fragmenstein/demo/mpro_mols/Mpro-x11212.mol
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
11.8310 0.2370 22.7280 Br 0 0 0 0 0 0 0 0 0 0 0 0
10.2050 -0.1920 21.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0210 -1.4790 21.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8150 -1.8010 20.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3250 -3.0590 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4130 -4.1670 20.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2280 0.7840 21.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0150 0.4560 21.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8120 -0.8450 20.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -1.4260 20.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 -2.7440 19.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0160 -3.5200 19.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -0.7380 19.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 0.3470 18.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 1.3010 18.9000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 2.0150 17.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 1.6050 17.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 0.4710 18.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0950 -3.2520 18.4280 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
5 6 1 1
7 2 1 0
8 7 2 0
9 8 1 0
9 4 2 0
10 9 1 0
11 10 1 0
11 5 1 0
12 11 2 0
13 10 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 14 2 0
18 17 1 0
5 19 1 0
M END