10877097

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

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

4

4

5

5

6

6

7

7

7

8

8

5

18

6

19

8

20

5

6

7

9

8

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

6

9

2

1

5

1

4

8

10

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

0.8931

-3.0481

3.0867

-0.6882

0.7073

-1.7972

-1.0033

1.8498

-0.719

0.7617

-1.6134

-1.8816

-0.3002

-0.9501

-2.004

1.847

1.8019

1.7752

-2.9712

3.7946

-1.569

-0.2844

0.0877

0.2722

-0.1951

-0.6484

1.7173

0.6197

0.2165

-0.1418

-1.6969

-0.574

2.4184

1.8461

2.0174

0.5423

1.6715

-1.8318

-0.3806

0.6173

0.0832

0.2486

-0.1228

0.2146

-0.2617

-0.32

-0.1849

0.3431

1.3114

-1.356

-0.0663

-1.4092

0.2746

-1.2713

0.1427

1.4352

0.0502

-0.2308

1.2131

0.2821

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00A5F8A900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.7661

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.532

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18338508759162431793

11062470 55 16732699467378509037

12897270 3 18410569587105018124

14325111 11 18411136926973977704

16714656 1 18341330080050088004

21040471 1 17978506438531438460

23235685 24 18261108603596577066

23552423 10 18116717313601066218

24536 1 18122042239739866397

29004967 10 18334018319478314987

5084963 1 18272934933812250704

5460574 1 9295294940723575938

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

147.03

3.75

1.37

0.64

0.43

0.22

-0.01

-0.26

0.13

-0.21

-0.05

-0.03

0.03

0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

264.329

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

95.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

18

23

3

17

22

4

13

5

16

12

11

7

14

19

9

20

21

8

15

6

10

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

5 0.28

6 0.28

8 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 7 hydrophobe

8

2

2

0

0

0

0

0

1

1