17106

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

8

8

9

9

10

11

11

11

9

10

6

20

7

21

8

22

10

23

7

8

12

9

13

10

14

11

15

16

17

18

19

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

2

8

7

12

2

1

7

3

6

9

13

1

1

8

4

6

10

14

1

1

9

1

11

7

15

2

1

10

1

5

8

16

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

0.8866

-1.3088

1.1461

-2.654

-0.8292

-0.7039

0.8182

-1.2651

1.4646

-0.5207

2.9664

-0.97

1.2206

-1.1663

1.3047

-0.8594

3.396

3.1881

3.4719

-0.9258

0.6937

-3.0825

-1.0279

-1.2096

2.1747

1.6951

-0.2756

-2.1003

0.8959

1.0116

-0.074

-0.3805

-1.412

-0.3255

0.5681

1.6204

0.365

-0.8582

-2.0554

-1.3316

0.0455

0.3112

2.7715

2.5556

0.5973

-1.4616

-0.6085

0.365

-0.8078

-0.2591

0.7582

0.5373

0.4044

-0.5023

0.4115

-0.453

0.1542

1.5484

1.2224

-1.5027

1.386

-1.2709

0.2135

-0.8522

0.8865

1.0305

-0.7873

-0.276

1.4597

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000042D200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.7082

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.81

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 12288230969786168056

13024252 1 14273738413141132426

137420 1 12415146445681027833

16945 1 18129925815510134934

18185500 45 18052531359587402388

207724 885 18187362112807205322

21040471 1 18126286333354019120

23235685 24 18412256225072890284

23552423 10 18044651151335341966

241688 4 17980204080194791834

2748010 2 18053376892603285502

5084963 1 18272367542540723073

54338 74 18261380123065923040

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

2.89

2.01

0.82

0.93

0.2

-0.01

-0.16

-0.03

-0.54

0.12

0.02

-0.02

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

392.199

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

4

3

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.56

10 0.56

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

6 1 6 7 8 9 10 rings

11

5

4

1

0

0

0

0

1

1