From the wide-band transmission, we select the most insulating conformations of each molecule for further analysis. The energetic positions of antiresonances in the transmission are very sensitive to changes in the electronic structure, and therefore also method dependent. Furthermore, the Fermi energy of the electrodes cannot be predicted exactly with DFT. For each molecule we select both the conformation with the lowest transmission at the Fermi energy and the conformation with the lowest transmission in the range from -1.5 and +1.5 eV relative to the Fermi energy; the latter criterion finds structures with a sharp antiresonance in the transmission somewhere in the vicinity of the Fermi energy. This procedure yields 1181 structures: 1 or 2 conformations from each of the 771 molecules. For around half of the 771 molecules, the conformation with the lowest transmission between -1.5 and +1.5 eV also has the lowest transmission at the Fermi energy and for those molecules only 1 conformation is selected.