439680

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

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

7

7

7

8

8

9

9

10

10

11

12

12

9

11

7

20

8

21

10

22

11

23

12

24

8

9

13

10

14

12

15

11

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

1

7

2

8

9

13

1

1

8

3

7

10

14

1

1

9

1

7

12

15

1

1

10

4

8

11

16

1

1

11

1

5

10

17

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

-0.672

-0.5977

2.1894

1.8601

0.9544

-3.3713

-0.1413

1.2285

-1.1578

1.6509

0.5454

-2.4886

-0.054

1.1998

-1.3525

2.6045

0.3772

-2.3688

-2.9468

-0.6813

1.8735

0.9954

1.4613

-2.9527

1.1275

-2.5239

-1.8646

0.642

2.7787

0.6627

-1.257

-0.9535

-0.1778

0.4849

1.4491

-0.3682

-1.3301

-1.1108

-0.2053

0.7233

1.4031

-0.2991

-1.3311

-2.4755

-2.7641

0.6176

2.7562

1.5121

0.0821

-0.3175

0.0632

1.2415

-0.2883

0.0689

0.1494

-0.4632

-0.2485

-0.1654

-0.5945

0.4723

1.2398

-1.5485

-1.3294

-0.6477

-1.6764

1.5586

0.2287

-1.2851

-0.1289

1.6847

0.5408

0.2905

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B58000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.843

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.971

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 13230046207579152560

16945 1 18337951315167134237

17990270 104 18334300893877047595

193761 8 18122349244060440718

20511035 2 18201155567513352958

21040471 1 18268716180468143135

23235685 24 18339359768187932892

23552423 10 18265899253147589727

241688 4 18121224177413975560

2748010 2 18265890259459561780

5084963 1 18202012040021539147

66348 1 18266461992673792227

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

3.23

2.41

0.77

2.41

0.04

-0.11

0.28

-0.46

-0.88

0.32

-0.21

0.06

-0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

422.504

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

17

1 -0.56

10 0.28

11 0.56

12 0.28

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.68

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

12

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

1 6 acceptor

1 6 donor

6 1 7 8 9 10 11 rings

12

5

5

0

0

0

0

0

1

1