134780

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

30

31

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

12

13

14

14

15

17

18

18

19

19

20

11

12

13

16

8

12

13

11

16

26

17

30

31

9

11

21

10

22

23

16

24

25

14

15

15

17

18

19

20

27

20

28

29

2

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

2

2

1

1

1

1

8

5

9

11

21

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

27

28

29

30

31

-1.5507

0.89

-0.2752

-5.535

-0.1014

-3.5166

3.844

-1.4922

-2.1691

-3.6381

-2.1518

0.9293

0.3481

2.1589

1.8074

-4.3261

3.4759

2.7542

4.4529

4.0956

-1.5802

-2.0942

-1.6897

-4.1402

-3.7596

-3.9793

2.4798

5.508

4.876

4.821

3.1351

-0.05

2.3869

-2.0895

-0.2728

0.2578

-0.1781

2.1398

0.6243

0.0919

0.4734

0.0807

1.1713

-1.0456

0.3792

-0.9613

-0.0423

0.7869

-1.9647

-0.2127

-1.5752

1.7173

-0.9993

0.5033

0.0507

1.562

-0.5141

-3.012

0.0492

-2.3318

2.3984

2.8608

2.1528

-0.0163

-0.2154

-0.1446

-0.1311

0.964

0.0582

-0.1682

-1.421

-1.401

1.0866

-0.0623

-0.1606

-0.0566

-0.1161

-0.1595

-0.0025

-0.1246

-0.0105

-0.0712

-0.1315

-1.4927

-2.3171

-2.278

-1.4301

1.8043

-0.1706

0.0303

-0.0759

0.0964

0.0631

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00020E7C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

59.2878

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.839

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10366900 7 17895485730396770938

11471102 20 18410293610229693804

11615757 297 18272934907762781050

12236239 1 17632577141318339813

12403259 415 17967810531429786677

13140716 1 18195239151874886312

13581323 91 16128656323336071791

13760787 5 18201431476380896037

13862211 1 18339360748211031958

14386348 63 17967256390200912667

15219456 202 18113899359914743101

15309172 13 18411986857625090654

15375358 24 17967250918402067088

15848702 151 17916873400241257214

15961568 22 16371014069755978372

16945 1 18411984625012067670

17349148 13 18131349691689967270

1813 80 17915194420753844966

18186145 218 18343864411708420054

200 152 18272647926986039603

20279233 1 17822015297896944642

20645477 70 18409448055586370326

21065201 7 16588022389995177035

21267235 1 18341337704107980254

23175994 123 18187369804914602957

23184049 59 18412547595976095334

23402539 116 14979948147656354901

23557571 272 17167860829218752957

23559900 14 16950567640872968570

2748010 2 17836363745047347574

474 4 17844516923951326784

5104073 3 18410012105130359465

69090 78 18335419084281034299

77492 1 17632858611804943325

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

373.17

9.05

1.79

1.1

4

0.22

-0.25

-0.56

0.6

-2.14

0.08

1.2

0.01

0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

830.419

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

197

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

15

14

5

11

8

12

3

6

13

10

7

9

16

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

25

1 -0.57

10 0.06

11 0.57

12 0.54

13 0.54

14 0.09

15 0.09

16 0.57

17 0.1

18 -0.15

19 -0.15

2 -0.57

20 -0.15

26 0.37

27 0.15

28 0.15

29 0.15

3 -0.57

30 0.4

31 0.4

4 -0.57

5 -0.42

6 -0.49

7 -0.9

8 0.36

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 6 donor

1 7 cation

1 7 donor

5 5 12 13 14 15 rings

6 14 15 17 18 19 20 rings

6 6 8 9 10 11 16 rings

20

1

0

1

0

0

0

0

1

9