com.actelion.research.chem.contrib.test.test-diastereo.sdf Maven / Gradle / Ivy
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testDiaID-diastereo.cdx
ChemDraw04221009512D
15 14 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
5 4 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
6 5 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
6 5 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
6 5 0 0 0 0 0 0 0 0999 V2000
-1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 5 1 1
3 6 1 6
M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
14 15 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
14 15 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
7 7 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
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6 1 1 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
8 8 0 0 0 0 0 0 0 0999 V2000
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6 7 1 1
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
8 8 0 0 0 0 0 0 0 0999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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4 5 1 0
5 6 1 0
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6 7 1 1
3 8 1 6
M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
10 10 0 0 0 0 0 0 0 0999 V2000
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-0.0010 0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
13 13 0 0 0 0 0 0 0 0999 V2000
-0.0430 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
11 11 0 0 0 0 0 0 0 0999 V2000
-0.9772 -0.6787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
12 12 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
14 15 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
11 11 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
15 15 0 0 0 0 0 0 0 0999 V2000
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
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M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
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-1.0705 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -1.6525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 0.8253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 7 2 0
5 1 1 0
6 1 2 0
7 6 1 0
8 5 2 0
9 3 1 0
10 2 1 0
11 7 1 0
12 5 1 0
3 4 1 0
M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
12 12 0 0 0 0 0 0 0 0999 V2000
0.0022 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -1.2353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 1 2 0
4 1 1 0
5 8 1 0
6 1 1 0
7 4 2 0
8 6 2 0
9 2 1 0
10 5 1 0
11 12 1 0
12 4 1 0
5 2 2 0
M END
$$$$
testDiaID-diastereo.cdx
ChemDraw04221009512D
13 13 0 0 0 0 0 0 0 0999 V2000
0.3579 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -0.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 1.2353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 2 0
6 3 2 0
7 4 1 0
8 2 1 0
9 3 1 0
10 7 2 0
11 7 1 0
12 8 1 0
13 11 1 0
6 10 1 0
M END
$$$$