debug db2 21 mol2 3 smi 208982

FAIL FDEDMO.xaa.db2.gz 7547

FAIL FDEDMO.xab.db2.gz 7830

FAIL FDEDMO.xac.db2.gz 7740

FAIL FDEDMO.xad.db2.gz 7907

FAIL FDEDMO.xae.db2.gz 7795

FAIL FDEDMO.xaf.db2.gz 7598

FAIL FDEDMO.xag.db2.gz 7621

FAIL FDEDMO.xah.db2.gz 7669

FAIL FDEDMO.xai.db2.gz 7702

FAIL FDEDMO.xaj.db2.gz 7550

FAIL FDEDMO.xak.db2.gz 7639

FAIL FDEDMO.xal.db2.gz 7783

FAIL FDEDMO.xam.db2.gz 7749

FAIL FDEDMO.xan.db2.gz 7671

FAIL FDEDMO.xao.db2.gz 7544

FAIL FDEDMO.xap.db2.gz 7171

FAIL FDEDMO.xaq.db2.gz 7605

FAIL FDEDMO.xar.db2.gz 7604

FAIL FDEDMO.xas.db2.gz 7402

FAIL FDEDMO.xat.db2.gz 7387

FAIL FDEDMO.xau.db2.gz 159274 numsmi is 208982


FAIL FDEDMO.xaa.mol2.gz 76954 numsmi is 208982

FAIL FDEDMO.xab.mol2.gz 152503 numsmi is 208982
FAIL FDEDMO.xac.mol2.gz 159263 numsmi is 208982