72629

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

5

6

6

7

7

8

9

9

10

11

11

5

6

7

18

8

11

19

6

7

12

8

13

9

14

10

10

15

11

16

17

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

5

1

6

7

12

1

1

6

1

8

5

13

2

1

7

2

5

9

14

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

1.6551

2.5273

-1.5941

-3.1415

1.8103

0.6464

1.5951

-0.6746

0.2075

-0.8355

-2.1958

2.6158

0.6487

1.8311

0.0559

-2.2297

-2.4997

2.3231

-2.8839

-1.29

1.4532

-1.7155

0.6329

-0.5443

-1.4644

0.9275

-0.9413

1.3564

0.5394

1.0462

-0.829

-2.3976

1.3843

2.4308

2.1386

0.6453

1.0667

1.025

0.6295

0.4689

0.2591

-0.4719

-0.5858

-0.379

-0.4745

0.0227

-0.0945

0.1278

0.4976

-1.2474

-0.9301

-1.4422

-0.0091

0.5672

1.4701

1.3381

-1.3239

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00011BB500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.062

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.527

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12524768 44 18339934713984869135

13380535 76 18411695508565857374

16945 1 18267873787004820586

18185500 45 18336271141257028046

21040471 1 18410020943766852484

23552423 10 18261119628751297758

241688 4 17188702939680357450

2748010 2 18339372958027139862

5084963 1 17914895327246032195

66348 1 18411145709770654413

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

202.9

3.39

1.85

0.74

1.41

0.27

-0.01

-0.91

-0.04

-0.28

0.13

-0.08

-0.01

0.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

425.454

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.3

10 -0.12

11 0.42

12 0.1

13 0.1

15 0.15

18 0.4

19 0.4

2 -0.68

3 -0.57

4 -0.68

5 -0.05

6 0.05

7 0.51

8 0.56

9 -0.29

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

7

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 4 donor

7 1 5 6 7 8 9 10 rings

11

3

3

0

0

0

0

0

1

2