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Table 2 Median, minimum and maximum 3D-PSA values in Å2 for MD snapshots in different media and charge states

From: Ensemble completeness in conformer sampling: the case of small macrocycles

Mol. No Median 3D-PSA Minimum 3D-PSA Maximum 3D-PSA
w/na w/cb c/nc w/n w/c c/n w/n w/c c/n
1 98.3 96.9 91.3 66.1 60.8 64.8 123.6 131.4 124.3
2 98.3 98.7 85.5 62.8 65.3 55.4 126.4 131.2 123.3
3 87.0   83.1 58.8   55.1 114.3   116.1
4 83.3 84.6 82.7 53.4 49.1 42.0 117.1 121.5 115.9
5 83.1 85.7 84.6 55.1 50.9 53.7 116.1 117.2 115.2
6 89.9 92.1 80.0 51.5 56.2 51.4 119.0 122.5 117.6
7 115.9 114.4 111.2 88.4 91.7 79.1 138.9 140.8 135.5
  1. aWater, neutral
  2. bWater, positively charged
  3. cChloroform, neutral