1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
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OCCC seed 42
RDKit 3D
12 11 0 0 0 0 0 0 0 0999 V2000
1.8836 -0.8171 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 0.1322 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -0.0564 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.0364 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -0.3454 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 0.0048 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 1.1689 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 0.7410 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -1.0218 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 1.0170 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -0.1359 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -0.7238 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
1 5 1 0
2 6 1 0
2 7 1 0
3 8 1 0
3 9 1 0
4 10 1 0
4 11 1 0
4 12 1 0
M END
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