7144

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

3

4

4

5

6

6

7

8

9

9

9

10

10

10

4

10

7

20

5

6

9

5

7

11

8

12

8

13

14

15

16

17

18

19

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

1

1

1

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

-2.0141

-1.7297

1.6272

-0.7761

0.3542

1.7698

-0.6336

0.6394

2.8354

-2.0724

0.308

2.7554

0.7648

2.7255

2.9871

3.7379

-1.6336

-1.6333

-3.1315

-1.4385

-0.7623

2.0029

-0.4404

-0.1935

-1.0107

0.9472

1.1941

1.7644

-1.3145

-2.1873

-2.0947

1.4052

2.8439

-2.1262

-1.746

-0.7571

-2.6092

-2.6099

-2.466

2.931

-0.0008

0.0003

0.0003

0.0006

0.0007

-0.0002

0

-0.0004

-0.0003

-0.0001

-0.0009

-0.0022

-0.0012

0.7269

-0.9949

0.2724

0.9105

-0.9102

-0.0002

-0.0001

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001BE800000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.0706

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

14128692 85 18410301332443858958

161256 15 18269279139143478292

16945 1 18194401087237249540

18185500 45 17981324808876607510

193761 8 18410856589852617476

20871998 184 18201154356438038198

21040471 1 18050567335483470116

23552423 10 18260552246676411550

241688 4 18408603656156861024

2748010 2 18411695482986003252

29004967 10 18048597311257146755

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.06

3.21

2.34

0.6

0.34

0.3

0

-1.69

0

-0.7

0

0.04

-0.01

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

400.678

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

112.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

3

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.36

10 0.28

11 0.15

12 0.15

13 0.15

2 -0.53

20 0.45

3 -0.14

4 0.08

5 -0.15

6 -0.15

7 0.08

8 -0.15

9 0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

1 2 donor

6 3 4 5 6 7 8 rings

10

0

0

0

0

0

0

0

1

3