439524

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

5

6

6

7

7

7

8

8

8

9

22

9

6

20

21

5

7

8

10

6

11

12

9

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

6

3

9

5

13

2

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

2.171

2.698

0.2154

-2.0098

-0.4914

0.4101

-2.4212

-2.4407

1.8686

-2.5202

-0.2578

-0.2459

0.2338

-2.0247

-2.0716

-3.5127

-1.9862

-2.2446

-3.5269

0.8602

0.4311

3.1132

-1.4441

0.7592

1.5429

-0.3827

-0.4731

0.1021

-1.0696

1.0866

-0.1213

-0.8771

0.0095

-1.5338

-0.388

-0.559

-2.1071

-1.0841

1.6656

1.5734

1.143

1.9055

2.0243

-1.5883

0.0628

0.1621

-0.5507

0.4553

0.7128

-0.3914

-0.8473

0.4227

-0.0262

1.2913

1.6723

0.8579

-1.3541

-1.7304

-0.8654

-0.9402

1.2332

-0.5365

0.5659

-1.2516

0.3214

0.2946

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B4E400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

11.0487

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932741 1 15913323602339144211

12932764 1 18059863877947094307

14390081 3 18343866640522328400

15310529 11 18201438103531368031

23552423 10 18260272918983103114

24536 1 17969229000118698793

29004967 10 18187088381440173690

3248919 1 17967817179759390754

369184 2 18202566172391297115

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

168.5

4.02

1.37

0.83

0.53

0.11

-0.03

-0.26

0.03

-0.1

-0.14

-0.31

-0.06

-0.36

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

311.843

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

106.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

4

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

8

1 -0.65

2 -0.57

20 0.36

21 0.36

22 0.5

3 -0.99

6 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

1.8.1

OEShape

openeye.com

2012.05.21

6

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

3 1 2 9 anion

3 4 7 8 hydrophobe

9

1

1

0

0

0

0

0

1

1