fragmenstein/demo/mpro_mols/Mpro-x1334.mol
x1334
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
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7.1360 -2.5360 18.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -4.1670 19.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7580 -6.0530 28.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5330 -3.1970 19.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 -2.6360 23.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4300 -3.3760 22.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 -3.7960 22.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6330 -3.0430 24.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3350 -4.1330 25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7900 -5.4460 25.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4740 -6.1750 26.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5790 -5.4750 27.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8930 -1.9680 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 -1.5650 21.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3170 -3.8740 26.4600 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7930 -3.2170 18.2140 R 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 5 1 0
3 5 2 0
1 7 1 0
6 8 1 0
7 8 1 0
6 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
4 13 1 0
12 13 2 0
6 14 1 0
1 15 1 0
14 15 1 0
10 16 1 0
13 16 1 0
2 17 1 0
M END