fragmenstein/demo/mpro_mols/Mpro-x3113.mol
x3113
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
7.5860 -1.4020 21.7810 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1590 -4.4230 20.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 -2.1890 21.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1600 -3.8450 21.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 1.7380 22.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2300 1.2090 20.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 -2.4140 21.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 0.3180 17.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8400 4.1080 22.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2130 0.0140 21.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3270 1.0340 21.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 2.7300 23.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6050 2.1080 23.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7000 3.1040 23.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1310 4.7070 22.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 0.2840 20.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1380 -0.0610 18.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 1.0480 17.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 1.4240 18.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 1.0320 20.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 -1.6490 22.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0250 -1.7000 21.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2280 -1.8490 22.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2720 -1.9590 23.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0680 -1.9410 24.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.7790 23.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6100 -1.9850 24.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8040 -2.2030 23.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6310 -3.1050 25.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8130 -0.6380 25.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1070 -3.7410 18.9590 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
12 13 1 0
9 14 1 0
13 14 1 0
9 15 1 0
10 16 1 0
8 17 2 0
16 17 1 0
8 18 1 0
18 19 2 0
16 20 2 0
19 20 1 0
1 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
21 26 1 0
25 26 2 0
24 27 1 0
27 28 1 6
27 29 1 0
27 30 1 0
2 31 1 0
M END