Mercurial > repos > bgruening > eden_toolbox
diff test-data/3_molecules.sdf @ 0:99091a5d5c84 draft
Uploaded
| author | bgruening |
|---|---|
| date | Wed, 04 Sep 2013 05:10:04 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/3_molecules.sdf Wed Sep 04 05:10:04 2013 -0400 @@ -0,0 +1,350 @@ + + Chemfp + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8374 0.8238 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