25271773

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

3

-1

1

1

2

3

4

5

5

6

6

6

7

7

8

8

8

9

9

9

11

13

13

14

14

7

11

10

12

12

14

22

7

9

10

8

15

10

16

17

11

12

18

13

14

19

20

21

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

7

1

6

8

15

1

1

9

6

11

12

18

1

1

11

1

9

13

14

19

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

21

22

0.6513

-2.8531

-0.5267

-0.577

3.8497

-1.3734

-0.7579

-1.7314

-0.3413

-2.1668

0.8887

-0.4967

2.1223

3.3122

-0.9171

-2.5191

-1.2674

-0.3168

2.2934

3.082

4.0758

4.6407

1.6034

-0.1549

-1.6145

-2.8871

0.0621

0.4278

1.7567

2.0702

-0.5713

0.6018

0.2283

-1.8095

-0.2679

0.5548

2.3482

2.7903

2.312

-0.8023

-1.3295

1.616

0.4609

0.5918

-0.3404

1.0322

1.1831

-0.7175

1.2024

-0.717

-0.6358

0.5118

-0.9042

0.383

-0.5338

-0.0636

-0.3834

-0.0168

-1.5443

0.277

1.471

-1.9754

-0.5428

0.1136

-0.7955

1.4008

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

01819DDD00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

35.9804

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.657

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18410582768681363913

12251169 10 18410288147142400904

12423570 1 17632589231635694613

13024252 1 14707202201873761148

13380535 76 18045216051341410141

15076042 46 18335997435823466820

16945 1 18341620338240356341

193761 8 17763469817212266765

20645464 45 18130786733504995868

20653085 51 15123517990580658560

20871998 184 18339933717536794646

21501502 16 18123470750490046052

23402539 116 18129647720815351911

23419403 2 16912249858165750787

257057 1 17692235761536234942

27216 239 17415532545542570544

2748010 2 18193286186620183717

305870 269 18124874560487128306

369184 2 17275100613618254948

4072396 5 18187640259384845329

53812654 25 18195536010933639263

5706482 22 18266162968402603544

7364860 26 17621881980929288415

81228 2 18267580385099387270

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.1

2.32

1.03

3.9

1.13

-0.15

-1.31

-1.66

-1.02

0.2

0.03

0.12

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

538.72

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

140.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.33

10 0.58

11 -0.06

12 0.91

13 -0.29

14 0.42

19 0.15

2 -0.57

22 0.4

3 -0.9

4 -0.9

5 -0.68

6 -0.59

7 0.48

8 0.05

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 donor

3 3 4 12 anion

7 1 6 7 8 9 10 11 rings

14

2

2

0

1

1

0

0

1

2