fragmenstein/demo/mpro_mols/Mpro-x3333.mol
x3333
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
4.6370 1.7210 18.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 0.8660 18.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 0.9560 17.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7880 -0.2010 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -1.6710 20.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 1.0150 21.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2370 -0.3510 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7850 0.7730 23.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -1.7560 21.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7340 -2.6450 18.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5960 -2.0300 21.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -1.2330 22.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -0.5540 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3910 -2.7310 19.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7480 -3.9910 19.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5320 0.1870 22.5960 S 0 0 2 0 0 0 0 0 0 0 0 0
7.4330 -5.5920 19.4550 R 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 7 1 0
5 7 1 0
9 5 1 6
9 11 1 0
11 12 1 0
9 13 1 0
5 14 1 0
10 14 2 0
14 15 1 0
6 16 2 0
8 16 2 0
16 12 1 6
13 16 1 0
15 17 1 0
M END