22276

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

10

10

11

3

10

18

3

4

5

12

13

14

6

7

15

16

17

8

19

9

20

11

21

11

22

23

24

25

26

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

1

2

3

4

5

12

3

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

23

24

25

26

-3.2405

-0.8789

-1.8408

0.5678

-1.1456

1.1762

1.2289

2.5027

2.5552

-4.117

3.1921

-1.0304

-1.6719

-1.6091

-2.0878

-1.2412

-0.3655

-3.4789

0.6461

0.767

2.9985

3.0908

-3.92

-4.0107

-5.1584

4.2243

0.1525

-0.4005

0.3637

-0.1151

-1.9112

1.0177

-0.9976

1.2792

-0.7359

0.9448

0.4024

-0.0446

0.0509

1.4354

-2.1226

-2.3351

-2.4578

-0.8327

1.706

-1.88

2.166

-1.4151

2.0157

0.6708

0.771

0.6069

-0.0791

-0.653

0.2791

-0.2781

-0.6739

-0.7795

0.5521

-0.4359

0.8957

0.7707

0.4018

-1.6825

1.3182

0.2257

-1.1928

0.3317

-1.2166

0.0269

-1.4308

0.9791

-0.8198

1.5526

0.6568

1.8255

0.4821

0.6706

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000570400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

25.0413

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18334011657741387127

10465860 228 17985841323982242681

10980938 120 18260264148707221084

11769659 78 8574449603000550452

12138202 97 15626213662953871261

12251169 10 18186805772829467201

12932764 1 17895463800077265414

14325111 11 18413390934347988703

15775835 57 18411421743008152209

15906896 17 18129657646653980815

16945 1 18188755207014150830

17844478 74 16732976509732738196

18186145 218 14045747015010840631

18511873 20 18411979152722566226

20281407 28 13695586637660767753

20361792 2 11891340893426529139

20871998 22 17973999558076730690

23402539 116 17060048225078701737

2748010 2 17686316704207856214

276578 36 18130512946245652707

29004967 10 17022892450537811212

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

221.39

5.86

1.47

0.95

4.36

0.4

0.03

-2.15

1.74

0.04

-0.21

-0.07

0.04

-0.84

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

443.322

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

130.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

9

6

4

8

7

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.9

10 0.27

11 -0.15

18 0.36

19 0.15

2 0.14

20 0.15

21 0.15

22 0.15

26 0.15

3 0.27

4 -0.14

6 -0.15

7 -0.15

8 -0.15

9 -0.15

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

4

1 1 cation

1 1 donor

1 5 hydrophobe

6 4 6 7 8 9 11 rings

11

1

0

1

0

0

0

0

1

1