fragmenstein/demo/mpro_mols/Mpro-x1402.mol
x1402
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
6.4540 -5.1920 21.7100 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6580 -3.6010 20.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 -4.7230 19.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -1.3250 25.6020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 -4.5640 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 -5.3770 24.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -6.4010 25.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 -3.8720 25.7460 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4010 -6.1400 22.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 -5.1960 26.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 -5.6160 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 -4.4260 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3840 -4.9660 22.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -3.8490 25.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -2.5950 26.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 -1.5950 25.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 -2.1570 25.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -5.3100 25.8660 S 0 0 1 0 0 0 0 0 0 0 0 0
8.2150 -3.4540 18.5660 R 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 5 1 0
3 5 2 0
1 9 1 0
6 11 1 0
9 11 1 0
6 12 1 0
1 13 1 0
12 13 1 0
8 14 1 0
14 15 2 0
15 16 1 0
4 17 1 0
8 17 1 0
16 17 2 0
6 18 1 0
7 18 2 0
10 18 2 0
18 14 1 6
2 19 1 0
M END