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rwst/chalcograne.mol

Created May 24, 2012 09:38
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molfile with 3d coordinates
Raw
chalcograne.mol
C10H16O2
Wdcorina 05241211323D 1 1.00000 0.00000 0
CORINA 3.44 0000 14.05.2008
27 28 0 0 0 0 999 V2000
-0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -0.5109 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3065 -0.0876 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -0.1944 1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -2.0600 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -2.3751 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 -1.1044 2.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2111 -1.4605 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -0.5337 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -0.5023 3.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -0.5169 3.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 -2.4169 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 -2.4864 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -2.5485 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -3.2381 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -2.5095 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.2253 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1551 -0.9703 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 0.4618 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -1.3812 4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 0.4077 4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
M END
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