mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
57 lines
1.4 KiB
Plaintext
57 lines
1.4 KiB
Plaintext
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RDKit 2D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 22 22 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 3.000000 0.000000 0.000000 0
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M V30 2 C 1.500000 0.000000 0.000000 0
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M V30 3 C 0.750000 1.299038 0.000000 0
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M V30 4 C 1.500000 2.598076 0.000000 0
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M V30 5 C 3.000000 2.598076 0.000000 0
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M V30 6 C 3.750000 3.897114 0.000000 0
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M V30 7 C 3.000000 5.196152 0.000000 0
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M V30 8 C 5.250000 3.897114 0.000000 0
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M V30 9 C 6.000000 5.196152 0.000000 0
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M V30 10 C 7.500000 5.196152 0.000000 0
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M V30 11 C 8.250000 6.495191 0.000000 0
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M V30 12 C 7.500000 7.794229 0.000000 0
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M V30 13 C 9.750000 6.495191 0.000000 0
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M V30 14 C 10.500000 5.196152 0.000000 0
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M V30 15 O 9.750000 3.897114 0.000000 0
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M V30 16 O 12.000000 5.196152 0.000000 0
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M V30 17 C -0.750000 1.299038 0.000000 0
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M V30 18 C -2.159539 1.812068 0.000000 0
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M V30 19 C -0.489528 2.776250 0.000000 0
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M V30 20 C -1.500000 0.000000 0.000000 0
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M V30 21 C -0.750000 -1.299038 0.000000 0
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M V30 22 C 0.750000 -1.299038 0.000000 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 2
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M V30 2 2 2 3
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M V30 3 1 3 4
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M V30 4 2 4 5
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M V30 5 1 5 6
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M V30 6 1 6 7
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M V30 7 2 6 8
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M V30 8 1 8 9
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M V30 9 2 9 10
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M V30 10 1 10 11
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M V30 11 1 11 12
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M V30 12 2 11 13
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M V30 13 1 13 14
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M V30 14 1 14 15
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M V30 15 2 14 16
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M V30 16 1 3 17
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M V30 17 1 17 18
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M V30 18 1 17 19
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M V30 19 1 17 20
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M V30 20 1 20 21
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M V30 21 1 21 22
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M V30 22 1 22 2
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M V30 END BOND
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M V30 END CTAB
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M END
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