6306

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

4

5

5

6

6

6

7

7

7

8

8

8

9

22

9

5

20

21

5

6

7

10

9

11

8

12

13

14

15

16

17

18

19

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

6

10

2

1

5

3

4

9

11

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

1.7318

2.2594

0.6284

-0.8499

0.5599

-1.3284

-1.8909

-2.7052

1.5949

-0.8062

0.8584

-0.6102

-1.3472

-1.5242

-2.1186

-2.8257

-2.7682

-2.9027

-3.4975

0.4726

1.5632

2.4077

1.0709

0.4785

-1.6112

-0.1966

-0.8012

0.7162

-1.2949

1.3375

0.3007

0.424

-1.42

1.5338

0.1596

-1.9957

-1.865

-0.8738

1.8589

2.0653

0.5847

-1.0328

-2.0056

1.7712

-1.2228

0.9014

0.9265

-0.5113

-0.2932

0.6425

-0.7794

0.4485

-0.1121

-1.4171

-1.1465

0.776

1.5865

-1.5374

0.1273

-1.1625

-0.5118

1.2424

0.4911

1.7505

1.026

-1.1008

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000018A200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.591

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.58

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

14390081 3 17988923340795149985

15775835 57 18342177743407050089

18185500 45 18410566280106755181

20653085 51 18130244734222865096

20711978 78 16950847990193428539

21040471 1 18201444623196706381

23552423 10 18410576175601031871

24536 1 18187651335593753062

29004967 10 17168424844207875553

5084963 1 18188757461608289094

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

168.5

3.29

1.53

1.05

0.65

0.29

-0.04

-1.32

0.1

0.61

0.06

-0.36

0.02

-0.55

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

311.09

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

106.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

8

15

2

4

16

10

14

5

7

12

13

6

9

11

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.65

2 -0.57

20 0.36

21 0.36

22 0.5

3 -0.99

5 0.33

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

1 7 hydrophobe

1 8 hydrophobe

3 1 2 9 anion

9

2

2

0

0

0

0

0

1

1