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Table 4 Shape fingerprint design.

From: PubChem3D: Similar conformers

Volume range (Å3) Fingerprint ST () Unique shape counts Conformer count (millions)
1-165 0.75 335 56.2
166-199 0.70 341 133.6
200-238 0.65 307 415.7
239-285 0.60 393 1,155.7
286-344 0.55 408 2,210.5
345-432 0.50 559 1,150.6
433-999 0.45 968 114.8
Total   3,311 5,237.1
  1. Fingerprint Tanimoto (), unique shape counts in the shape fingerprints, and the conformer counts spanned by the fingerprints.