mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
59 lines
2.1 KiB
Plaintext
59 lines
2.1 KiB
Plaintext
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RDKit 3D
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12 11 0 0 0 0 0 0 0 0999 V2000
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-1.3060 -0.4675 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1404 -0.1831 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8531 0.7802 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3596 0.2682 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3114 -1.5550 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3189 0.1064 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2933 -0.2964 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4860 0.1993 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4404 -1.1305 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7187 0.9044 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4255 1.7678 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0586 -0.3937 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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1 5 1 0
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1 6 1 0
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1 7 1 0
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2 8 1 0
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2 9 1 0
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3 10 1 0
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3 11 1 0
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4 12 1 0
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M END
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$$$$
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RDKit 3D
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12 11 0 0 0 0 0 0 0 0999 V2000
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-1.4738 0.2777 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2357 0.0330 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9172 -0.3796 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0584 -0.6091 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0152 1.1576 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0694 -0.6435 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1727 0.4938 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0776 0.9385 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3971 -0.7566 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1190 0.4718 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6141 -1.2269 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5774 0.2433 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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1 5 1 0
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1 6 1 0
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1 7 1 0
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2 8 1 0
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2 9 1 0
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3 10 1 0
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3 11 1 0
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4 12 1 0
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M END
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$$$$
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