36689722

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

7

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

2

2

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

9

9

9

10

10

10

8

8

26

27

4

5

7

11

6

8

12

9

13

14

10

15

16

17

18

19

20

21

22

23

24

25

2

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

3

4

5

7

11

1

1

4

3

6

8

12

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

-1.5791

-1.5808

1.0754

-0.4376

1.7231

-0.7461

1.8379

-1.2564

3.1938

-2.2302

1.1612

-0.76

1.6632

1.1806

-0.4557

-0.1781

1.9212

1.3304

2.8479

3.3392

3.8142

3.5593

-2.5996

-2.3892

-2.8393

-1.2968

-2.1179

1.1094

1.8006

0.101

-0.2773

0.0769

-1.5332

-0.7952

0.9276

0.4746

-1.8845

1.1271

-0.4863

-0.9246

0.7578

-1.3912

-2.3866

-1.8208

-0.8273

-0.4165

1.4389

-0.275

0.5665

-2.0062

-2.8305

-1.1262

1.647

2.6408

1.1529

-1.0351

-0.5243

-0.495

0.8774

0.3433

-1.5099

-0.0186

0.871

0.3383

-0.9082

-1.5252

1.3168

1.5431

1.3897

-0.0433

-1.1364

-2.48

-1.6948

0.3742

0.3714

1.8993

-0.6851

0.8665

0.8375

-1.9973

-0.848

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

022FD73A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.4377

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.547

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18199473349045521323

12138202 97 18270382937043023534

12423570 1 17540025698157415807

12932741 1 18130512942066502830

137420 1 10460616029062776991

14128692 85 16662601319004776786

20645464 45 18271243824809602082

20653085 51 16199318563993333241

20653091 64 17398123028514986427

20711978 78 16629705988359197462

20711985 344 18261691336333102127

21040471 1 18117562825115479439

21922407 69 17603588581592216948

21930827 45 18268729241421524766

23211744 41 18127117576845072420

23552333 60 17024309845263827814

24536 1 18202567263218142100

5084963 1 18195542406060743917

54338 74 18115026440916473563

59915604 170 17344313758084950201

81228 2 18337122245162024859

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

194.94

3.63

1.75

1.27

2.01

0.04

-0.22

-0.25

0.91

-1.52

-0.1

0.47

0.06

0.62

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

358.354

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

124.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

21

34

36

37

38

27

30

3

8

39

32

29

9

25

28

15

10

35

24

22

2

26

33

20

31

5

19

14

6

18

23

13

11

4

17

16

12

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.57

2 -0.8

26 0.37

27 0.37

4 0.06

8 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 10 hydrophobe

1 2 donor

1 7 hydrophobe

1 9 hydrophobe

4 3 4 5 6 hydrophobe

10

2

2

0

0

0

0

0

1

2