debug db2 73 mol2 8 smi 725546
BCADRO.xaa.db2.gz BCADRO.xab.db2.gz BCADRO.xac.db2.gz BCADRO.xad.db2.gz BCADRO.xae.db2.gz BCADRO.xaf.db2.gz BCADRO.xag.db2.gz BCADRO.xah.db2.gz BCADRO.xai.db2.gz BCADRO.xaj.db2.gz BCADRO.xak.db2.gz BCADRO.xal.db2.gz BCADRO.xam.db2.gz BCADRO.xan.db2.gz BCADRO.xao.db2.gz BCADRO.xap.db2.gz BCADRO.xaq.db2.gz BCADRO.xar.db2.gz BCADRO.xas.db2.gz BCADRO.xat.db2.gz BCADRO.xau.db2.gz BCADRO.xav.db2.gz BCADRO.xaw.db2.gz BCADRO.xax.db2.gz BCADRO.xay.db2.gz BCADRO.xaz.db2.gz BCADRO.xba.db2.gz BCADRO.xbb.db2.gz BCADRO.xbc.db2.gz BCADRO.xbd.db2.gz BCADRO.xbe.db2.gz BCADRO.xbf.db2.gz BCADRO.xbg.db2.gz BCADRO.xbh.db2.gz BCADRO.xbi.db2.gz BCADRO.xbj.db2.gz BCADRO.xbk.db2.gz BCADRO.xbl.db2.gz BCADRO.xbm.db2.gz BCADRO.xbn.db2.gz BCADRO.xbo.db2.gz BCADRO.xbp.db2.gz BCADRO.xbq.db2.gz BCADRO.xbr.db2.gz BCADRO.xbs.db2.gz BCADRO.xbt.db2.gz BCADRO.xbu.db2.gz BCADRO.xbv.db2.gz BCADRO.xbw.db2.gz BCADRO.xbx.db2.gz BCADRO.xby.db2.gz BCADRO.xbz.db2.gz BCADRO.xca.db2.gz BCADRO.xcb.db2.gz BCADRO.xcc.db2.gz BCADRO.xcd.db2.gz BCADRO.xce.db2.gz BCADRO.xcf.db2.gz BCADRO.xcg.db2.gz BCADRO.xch.db2.gz BCADRO.xci.db2.gz BCADRO.xcj.db2.gz BCADRO.xck.db2.gz BCADRO.xcl.db2.gz BCADRO.xcm.db2.gz BCADRO.xcn.db2.gz BCADRO.xco.db2.gz BCADRO.xcp.db2.gz BCADRO.xcq.db2.gz BCADRO.xcr.db2.gz BCADRO.xcs.db2.gz BCADRO.xct.db2.gz BCADRO.xcu.db2.gz 
BCADRO.xaa.mol2.gz 
BCADRO.xab.mol2.gz 
BCADRO.xac.mol2.gz 
BCADRO.xad.mol2.gz 

FAIL BCADRO.xae.mol2.gz 496788 numsmi is 725546
BCADRO.xaf.mol2.gz 
BCADRO.xag.mol2.gz 
FAIL BCADRO.xah.mol2.gz 722334 numsmi is 725546