debug db2 45 mol2 5 smi 447570

FAIL CDAELO.xaa.db2.gz 6970

FAIL CDAELO.xab.db2.gz 6954

FAIL CDAELO.xac.db2.gz 7113

FAIL CDAELO.xad.db2.gz 7262

FAIL CDAELO.xae.db2.gz 7251

FAIL CDAELO.xaf.db2.gz 7105

FAIL CDAELO.xag.db2.gz 7049

FAIL CDAELO.xah.db2.gz 7140

FAIL CDAELO.xai.db2.gz 7441

FAIL CDAELO.xaj.db2.gz 7375

FAIL CDAELO.xak.db2.gz 7348

FAIL CDAELO.xal.db2.gz 7408

FAIL CDAELO.xam.db2.gz 7294

FAIL CDAELO.xan.db2.gz 7123

FAIL CDAELO.xao.db2.gz 6882

FAIL CDAELO.xap.db2.gz 6594

FAIL CDAELO.xaq.db2.gz 6864

FAIL CDAELO.xar.db2.gz 6830

FAIL CDAELO.xas.db2.gz 7037

FAIL CDAELO.xat.db2.gz 7159

FAIL CDAELO.xau.db2.gz 7254

FAIL CDAELO.xav.db2.gz 7284

FAIL CDAELO.xaw.db2.gz 7081

FAIL CDAELO.xax.db2.gz 7362

FAIL CDAELO.xay.db2.gz 7639

FAIL CDAELO.xaz.db2.gz 7360

FAIL CDAELO.xba.db2.gz 6915

FAIL CDAELO.xbb.db2.gz 6937

FAIL CDAELO.xbc.db2.gz 6952

FAIL CDAELO.xbd.db2.gz 7037

FAIL CDAELO.xbe.db2.gz 7024

FAIL CDAELO.xbf.db2.gz 7413

FAIL CDAELO.xbg.db2.gz 7348

FAIL CDAELO.xbh.db2.gz 7229

FAIL CDAELO.xbi.db2.gz 7268

FAIL CDAELO.xbj.db2.gz 7289

FAIL CDAELO.xbk.db2.gz 7274

FAIL CDAELO.xbl.db2.gz 7277

FAIL CDAELO.xbm.db2.gz 7109

FAIL CDAELO.xbn.db2.gz 7226

FAIL CDAELO.xbo.db2.gz 7265

FAIL CDAELO.xbp.db2.gz 7217

FAIL CDAELO.xbq.db2.gz 7157

FAIL CDAELO.xbr.db2.gz 7241

FAIL CDAELO.xbs.db2.gz 320828 numsmi is 447570


FAIL CDAELO.xaa.mol2.gz 71650 numsmi is 447570

FAIL CDAELO.xab.mol2.gz 142175 numsmi is 447570

FAIL CDAELO.xac.mol2.gz 213986 numsmi is 447570

FAIL CDAELO.xad.mol2.gz 286438 numsmi is 447570
FAIL CDAELO.xae.mol2.gz 305180 numsmi is 447570