1. Department of Computer Science, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania 19041, USA
2. Department of Chemistry, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania 19041, USA
3. The Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA
4. Department of Chemistry, Fordham University, 441 E. Fordham Road, Bronx, New York 10458, USA