25310

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

9

6

13

2

1

8

4

10

6

14

2

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

0.4385

-1.1845

1.6035

-1.7392

-0.8712

-0.6333

0.7804

-1.5277

1.3291

-0.8746

2.6789

-0.5977

0.7673

-2.5085

1.4723

-1.459

2.6019

3.4473

3.0152

-0.5785

2.451

-0.9064

-0.8688

1.4854

-2.2759

-1.8418

-0.1022

1.8391

-0.9989

-0.9057

0.1068

0.517

1.477

0.6991

-0.9281

-1.1984

0.0689

0.7387

2.2264

0.4882

0.0515

1.7378

-2.9494

-1.8973

0.08

2.8104

0.4937

-0.1546

-0.5843

1.4922

-1.4533

-0.4681

0.1072

0.0951

-0.0698

-0.0767

0.6187

-1.5623

1.1642

-0.3912

-1.1353

0.4694

1.6911

0.1872

0.5271

-0.5083

-0.112

1.9592

-1.494

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000062DE00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.8683

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.801

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 14241069337004178205

13024252 1 16443885254821204240

16945 1 18270410493489962369

18185500 45 16610536333756709396

21040471 1 18340202999196206344

241688 4 18049150361221273608

2748010 2 18194402190980528236

5084963 1 17772739477412469735

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

2.53

2.12

1

1.41

0.48

-0.05

-0.01

-0.55

-0.35

0.55

-0.32

-0.27

0.32

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

392.078

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

3

4

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