debug db2 45 mol2 5 smi 448800

FAIL BDADHN.xaa.db2.gz 9884

FAIL BDADHN.xab.db2.gz 9899

FAIL BDADHN.xac.db2.gz 9865

FAIL BDADHN.xad.db2.gz 9865

FAIL BDADHN.xae.db2.gz 9940

FAIL BDADHN.xaf.db2.gz 9912

FAIL BDADHN.xag.db2.gz 9908

FAIL BDADHN.xah.db2.gz 9893

FAIL BDADHN.xai.db2.gz 9876

FAIL BDADHN.xaj.db2.gz 9870

FAIL BDADHN.xak.db2.gz 9888

FAIL BDADHN.xal.db2.gz 9908

FAIL BDADHN.xam.db2.gz 9925

FAIL BDADHN.xan.db2.gz 9868

FAIL BDADHN.xao.db2.gz 9938

FAIL BDADHN.xap.db2.gz 9887

FAIL BDADHN.xaq.db2.gz 9911

FAIL BDADHN.xar.db2.gz 9884

FAIL BDADHN.xas.db2.gz 9880

FAIL BDADHN.xat.db2.gz 9889

FAIL BDADHN.xau.db2.gz 9890

FAIL BDADHN.xav.db2.gz 9915

FAIL BDADHN.xaw.db2.gz 9908

FAIL BDADHN.xax.db2.gz 9879

FAIL BDADHN.xay.db2.gz 9878

FAIL BDADHN.xaz.db2.gz 9878

FAIL BDADHN.xba.db2.gz 9875

FAIL BDADHN.xbb.db2.gz 9884

FAIL BDADHN.xbc.db2.gz 9824

FAIL BDADHN.xbd.db2.gz 9804

FAIL BDADHN.xbe.db2.gz 9862

FAIL BDADHN.xbf.db2.gz 9899

FAIL BDADHN.xbg.db2.gz 9894

FAIL BDADHN.xbh.db2.gz 9895

FAIL BDADHN.xbi.db2.gz 9804

FAIL BDADHN.xbj.db2.gz 9929

FAIL BDADHN.xbk.db2.gz 9878

FAIL BDADHN.xbl.db2.gz 9898

FAIL BDADHN.xbm.db2.gz 9803

FAIL BDADHN.xbn.db2.gz 9813

FAIL BDADHN.xbo.db2.gz 9916

FAIL BDADHN.xbp.db2.gz 9785

FAIL BDADHN.xbq.db2.gz 9833

FAIL BDADHN.xbr.db2.gz 9895

FAIL BDADHN.xbs.db2.gz 443443 numsmi is 448800


FAIL BDADHN.xaa.mol2.gz 98912 numsmi is 448800

FAIL BDADHN.xab.mol2.gz 197890 numsmi is 448800

FAIL BDADHN.xac.mol2.gz 296625 numsmi is 448800

FAIL BDADHN.xad.mol2.gz 395300 numsmi is 448800
FAIL BDADHN.xae.mol2.gz 443443 numsmi is 448800