Table 16.

Results of the logBB Calculations.

Nr	Atom Type	Neighbours	Contribution	Occurrences	Molecules
1	Const		0.21	486	486
2	C sp3	H3C	0.06	519	255
...	...	...	...	...	...
A	Based on				486
B	Goodness of fit	R2	0.6991		413
C	Deviation	Average	0.30		413
D	Deviation	Standard	0.39		413
E	K-fold cv	K	10.00		385
F	Goodness of fit	Q2	0.4786		385
G	Deviation	Average (cv)	0.40		385
H	Deviation	Standard (cv)	0.52		385