71374512

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

8

8

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

6

6

6

8

8

9

9

10

10

11

11

12

13

14

14

14

5

22

11

14

8

23

7

7

8

15

7

9

10

16

17

12

18

13

19

12

13

20

21

24

25

26

1

1

1

1

1

1

2

1

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

1

1

1

5

1

7

8

15

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

3.926

-3.8764

3.0245

1.939

2.6386

0.1571

1.5704

2.6772

-0.3292

-0.7123

-2.5538

-1.6845

-2.0677

-4.7088

2.4556

3.4432

1.7152

0.3151

-0.3504

-2.0583

-2.6867

4.1396

3.0432

-5.7271

-4.4206

-4.7386

0.1813

-0.61

-0.7287

1.8744

-0.4156

0.35

0.6853

-1.3935

-0.7643

1.1417

-0.2951

-1.0869

0.8192

0.2421

-0.9369

-2.1553

-1.8927

-1.3956

2.0107

-1.9544

1.4759

0.5925

-1.4032

-0.1556

0.2235

1.2596

0.6506

0.0843

-1.8442

0.2632

0.5363

0.2822

0.3504

-0.6335

0.9662

-0.4682

0.1491

0.8997

-0.5349

-0.7011

1.4796

-0.4534

-0.7799

1.5698

-1.0118

1.4366

-1.1366

-0.2046

-2.5444

-0.6406

-1.7577

-0.2967

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

044116B000000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

40.8456

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

35.539

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12032990 46 18187086182865415131

12251169 10 12391503157844506918

13296908 3 17988363659285116260

14115302 16 17313106349919053762

14251717 144 18059855068953670838

14252887 29 18131072632118777258

14350558 41 17132116835786677110

14911166 2 18113614582292830531

14993402 34 16587748620327068863

15219456 202 18263643025196170704

15375358 24 18410006663142862322

16945 1 18261118451998772123

18186145 218 18334010588748379969

18522853 295 18040716960996787651

19026448 5 17275107254075330113

200 152 17846212263242741779

20201158 50 18410855460386852226

20279233 1 18410294709440875162

20523700 14 17676494955514950058

20645476 183 16298677160672051779

20645477 70 18201718461758663751

20871999 31 18190192208392364092

22485316 2 17060330834359029023

23048698 100 16057161709353370018

23402539 116 18261376871570010103

23402655 69 18410283697397890349

23557571 272 18041275474829552892

23559900 14 18186519917392309610

2748010 2 17970636409398991867

474 4 15983674836515346578

4990 188 18409443687810144183

57812782 119 18412541015996429579

581208 293 18131911580912859214

69090 78 18340758325783254263

7364860 26 18265898140978302988

81228 2 18264216811510803152

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

264.64

7.11

1.35

1.08

3.15

0.2

0.38

-0.61

1.57

-0.28

-0.09

-0.74

-0.19

0.75

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

544.902

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

152.5

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

40

5

36

31

24

30

12

45

27

8

47

2

39

29

26

32

14

22

38

42

25

44

18

33

9

28

6

10

41

11

46

21

43

20

7

23

37

35

4

16

13

17

34

19

3

15

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

20

1 -0.68

10 -0.15

11 0.08

12 -0.15

13 -0.15

14 0.28

18 0.15

19 0.15

2 -0.36

20 0.15

21 0.15

22 0.4

23 0.4

3 -0.68

4 -0.57

5 0.34

6 0.09

7 0.42

8 0.28

9 -0.15

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

6 6 9 10 11 12 13 rings

14

1

0

1

0

0

0

0

1

5