6604755

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

8

8

8

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

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

9

10

10

10

11

11

12

12

13

7

25

8

26

11

27

13

28

6

9

10

7

8

14

11

15

12

16

12

17

18

13

19

20

13

21

22

23

24

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

1

6

5

7

8

14

1

1

7

1

11

6

15

2

1

8

2

12

6

16

2

1

11

3

13

7

21

2

1

13

4

10

11

24

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

-0.1612

2.504

-2.1085

-3.172

0.5016

0.6645

-0.2833

2.1675

1.567

-0.8418

-1.7355

2.7581

-1.8604

0.4571

-0.0511

2.5599

1.3186

1.7897

-0.9256

-1.0822

-2.4321

3.5027

3.2344

-1.6992

0.7562

3.4713

-1.9757

-3.799

2.5754

0.9053

0.8478

-1.156

-1.057

0.2986

1.2687

0.5064

-1.8475

-1.5842

0.7903

-0.8842

-0.6636

0.3055

1.3329

1.2566

-2.1529

-2.7455

-2.5899

-1.6877

1.4428

-1.162

-0.92

-0.7025

2.8668

0.9958

1.7642

-0.5588

-0.207

1.13

-1.2017

0.4055

0.1727

-0.3683

0.3425

-0.193

-0.4308

-0.0327

0.1784

-0.4547

0.6589

-1.4494

1.4127

-0.887

-1.455

0.154

0.3975

-1.0991

0.716

0.2994

-1.4408

1.7438

-0.0705

1.1706

-1.4987

0.8481

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0064C7D300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.1324

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.915

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18409165549437375763

11206711 2 18123477076908048380

12423570 1 14709148238654677079

12524768 44 18342177743449040038

12897270 3 18339081480071479854

15219456 202 18341891887848157218

161256 15 18342747299315350678

16945 1 18266748071924054947

17844478 74 18187662309498997027

193761 8 17761218713098874267

19973954 147 18338805485589083326

20201158 50 18408604781517484979

21040471 1 17832149316397664340

21501502 16 18267032660878662290

22802520 49 18199194979409202598

2334 1 18410578379071994915

23552423 10 18187939339021110358

23559900 14 17333939652036588838

241688 4 18337684005050633760

2748010 2 18411140212270589871

369184 2 17988925569656082811

5084963 1 18187096022134453534

528862 383 17829612012685695913

528886 8 18339644412950514057

66348 1 18194122915000595342

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

239.08

3.81

2.07

0.86

0.02

0.4

0.02

-0.85

-0.12

0.09

0.07

0.03

0.13

0.56

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

494.617

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

138

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

13 0.28

2 -0.68

25 0.4

26 0.4

27 0.4

28 0.4

3 -0.68

4 -0.68

5 -0.81

6 0.27

7 0.28

8 0.28

9 0.27

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

5 5 6 8 9 12 rings

6 5 6 7 10 11 13 rings

13

5

5

0

0

0

0

0

1

1