mirror of
https://github.com/rdkit/rdkit.git
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129 lines
4.3 KiB
Plaintext
129 lines
4.3 KiB
Plaintext
Structure1
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csChFnd70/05230312262D
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5 4 0 0 0 0 0 0 0 0999 V2000
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1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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M END
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> <ID> (3)
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Lig1
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$$$$
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Structure1
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csChFnd70/05230312262D
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6 5 0 0 0 0 0 0 0 0999 V2000
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1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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3 6 1 0 0 0 0
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M END
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> <ID> (4)
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Lig2
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$$$$
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Structure1
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csChFnd70/05230312262D
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7 6 0 0 0 0 0 0 0 0999 V2000
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1.2124 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 3.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 2.0977 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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3 6 1 0 0 0 0
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3 7 1 0 0 0 0
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M END
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> <ID> (5)
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Lig3
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$$$$
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Structure1
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csChFnd70/05230312262D
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7 6 0 0 0 0 0 0 0 0999 V2000
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1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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3 6 1 0 0 0 0
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6 7 1 0 0 0 0
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M END
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> <ID> (6)
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Lig4
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$$$$
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Structure1
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csChFnd70/05230312262D
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8 7 0 0 0 0 0 0 0 0999 V2000
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1.2124 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 1.3977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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2.4249 3.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 2.0977 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0581 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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3 6 1 0 0 0 0
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6 7 1 0 0 0 0
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3 8 1 0 0 0 0
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M END
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> <ID> (7)
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Lig5
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$$$$
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Structure1
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csChFnd70/05230312262D
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8 7 0 0 0 0 0 0 0 0999 V2000
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1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8477 2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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2 4 2 0 0 0 0
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1 5 1 0 0 0 0
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3 6 1 0 0 0 0
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6 7 1 0 0 0 0
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6 8 1 0 0 0 0
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M END
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> <ID> (8)
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Lig6
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