mirror of
https://github.com/rdkit/rdkit.git
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46 lines
1.4 KiB
Plaintext
46 lines
1.4 KiB
Plaintext
$RXN
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Marvin 040401140205
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1 1
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$MOL
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Mrv0541 04041402052D
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2 1 0 0 0 0 999 V2000
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-5.5295 -2.8964 0.0000 R# 0 0 0 0 0 0 0 0 0 1 0 0
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-4.8150 -2.4838 0.0000 N 0 0 0 0 0 0 0 0 0 2 0 0
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1 2 1 0 0 0 0
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V 2 amine
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M RGP 1 1 1
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M END
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$MOL
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Mrv0541 04041402052D
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11 11 0 0 0 0 999 V2000
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4.3161 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0296 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0256 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3136 -1.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5989 -2.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6006 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7377 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4546 -2.0298 0.0000 N 0 0 0 0 0 0 0 0 0 2 0 0
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5.7331 -0.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1667 -1.6133 0.0000 R# 0 0 0 0 0 0 0 0 0 1 0 0
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4.3172 -4.1066 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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5 6 2 0 0 0 0
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5 1 1 0 0 0 0
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3 7 1 0 0 0 0
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2 3 1 0 0 0 0
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7 8 1 0 0 0 0
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1 2 2 0 0 0 0
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7 9 2 0 0 0 0
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3 4 2 0 0 0 0
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8 10 1 0 0 0 0
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4 6 1 0 0 0 0
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1 11 1 0 0 0 0
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M RGP 2 10 1 11 2
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M END
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