1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63
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Minimal example derived from CHEBI:60197
Mrv0541 03051505372D
25 32 0 0 0 0 999 V2000
-1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
15 1 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
20 2 1 0 0 0 0
18 2 2 0 0 0 0
3 4 2 0 0 0 0
4 12 1 0 0 0 0
16 4 1 0 0 0 0
5 6 1 0 0 0 0
12 5 2 0 0 0 0
19 5 1 0 0 0 0
6 7 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 22 2 0 0 0 0
23 8 1 0 0 0 0
13 8 1 0 0 0 0
9 22 1 0 0 0 0
14 9 2 0 0 0 0
24 9 1 0 0 0 0
10 11 2 0 0 0 0
14 10 1 0 0 0 0
25 10 1 0 0 0 0
21 13 1 0 0 0 0
18 15 1 0 0 0 0
16 19 2 0 0 0 0
17 23 2 0 0 0 0
25 24 1 0 0 0 0
20 21 1 0 0 0 0
12 21 8 0 0 0 0
14 21 8 0 0 0 0
M END
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