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Table 1 Sensitivity of conformer choice in 3-D neighboring.

From: PubChem3D: Similar conformers

  CID 2244
1st conf.
CID 2244
2nd conf.
CID 2244
3rd conf.
CID 450661
1st conf.
CID 450661
2nd conf.
CID 450661
3rd conf.
CID 2244
1st conf.
1251 (100%) 411 (32%) 188 (15%) 442 (35%) 775 (61%) 194 (14%)
CID 2244
2nd conf.
411 (33%) 1296 (100%) 186 (15%) 812 (65%) 519 (41%) 219 (16%)
CID 2244
3rd conf.
188 (15%) 186 (14%) 1214 (100%) 194 (16%) 219 (17%) 730 (54%)
CID 450661
1st conf.
442 (35%) 812 (63%) 194 (16%) 1251 (100%) 420 (33%) 229 (17%)
CID 450661
2nd conf.
775 (62%) 519 (40%) 219 (18%) 420 (34%) 1265 (100%) 193 (14%)
CID 450661
3rd conf.
194 (16%) 219 (17%) 730 (60%) 229 (18%) 193 (15%) 1340 (100%)
  1. "Similar Conformers" 3-D neighbor overlap between the first three diverse conformers of aspirin, represented by CIDs 2244 and 450661. Numbers in parentheses are the percentage of common neighbors relative to the diagonal element in the same column.