public static void writeatominfotoscreen(OBAtom a)
        {
            Console.WriteLine("atomtype: " + a.GetAtomType() + " id " + a.GetIdx() + " index " + a.GetIndex() +
                              " CIdx" + a.GetCIdx() + " title" + a.GetTitle() + " hash" + a.GetHashCode());
            var    ddd    = OpenBabel.OBBuilder.GetNewBondVector(a);
            string foobar = ddd.GetX() + " " + ddd.GetY() + " " + ddd.GetZ();

            Console.WriteLine(foobar);
        }