19188

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

6

6

7

7

7

8

8

9

9

10

4

7

11

19

11

5

6

8

12

9

13

11

14

15

10

16

10

17

18

1

1

1

1

2

2

1

1

1

2

1

1

1

1

2

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

0.6409

3.8041

3.1735

-0.671

-1.1694

-1.5174

1.5676

-2.514

-2.8621

-3.3603

2.9081

-0.5506

-1.1349

1.679

1.2547

-2.9039

-3.5212

-4.4076

4.6894

-0.4328

0.9491

-1.2123

-0.2087

1.0941

-1.282

0.5905

1.3238

-1.0522

0.2507

-0.02

1.9543

-2.299

1.2831

1.1144

2.3375

-1.8877

0.4294

0.5777

-0.5532

0.4242

0.0806

-0.2696

-0.2569

0.0092

-0.1922

0.0345

0.3006

0.3132

0.1096

-0.4945

0.0011

-1.0329

0.7196

0.0384

0.5174

0.5386

0.6256

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00004AF400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.1776

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.434

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18413105031017727488

12251169 10 18409169943178525748

12932764 1 17632570587161355342

13024252 1 14562528475424541965

14144814 61 18408604751389170106

14325111 11 18411138017547465836

14445660 50 18340777008542747993

190213 19 17676488349728336378

20528008 55 18412821395761825965

20645464 45 18130514054515799375

20871998 184 18200318839486511911

23402539 116 18342730828648384439

23463225 33 18334860497919056982

3248919 1 17458632241319679614

369184 2 18412544310273288359

6333449 129 18342174471084672789

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

208.77

6.33

1.38

0.66

4.26

0.04

0

-0.18

-1.1

-0.43

-0.03

-0.03

-0.01

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

429.269

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

3

9

2

6

4

5

8

12

10

11

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.36

10 -0.15

11 0.66

12 0.15

13 0.15

16 0.15

17 0.15

18 0.15

19 0.5

2 -0.65

3 -0.57

4 0.08

5 -0.15

6 -0.15

7 0.34

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

5

1 1 acceptor

1 2 acceptor

1 3 acceptor

3 2 3 11 anion

6 4 5 6 8 9 10 rings

11

0

0

0

0

0

0

0

1

1