fragmenstein/demo/mpro_mols/Mpro-x10626.mol
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
9.5910 1.1780 21.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4450 -0.0180 21.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4400 -0.7890 22.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9940 -0.0690 23.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3030 -0.8840 24.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7500 -1.3800 24.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1370 -2.1510 23.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0050 -1.2920 22.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8680 -0.2580 22.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4120 -0.7530 20.9640 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4310 -0.2290 20.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 0.2220 20.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8290 0.0690 22.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6650 -0.0940 18.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7860 0.4400 17.8460 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 0.8660 18.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 0.7930 19.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 6
4 3 1 0
4 5 1 1
6 5 1 0
7 6 1 0
8 7 1 0
9 3 1 0
9 8 1 1
9 4 1 0
10 2 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
M END