fragmenstein/demo/mpro_mols/Mpro-x1385.mol
x1385
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
6.8280 -2.6000 20.9940 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 -2.4680 18.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 -3.9670 19.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 -3.0580 19.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4390 -2.6370 23.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6980 -1.4730 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8770 -1.9580 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6030 -3.1010 24.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2770 -4.1810 25.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5890 -5.5370 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2680 -6.2720 26.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4780 -5.5040 27.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5480 -3.7470 23.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3610 -3.2620 22.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5580 -6.0900 28.5930 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.4060 -3.8590 26.6030 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 -3.3070 18.2770 R 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 4 1 0
3 4 2 0
1 6 1 0
5 7 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
1 14 1 0
13 14 1 0
12 15 1 0
9 16 1 0
12 16 1 0
2 17 1 0
M END