fragmenstein/demo/mpro_mols/Mpro-x1119.mol
x1119
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
21.1660 7.6050 22.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7000 6.5140 23.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2260 2.1600 25.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3210 6.2990 24.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9000 3.4560 26.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3890 2.4120 24.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8650 5.2320 25.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9480 4.6630 28.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7830 4.3100 24.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1490 4.5550 23.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6360 5.6130 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8750 4.3600 27.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6200 4.9780 26.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4740 5.9660 26.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5730 6.3140 27.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7900 5.6440 28.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3430 2.9600 25.4840 S 0 0 1 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 2 0
4 7 1 0
7 9 2 0
9 10 1 0
2 11 1 0
10 11 2 0
5 12 1 0
8 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
8 16 1 0
15 16 2 0
3 17 2 0
17 5 1 1
6 17 2 0
9 17 1 0
M END