5080 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7250 3.3780 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2860 2.1310 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3900 -0.7680 22.6610 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 5.0300 23.9710 S 0 0 2 0 0 0 0 0 0 0 0 0 11 1 1 6 11 3 2 0 11 5 2 0 11 7 1 0 2 4 2 0 2 9 1 0 2 10 1 0 4 6 1 0 9 8 2 0 6 7 2 0 7 8 1 0 M END $$$$ Mpro-x0995_0 RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 3.7850 2.0230 19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -0.7710 19.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 -0.5440 18.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 0.4610 17.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 1.3160 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 7 6 2 0 4 5 2 0 5 6 1 0 M END $$$$ Mpro-x1077_0 RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 9.9560 1.4220 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8170 0.4550 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 -5.9270 25.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 -0.6980 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 -1.8400 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 -0.5990 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5930 -4.0990 25.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 -1.7100 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5130 -2.9150 24.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -2.9020 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9660 -5.9220 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 -4.8000 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 4 1 0 4 5 2 0 4 6 1 0 3 13 1 0 3 14 1 0 13 12 1 0 14 15 1 0 5 10 1 0 6 8 2 0 10 9 2 0 8 9 1 0 7 9 1 0 7 11 1 0 7 15 1 0 11 12 1 0 M END $$$$ Mpro-x1093_0 RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 10 1 0 4 6 1 0 10 8 1 0 3 11 2 0 11 5 1 0 11 12 1 0 6 5 1 0 5 8 1 0 7 14 1 0 7 15 1 0 14 13 2 0 15 9 2 0 15 19 1 0 9 16 1 0 16 17 2 0 12 13 1 0 13 19 1 0 19 18 2 0 17 18 1 0 M END $$$$ Mpro-x1249_0 RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 2 0 2 8 1 0 4 7 1 0 8 15 1 0 8 18 1 0 7 9 2 0 7 14 1 0 5 12 3 0 12 11 1 0 6 16 1 0 6 17 1 0 16 15 1 0 17 18 1 0 9 10 1 0 14 13 2 0 10 11 2 0 11 13 1 0 M END $$$$