fragmenstein/demo/mpro_mols/Mpro-x11159.mol
RDKit 3D
21 24 0 0 0 0 0 0 0 0999 V2000
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8.4570 0.2610 21.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 -0.3900 22.8300 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3260 -0.4460 22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0840 -1.1160 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4670 -1.0460 21.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1140 -0.2970 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3870 0.3590 23.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0020 0.2580 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3600 0.8450 24.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 0.3580 25.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1580 0.3970 23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0640 0.0010 19.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 0.5200 19.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 0.8710 18.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8540 0.6170 17.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7110 0.0510 18.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 0.7670 20.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9780 1.9210 21.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 1.9740 20.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 6
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 4 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 1 0
12 3 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
18 14 2 0
19 15 1 6
20 19 1 0
21 20 1 0
21 19 1 0
M END