Table 3 Calculated descriptors for training set in the model

 2

0.0026

1.4821

658.7772

2.0498

4.9250

 6

− 0.3317

1.9107

633.2209

15.5345

5.0064

 7

− 0.0516

2.1607

685.7303

13.2508

5.7386

 8

− 0.1336

2.5578

696.3924

24.0959

4.7441

 10

− 0.2464

1.9107

661.5998

22.5805

6.1674

 11

− 0.0726

1.9107

633.9043

24.8431

7.4134

 12

0.1240

2.5536

695.4821

28.0128

5.7441

 13

− 0.1179

2.1607

688.6992

26.4488

5.9258

 14

− 0.1765

2.5578

699.4567

26.6119

6.3793

 16

0.0551

1.0536

621.0873

0.2906

6.1667

 17

− 0.1773

1.0536

572.3149

1.7741

6.4171

 18

0.3859

1.6964

732.5999

3.7133

5.9413

 19

0.0766

1.3036

712.3987

2.8412

7.6397

 20

− 0.1182

1.7006

746.2645

3.1697

8.0899

 21

0.0020

1.0536

591.6153

1.2108

6.3981

 22

0.1950

1.0536

616.2699

2.0915

5.8131

 23

− 0.2311

1.0536

582.2291

2.0369

6.2878

 25

0.1290

1.3036

688.9992

2.9870

5.7268

 26

0.0164

1.7006

712.3814

3.6128

7.3660

 30

0.2273

1.6964

707.5776

4.1750

6.5267

 31

0.0180

1.3036

693.4308

3.4526

5.7405

 32

− 0.0601

1.7006

717.2290

3.2901

5.6533

 35

− 0.8213

1.5536

621.1500

5.2505

7.3233

 36

− 0.1353

2.1964

773.1185

5.3930

6.0097

 37

− 0.2347

1.8036

754.5958

5.1746

6.0928

 38

− 0.2668

2.2006

789.7752

5.0883

8.0990

 39

0.0350

1.0536

622.7128

4.6434

6.8568

 40

0.2186

1.0536

686.1800

1.0517

7.3079

 1

0.1841

1.6964

703.6135

4.0508

6.0916

 3

0.0008

1.0536

584.7233

4.7949

6.3205

 4

− 0.1670

1.4821

618.5815

7.5425

5.5581

 5

− 0.2527

1.9107

651.0893

13.7845

5.6861

 9

− 0.1673

1.0536

619.5964

1.9757

6.9946

 15

− 0.0020

1.0536

625.8344

4.9127

7.5792

 24

− 0.4581

1.0536

634.4842

1.9049

7.7050

 27

− 0.0327

1.0536

669.1703

1.2825

7.8002

 28

− 0.1381

1.0536

694.5662

3.1503

8.6201

 29

− 0.0090

0.4286

550.5198

0.3573

7.6228

 33

− 0.1718

1.9107

657.0710

14.0439

5.7370

 34

− 0.3329

2.5143

731.9698

5.0947

5.7534