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Copy pathreaction_centerslist.rdf
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91 lines (79 loc) · 2.9 KB
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$RDFILE 1
$DATM 10/08/19 14:44
$RFMT
$RXN
Mrv1918 100820191444
1 1
$MOL
Mrv1918 10081914442D
8 8 0 0 0 0 999 V2000
-2.5125 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
-1.8580 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-1.9657 0.3497 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
-3.2747 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0
-2.8356 1.4834 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
-4.1446 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
-3.3824 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
-2.7279 0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
2 1 1 0 0 0 0
8 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
M END
$MOL
Mrv1918 10081914442D
6 5 0 0 0 0 999 V2000
3.4179 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
3.8304 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
3.4179 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
3.8304 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0
4.6554 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
2.5929 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
1 6 2 0 0 0 0
1 4 1 0 0 0 0
1 2 1 0 0 0 0
2 5 2 0 0 0 0
2 3 1 0 0 0 0
M END
$RFMT
$RXN
Mrv1918 100820191446
1 1
$MOL
Mrv1918 10081914462D
8 7 0 0 0 0 999 V2000
-2.5125 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
-1.8580 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-1.9657 0.3497 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
-3.2747 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0
-2.8356 1.4834 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
-4.1446 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
-3.3824 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
-2.7279 0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
8 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
M END
$MOL
Mrv1918 10081914462D
6 5 0 0 0 0 999 V2000
3.4179 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
3.8304 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
3.4179 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
3.8304 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0
4.6554 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
2.5929 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
1 6 2 0 0 0 0
1 4 1 0 0 0 0
1 2 1 0 0 0 0
2 5 2 0 0 0 0
2 3 1 0 0 0 0
M END