fragmenstein/demo/mpro_mols/Mpro-x2971.mol
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
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8.5060 0.0060 21.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1700 -0.0230 18.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 0.5920 17.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 1.3010 17.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 1.4180 18.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 0.7890 20.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5020 -0.5860 22.7740 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1690 -1.8930 22.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6690 -1.7380 22.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2350 -0.8790 23.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4640 0.4310 23.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9580 0.1870 23.9510 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1540 1.4520 24.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6230 2.7530 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6890 3.7970 24.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5530 5.3640 24.2860 S 0 0 1 0 0 0 0 0 0 0 0 0
10.1690 6.0470 25.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7710 5.7420 23.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2490 5.5190 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 2 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 11 1 0
16 15 1 0
16 17 1 6
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 20 2 0
20 23 1 6
M END