fragmenstein/demo/mpro_mols/Mpro-7jyc.mol
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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13.6580 6.7220 23.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5640 8.1250 23.3560 S 0 0 2 0 0 0 0 0 0 0 0 0
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11.2450 9.7780 25.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5040 -2.2890 20.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6160 -1.3580 19.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 -0.0520 20.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2350 0.6820 18.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5730 -3.7350 20.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4370 -4.4650 19.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 -5.0140 21.5950 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 -5.8260 21.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6910 -5.1690 22.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -6.0950 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 -4.4340 20.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 1 0
5 4 1 0
6 4 1 0
7 5 1 0
8 6 1 0
9 8 1 0
9 7 1 0
4 10 1 1
11 10 1 1
12 11 2 0
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14 11 1 0
14 15 1 1
16 14 1 0
17 14 1 0
18 1 1 0
19 18 1 6
20 19 1 0
20 21 1 1
22 20 1 0
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25 24 2 0
26 24 1 0
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29 28 1 6
30 27 1 6
30 29 1 0
31 30 1 0
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31 32 1 1
33 31 1 0
28 34 1 1
35 34 2 0
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37 38 1 6
39 38 1 0
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41 40 1 0
43 42 1 1
43 37 1 0
46 45 1 1
47 46 1 0
48 46 1 0
48 47 1 0
49 44 2 0
49 45 1 0
49 43 1 0
M END