Fig. 2

Construction of six layers topological atom fingerprint. The starting layer is an N atom (sybyl atom type: N.ar) in the red circle . The successive layers range from orange to yellow, green, blue, and violet. Atoms lying far away from the six-layer are not considered. Below the fingerprint matrix represents the counts of SYBYL atoms types and another 9 atoms that involved in metabolic reactions at each layer. The rows are colored according to the same color scheme of the figure above