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Table 2 Result of the \(Sstate_{3D}\) calculation for each atom of the molecule 6k

From: Maximum common property: a new approach for molecular similarity

Molecule 6k

Atom

Number

Sstate3D

Atom

Number

Sstate3D

C

1

0.27653

N

19

− 1.4592

C

2

4.24474

C

20

3.38006

C

3

− 2.11427

C

21

3.11542

C

4

4.25231

C

22

− 0.12941

C

5

0.49396

C

23

3.09432

C

6

0.52371

C

24

3.32881

C

7

0.28273

O

25

4.22234

C

8

4.2063

N

26

− 1.30847

C

9

− 0.37931

C

27

3.52697

C

10

3.51969

C

28

2.9831

C

11

2.98731

C

29

3.01061

C

12

2.89649

C

30

3.54754

C

13

2.99502

C

31

− 0.38433

C

14

3.5348

C

32

3.54001

O

15

− 0.08644

C

33

2.99825

C

16

− 0.10545

C

34

2.90069

O

17

5.5644

C

35

2.99544

C

18

3.75612

C

36

3.53921

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Journal of Cheminformatics

ISSN: 1758-2946

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