fragmenstein/demo/mpro_mols/Mpro-x11204.mol
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
10.7060 -0.4720 23.3430 Br 0 0 0 0 0 0 0 0 0 0 0 0
9.1160 -1.3710 22.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1560 -2.2500 21.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 -2.9970 21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8000 -4.1100 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 -5.2310 21.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 -4.3810 20.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 -5.1880 20.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 -3.6350 21.7050 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8560 -2.8290 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9720 -1.1840 23.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.9210 23.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -1.7290 24.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -2.4080 24.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 -0.7260 25.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 -0.5140 26.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3210 -3.5780 18.7750 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 5 1 0
8 7 2 0
9 7 1 0
10 9 1 0
10 4 2 0
11 2 1 0
12 11 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
5 17 1 0
M END