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. 2021 Sep 3;11(47):29668–29674. doi: 10.1039/d1ra05116d

The NBO charges for neutral and +1 charged cation in e.

Atom Charge
0 +1 Delta
C 1 0.72 0.74 0.02
C 2 0.36 0.64 0.28
N 3 −0.41 −0.36 0.05
C 4 0.53 0.64 0.12
C 5 0.22 0.25 0.04
N 6 −0.26 −0.17 0.09
C 7 −0.35 −0.36 −0.01
H 8 0.18 0.22 0.04
H 9 0.21 0.23 0.01
H 10 0.20 0.24 0.04
N 11 −0.81 −0.78 0.04
H 12 0.41 0.43 0.02
H 13 0.40 0.42 0.02
O 14 −0.52 −0.46 0.06
C 15 −0.32 −0.38 −0.06
O 16 −0.36 −0.32 0.04
N 17 −0.19 −0.12 0.06
C 18 −0.60 −0.61 −0.01
H 19 0.21 0.23 0.01
H 20 0.21 0.22 0.01
H 21 0.22 0.25 0.03
N 22 −0.82 −0.78 0.04
H 23 0.39 0.42 0.03
H 24 0.38 0.40 0.02