14020

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

28

29

6

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

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

2

3

4

5

6

10

11

7

12

13

8

14

15

9

16

17

18

19

20

21

22

23

24

25

26

27

28

29

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

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

28

29

-0.0018

-0.884

0.8867

0.8788

-0.8884

-1.8571

1.8663

1.8372

-1.8377

-0.2392

-1.4628

1.461

0.2459

0.2326

1.4668

-1.4823

-0.2454

-2.4118

-2.5914

-1.3388

2.5949

1.3524

2.4269

2.3967

2.5672

1.3064

-2.5582

-1.2991

-2.4083

-0.0053

-0.8933

-0.8866

0.882

0.8766

-1.8416

-1.8288

1.8468

1.8501

-1.489

-0.2514

-0.2403

-1.486

1.4663

0.2402

0.2317

1.4553

-2.4114

-1.3025

-2.5633

-1.2855

-2.5562

-2.3922

2.4104

1.3208

2.5731

1.332

2.5856

2.4029

0.0002

0.936

-0.9365

0.9384

-0.9376

0.2456

-0.2469

0.25

-0.2491

1.5939

1.6119

-1.6122

-1.5949

1.6053

1.6064

-1.5972

-1.6127

0.9989

-0.3587

-0.3911

0.3605

0.387

-1.0006

1.0044

-0.3709

-0.3712

0.3893

0.3541

-1.0032

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000036C400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.6979

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.416

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17689439703545759427

12423570 1 12711954610378467637

137420 1 10820226176135182469

161256 15 18339095881102305807

16945 1 18410855460128161798

21040471 1 17971754363516005885

21501502 16 18410575088963327457

29004967 10 17829610913252975307

3250762 1 18410575080368111616

4369600 1 17619052946153683173

54338 74 17690005531443565618

5943 1 8926184446282995178

68250623 7 18338783576734163495

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

185.22

2.48

2.47

1.03

0.01

0.02

0

-0.03

-0.01

-0.01

0.01

0

0

0.7

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

329.772

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

0

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

5

1 6 hydrophobe

1 7 hydrophobe

1 8 hydrophobe

1 9 hydrophobe

5 1 2 3 4 5 hydrophobe

9

0

0

0

0

0

0

0

1

1