6991979

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

27

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

4

5

5

5

6

6

7

7

7

8

8

8

9

9

9

6

27

3

5

6

10

4

11

12

7

13

14

8

15

16

17

18

9

19

20

21

22

23

24

25

26

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

5

6

10

1

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

27

-3.3283

-0.9697

0.3509

1.5966

-1.2198

-2.1359

2.8996

-1.3316

4.1382

-0.9087

0.4421

0.326

1.6369

1.5341

-0.4293

-2.1462

-1.9325

-2.315

2.9985

2.8555

-0.4138

-1.5039

-2.1683

5.0377

4.0919

4.235

-3.1643

-0.9048

-0.3273

-0.6001

-0.135

1.1641

-0.9646

-0.3948

2.0746

0.088

-0.836

-1.6793

-0.1268

-0.6387

0.9404

1.5433

1.2542

-2.0202

-0.4678

-1.4695

0.1017

2.0669

3.106

1.7909

-0.1241

1.1674

-0.4138

-1.3796

0.3149

0.3174

-0.4333

0.3281

0.635

-0.4557

-0.4327

-0.5801

0.3063

1.29

-0.6128

-1.4221

1.3015

0.526

1.2919

1.2161

-0.6667

-1.4135

-0.6264

-1.4094

-1.1747

-0.2547

-1.2241

-0.2798

0.482

1.2742

1.1475

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006AB06B00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

5.0191

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.374

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 14706921860979491022

12932764 1 18265626394302406234

14325111 11 18342176622968938922

14390081 3 18341611461017663448

15310529 11 18272930492821464814

23380061 127 18334850607004993594

23402539 116 18410283739867736382

3248919 1 17095536062925250786

5084963 1 18343586243824833154

6333449 129 18341609270262732061

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

179.35

5.75

1.5

0.8

5.18

0.85

-0.02

-0.92

0.36

-1.36

-0.22

-0.06

0.08

0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

315.229

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

118.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

17

10

29

35

43

6

46

12

44

11

21

39

8

18

42

25

20

15

5

27

2

23

32

41

45

37

4

24

26

34

38

14

36

3

7

13

28

40

22

31

19

9

33

16

30

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

3

1 -0.68

27 0.4

6 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 1 donor

1 8 hydrophobe

1 9 hydrophobe

5 2 3 4 5 7 hydrophobe

9

1

1

0

0

0

0

0

1

1