@Test
public void testIPDescriptor2() throws Exception {

    IAtomContainer mol = sp.parseSmiles("CC(CC)Cl"); // not in db
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    lpcheck.saturate(mol);
    double result = ((DoubleResult) descriptor.calculate(mol.getAtom(4), mol).getValue()).doubleValue();
    double resultAccordingNIST = 10.57; //value for CC(C)Cl
    Assert.assertEquals(resultAccordingNIST, result, 0.00001);
}