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. 2020 Dec 25;12(1):107–114. doi: 10.1021/acsmedchemlett.0c00556

Figure 4.

Figure 4

(A) Radius of gyration (Rgyr) versus solvent accessible 3D polar surface area (SA 3D PSA) for all solution conformations populated by 1. The area of each circle is proportional to the population of the corresponding conformation (in %). Conformations in CDCl3 are in green, those in DMSO-d6 are in yellow, while those in DMSO-d6–D2O are in cyan. (B) Radius of gyration (Rgyr) and (C) solvent accessible 3D polar surface area (SA 3D PSA) for the conformations populated by 1 in CDCl3, DMSO-d6, and DMSO-d6–D2O. Box plots show the 50th percentiles as black horizontal bars, the 25th and 75th percentiles as boxes, the 25th percentile minus 1.5× the interquartile range, and the 75th percentile plus 1.5× the interquartile range as whiskers, and outliers as colored circles. Population weighted mean values are shown as blue horizontal bars.