debug db2 44 mol2 5 smi 433762

FAIL CBADHN.xaa.db2.gz 9876

FAIL CBADHN.xab.db2.gz 9920

FAIL CBADHN.xac.db2.gz 9892

FAIL CBADHN.xad.db2.gz 9892

FAIL CBADHN.xae.db2.gz 9874

FAIL CBADHN.xaf.db2.gz 9866

FAIL CBADHN.xag.db2.gz 9908

FAIL CBADHN.xah.db2.gz 9886

FAIL CBADHN.xai.db2.gz 9888

FAIL CBADHN.xaj.db2.gz 9886

FAIL CBADHN.xak.db2.gz 9903

FAIL CBADHN.xal.db2.gz 9877

FAIL CBADHN.xam.db2.gz 9902

FAIL CBADHN.xan.db2.gz 9892

FAIL CBADHN.xao.db2.gz 9859

FAIL CBADHN.xap.db2.gz 9883

FAIL CBADHN.xaq.db2.gz 9920

FAIL CBADHN.xar.db2.gz 9924

FAIL CBADHN.xas.db2.gz 9921

FAIL CBADHN.xat.db2.gz 9891

FAIL CBADHN.xau.db2.gz 9873

FAIL CBADHN.xav.db2.gz 9846

FAIL CBADHN.xaw.db2.gz 9878

FAIL CBADHN.xax.db2.gz 9889

FAIL CBADHN.xay.db2.gz 9902

FAIL CBADHN.xaz.db2.gz 9879

FAIL CBADHN.xba.db2.gz 9819

FAIL CBADHN.xbb.db2.gz 9848

FAIL CBADHN.xbc.db2.gz 9813

FAIL CBADHN.xbd.db2.gz 9893

FAIL CBADHN.xbe.db2.gz 9935

FAIL CBADHN.xbf.db2.gz 9883

FAIL CBADHN.xbg.db2.gz 9853

FAIL CBADHN.xbh.db2.gz 9841

FAIL CBADHN.xbi.db2.gz 9909

FAIL CBADHN.xbj.db2.gz 9864

FAIL CBADHN.xbk.db2.gz 9870

FAIL CBADHN.xbl.db2.gz 9865

FAIL CBADHN.xbm.db2.gz 9864

FAIL CBADHN.xbn.db2.gz 9853

FAIL CBADHN.xbo.db2.gz 9902

FAIL CBADHN.xbp.db2.gz 9874

FAIL CBADHN.xbq.db2.gz 9866

FAIL CBADHN.xbr.db2.gz 428608 numsmi is 433762


FAIL CBADHN.xaa.mol2.gz 98888 numsmi is 433762

FAIL CBADHN.xab.mol2.gz 197860 numsmi is 433762

FAIL CBADHN.xac.mol2.gz 296500 numsmi is 433762

FAIL CBADHN.xad.mol2.gz 395236 numsmi is 433762
FAIL CBADHN.xae.mol2.gz 428607 numsmi is 433762