41097325

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

6

1

1

1

1

1

1

1

1

1

1

-1

1

2

3

3

3

3

4

4

5

5

5

6

6

7

7

9

9

10

10

11

8

8

4

5

8

12

6

7

13

14

15

9

16

10

17

11

18

11

19

20

1

2

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

3

4

8

5

12

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

1.9525

2.8095

1.1828

-0.2521

1.5484

-0.8902

-0.9559

2.0715

-2.2323

-2.2979

-2.9362

1.3586

1.5907

0.8474

2.5489

-0.3721

-0.4712

-2.7285

-2.8459

-3.9807

-0.3099

1.3371

-0.1691

-0.0489

-1.5843

-1.1062

1.1211

0.3435

-0.9936

1.2338

0.1764

0.4871

-2.3062

-1.9528

-1.5735

-2.0251

1.954

-1.815

2.145

0.2647

1.4783

0.1509

-0.7588

-0.37

-1.2307

0.2784

-0.6552

0.4007

0.6418

-0.2919

0.3566

-1.6235

-0.4085

-1.9875

-1.6789

0.5334

-1.1578

1.1504

-0.5131

0.6404

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0273186D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.6209

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.427

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18334583472792176481

11031198 65 17561086907875277724

12326174 3 16988013686720462582

12524768 44 18408890628786526093

12932764 1 17531252716570498717

13839132 238 18338801113154360925

15219456 202 18342746186802692166

15310529 11 16702302317630568205

15775835 57 17822292349036397329

16945 1 17822020791576698095

19973954 147 18199755756035474809

20645464 45 18410573959503018627

20715346 28 18337967726638163791

20871998 184 18196097861476003815

21040471 1 17898014534057360597

23235685 24 18131068255441685480

23552423 10 17241907568935582789

2748010 2 18263093136628498311

3248919 1 18272083868757131977

369184 2 17967242105329609641

5084963 1 18265631883006769127

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

4.15

1.46

1.08

0.3

0.08

0.07

-0.73

0.7

-0.12

-0.23

-0.48

0.2

0.66

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

443.844

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

122.9

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

4

3

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.9

10 -0.15

11 -0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.9

20 0.15

3 0.04

4 -0.14

6 -0.15

7 -0.15

8 0.91

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

1 5 hydrophobe

3 1 2 8 anion

6 4 6 7 9 10 11 rings

11

1

1

0

0

0

0

0

1

1