#!/usr/bin/env python
# ch5-3.py
from openeye.oechem import *
import os, sys

def GetMaxX(mol):
   maxX = 0.0
   first = 1
   for atom in mol.GetAtoms():
      xyz = mol.GetCoords(atom)
      if first:
         maxX = xyz[0]
         first = None
      else:
         if xyz[0]>maxX:
            maxX = xyz[0]

   return maxX

ifs = oemolistream(sys.argv[1])

for mol in ifs.GetOEMols():
   print mol.GetTitle()
   for conf in mol.GetConfs():
      mol.SetActive(conf)
      print "maxX = ", GetMaxX(mol)