2734736

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

6

10

5

18

7

19

8

20

6

7

11

8

12

9

13

14

15

10

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

5

2

7

6

11

2

1

6

1

5

8

12

1

1

7

3

5

9

13

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

-0.8423

0.3775

2.7813

-3.2451

0.3941

-0.8633

1.6487

-2.1421

1.5306

0.3608

0.4326

-0.9402

1.8359

-2.1398

-2.2679

2.4218

0.2539

1.1956

2.6448

-4.0468

-1.2839

2.1879

0.5809

-0.0569

0.8516

0.091

0.1621

0.7073

-1.3236

-1.9163

0.902

0.0976

0.4505

0.677

1.7419

-1.9302

-2.9837

2.6198

0.3136

0.3493

-0.1912

0.2765

-0.4266

0.1212

-0.2171

0.2314

0.3314

-0.3297

0.234

-0.0299

-1.313

1.328

1.3718

-1.4244

0.0033

0.3613

-0.1618

-0.0235

-1.3519

-0.2501

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0029BA9000000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.8228

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.606

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 12282340989180914806

14325111 11 18409448072655170725

16945 1 18411128169187391109

18185500 45 18340760468597252182

193761 8 17690279734629187512

21040471 1 18410849997146175570

23235685 24 18410852178783729632

23402655 69 18267567028452801661

23552423 10 18046631096624778955

241688 4 17112128543422708834

2748010 2 18194396693359027413

29004967 10 18336264535676253403

5084963 1 17914047608076257098

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

182.32

3.33

1.87

0.64

1.63

0.01

0

-0.24

-0.14

-0.5

0.04

-0.05

-0.02

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

363.337

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

106.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

2

5

6

3

4

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.36

10 -0.07

16 0.15

17 0.15

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 0.28

6 0.28

7 0.42

8 0.28

9 -0.29

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

6 1 5 6 7 9 10 rings

10

3

3

0

0

0

0

0

1

1