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20444365940
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A terminological note: molecular roughness (in the sense of having nonminimal surface or projection area at given volume) is not opposite to smoothness (in mathematical meaning), rough molecules are usually smooth (i.e. have smooth surfaces).
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54
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85128246785
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note
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17-19-20 and were not investigated here.
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55
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20444425414
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note
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4); inorganic molecules: neon, argon, krypton, nitrogen, water, carbon monooxide, carbon dioxide, carbon disulfide. Abbreviations used in figures are given here in parentheses unless the same name or molecular formula was used for notation.
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20444364276
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note
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3 the distance matrix is a two-dimensional molecular descriptor; shape matrices in SGM could be of variable dimensionality, usually at least two-dimensional. Dimensionality in CoMFA methods should, in this sense, be assumed to be equal to the number of points in the grid, and all the descriptors listed in Table 1 are one-dimensional.
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