6604828

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

21

11

12

22

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

10

8

11

2

1

9

5

8

12

15

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

-1.6925

-1.5047

2.7634

2.3851

0.5872

-2.4143

-1.2016

0.0362

1.1828

-0.8237

-1.4763

2.1583

0.1989

-0.0567

1.718

-1.415

-0.9097

0.6265

-2.6189

-3.213

-1.8737

3.4078

-1.7248

-1.2406

-0.4907

-0.8285

1.1046

0.9214

0.5082

0.5471

0.8945

1.4279

-0.8932

-0.2259

-0.38

1.3584

1.7957

1.2758

2.4851

0.2403

0.2897

0.8916

-2.6434

-1.2266

0.8196

-1.4

1.2342

-0.9881

-1.1238

0.9419

0.2516

1.1477

0.1962

-0.9012

-0.2288

0.0506

1.7076

1.8824

0.5141

-1.8103

-0.62

-1.6659

1.7147

0.3099

0.5272

1.1598

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0064C81C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.3541

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.932

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 9424592955832930965

13024252 1 15719684155690504728

15310529 11 16950859006890063548

16945 1 18263370204615491041

20653085 51 12324519775593027350

20711983 138 17773610321034573086

21922407 69 17558830830237222920

23235687 12 18410569591779962416

23552423 10 17823991231945344397

29004967 10 17972877243944944289

369184 2 16486967367192186073

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

3.29

1.5

1.3

1.5

0.17

0.07

0.88

-0.48

-0.64

0.19

-0.02

0.05

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.118

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.65

10 0.27

11 0.66

12 0.66

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

22 0.5

3 -0.65

4 -0.57

5 -0.9

6 -0.99

7 0.33

9 0.33

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

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1