2724488

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

7

7

7

8

8

9

9

10

10

11

12

12

9

11

7

20

8

21

10

22

11

23

12

24

8

9

13

10

14

12

15

11

16

17

18

19

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

9

8

13

2

1

8

3

10

7

14

2

1

9

1

12

7

15

2

1

10

4

8

11

16

1

1

11

1

5

10

17

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

-0.7876

-0.5434

2.0898

2.8378

0.5784

-3.4464

-0.218

1.2249

-1.1936

1.556

0.511

-2.6091

-0.285

1.4086

-1.2441

1.5907

0.7193

-3.0105

-2.634

-1.3793

1.9737

3.4784

0.8858

-4.3394

-1.1013

2.3494

1.8487

-0.9658

-1.9224

-0.6958

1.2351

0.8229

0.0793

-0.4967

-1.5641

0.4107

1.5666

0.7765

-0.15

-0.3384

-2.4752

1.2875

0.5829

2.7255

1.9079

-0.2588

-1.1657

-0.4661

0.5679

-0.7043

0.3109

0.1118

-1.1849

0.0492

0.1232

-0.1798

-0.1345

0.5157

0.1942

0.3305

1.1676

-1.2584

-1.2072

1.6009

0.7639

-0.1853

1.4117

-0.3817

1.2745

0.3

-1.7073

0.358

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0029928800000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.6374

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.96

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410293644410110083

11206711 2 18190462657961140052

12423570 1 11136668530049228328

161256 15 18409166588888318772

16945 1 18335690594790914194

18185500 45 15384162040787385104

193761 8 17543910100939714803

20201158 50 18336825273901047027

20511035 2 18264776638932777026

21040471 1 18194404626242822280

23552423 10 18187652332152681841

241688 4 17691415109244519386

2748010 2 18265057001418038426

5084963 1 18342734079152728338

528862 383 18262230144080056833

66348 1 18337957912231794992

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

3.55

2.12

0.77

1.78

0.56

0.1

-0.5

-0.4

-0.57

0.38

-0.06

-0.13

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

422.212

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

1

5

4

7

6

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.56

10 0.28

11 0.56

12 0.28

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.68

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 6 donor

6 1 7 8 9 10 11 rings

12

5

4

1

0

0

0

0

1

1