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Set of Trial Alignments Used in Constructing the 4D-QSAR Models
| align no. | 1st atom | 2nd atom | 3rd atom | align no. | 1st atom | 2nd atom | 3rd atom |
|---|---|---|---|---|---|---|---|
| 1 | a | b | c | 4 | b | d | f |
| 2 | b | g | f | 5a | a | b | c |
| 3a | a | b | c | 6 | c | e | g |
Because most compounds in the training set are symmetrical in structure, the variance of alignments are mainly made relative to asymmetrical compounds.
