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We also carried out a shape-based analysis of the library based on normalized principal moment of inertia (PMI) ratios (SI Appendix, Figs. S7¨CS9) (41¨C45). In this analysis, the library members exhibited a diverse range of rod-like and disc-like shapes, with more limited sphere-like character. Individual scaffolds were biased toward slightly different regions of the plot, whereas the nature of the alkyne substituent (R2) and N-capping group (R3) did not result in obvious trends. Thus, the shapes of the library members were dependent upon the combination of both scaffold and substituents.

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