fragmenstein/demo/mpro_mols/Mpro-x3115.mol
x3115
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
7.3710 -1.4460 21.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0450 -4.4970 20.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 -2.3330 21.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1570 -3.8770 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 1.6050 22.9690 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8760 1.2670 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 -2.4980 21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 0.3060 17.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8940 4.9810 22.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 -0.0680 21.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9690 0.9870 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5340 2.8050 23.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9170 3.9920 22.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2990 6.2190 22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2570 0.2250 20.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8530 -0.1270 18.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 1.1020 17.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 1.4890 18.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 1.0390 20.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6210 -1.6340 22.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8200 -1.6290 21.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0250 -1.7360 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0700 -1.8640 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8630 -1.9050 24.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6510 -1.7790 23.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4060 -1.8630 24.5400 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6080 -1.9330 23.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5120 -3.0550 25.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5260 -0.5650 25.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -3.7480 18.8830 R 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
1 7 1 0
3 7 2 0
4 7 1 0
1 10 1 0
5 11 1 0
6 11 2 0
10 11 1 1
5 12 1 0
9 13 1 0
12 13 1 0
9 14 1 0
10 15 1 0
8 16 2 0
15 16 1 0
8 17 1 0
17 18 2 0
15 19 2 0
18 19 1 0
1 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
20 25 1 0
24 25 2 0
23 26 1 0
26 27 1 6
26 28 1 0
26 29 1 0
2 30 1 0
M END