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4613d1a123
* Fixes #1950 * Changes from review: - replace MolAtomList with MolAtomQuery - support MRV SMA as well
43 lines
1.1 KiB
Plaintext
43 lines
1.1 KiB
Plaintext
$RXN
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Mrv1805 071301181400
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2 1
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$MOL
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Mrv1805 07131814002D
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3 2 1 0 0 0 999 V2000
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2.0546 0.6489 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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1.2307 0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
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0.6473 0.0223 0.0000 L 0 0 0 0 0 0 0 0 0 3 0 0
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2 1 1 0 0 0 0
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3 2 7 0 0 0 0
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3 F 2 6 7
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M ALS 3 2 F C N
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M END
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$MOL
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Mrv1805 07131814002D
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2 1 0 0 0 0 999 V2000
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4.8875 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
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4.0625 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
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2 1 1 0 0 0 0
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M END
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$MOL
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Mrv1805 07131814002D
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4 3 1 0 0 0 999 V2000
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12.1057 0.3043 0.0000 L 0 0 0 0 0 0 0 0 0 3 0 0
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11.2807 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
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10.8682 1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
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10.0432 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
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1 2 7 0 0 0 0
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2 3 1 0 0 0 0
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3 4 1 0 0 0 0
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1 F 2 6 7
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M ALS 1 3 F H C N
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M END
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