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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
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RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -1.7537 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5736 -1.2902 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -4.2246 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 2 0
12 2 1 0
12 5 1 0
M CHG 1 6 1
M RGP 3 1 1 7 2 9 3
V 1 *
V 7 *
V 9 *
M END
$$$$
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 1 1 0
9 4 1 0
M CHG 1 5 1
M END
$$$$
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -1.7537 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 1 1 0
10 4 1 0
M CHG 1 5 1
M END
$$$$
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