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view test-data/check.mol @ 9:a446ea7e2bc1 draft default tip

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 7ca965e469cce3951d22c854dc7b6cb2a3a4f9f6"
author bgruening
date Tue, 23 Mar 2021 13:48:35 +0000
parents a57de37f12c2
children
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Mrv1810 07121910172D          

  4  3  0  0  0  0            999 V2000
   -2.5038    0.4060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5038    1.2310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0065    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  4  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <MaxPenaltyScore>
5
> <IssueMessages>
molecule has a bond with an illegal stereo flag; InChI: Proton(s) added/removed; InChI: Omitted undefined stereo