Table 1 list of classical atom properties for the molecule in Fig. 4
From: MET: a Java package for fast molecule equivalence testing
Atom 1 | Atom 2 | Atom 3 | Atom 4 | Atom 5 | Atom 6 | |
|---|---|---|---|---|---|---|
Atomic number | 6 | 6 | 6 | 17 | 8 | 7 |
Count of hydrogens | 2 | 0 | 0 | 0 | 0 | 2 |
Count of deuterium | 0 | 0 | 0 | 0 | 0 | 0 |
Formal charge | 0 | 0 | 0 | 0 | 0 | 0 |
Count of single electrons | 0 | 0 | 0 | 0 | 0 | 0 |
Count of single bonds | 0 | 2 | 2 | 1 | 0 | 1 |
Count of double bonds | 1 | 1 | 1 | 0 | 1 | 0 |
Count of triple bond | 0 | 0 | 0 | 0 | 0 | 0 |