68197422

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

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

8

12

1

1

7

5

6

11

13

3

1

8

2

9

6

14

2

1

9

3

8

10

15

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

0.4362

-2.2202

-2.8516

3.4513

0.7982

0.1177

1.1513

-1.3012

-1.6151

-0.5181

2.5518

0.1675

1.2016

-1.4494

-1.7504

-0.5141

-0.7429

1.498

2.8813

2.5845

0.4092

-2.121

-3.0391

4.3338

-2.271

-1.5297

1.1982

0.6633

1.3496

-1.0354

0.0233

-0.6257

0.7978

1.77

-0.3404

-1.2181

0.0815

-0.7285

0.8252

1.8885

2.7648

2.0297

-1.2984

-0.4011

-2.1262

-1.4514

2.1037

0.4156

-0.4355

0.4187

-0.3265

-0.1412

0.3084

0.2062

-0.2139

-0.1971

0.2615

-0.167

0.2865

1.2869

-1.3105

-1.2786

1.3499

-1.2585

0.2356

0.0123

-0.1282

1.38

-1.3967

1.3829

-0.0254

0.1832

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

04109C2E00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.3327

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.836

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 12108084257244612769

12897270 3 18340206289130560204

13380535 76 18338229354397023703

14325111 11 18410292506259665768

16945 1 18266745688016804072

193761 8 17474950926453071960

20588541 1 18338518534571398165

20871998 184 18342461490405493127

21040471 1 18266179418101077265

23235685 24 18338509746931303397

23402655 69 18196635325779410389

23552423 10 18115306812118406548

241688 4 16538766158840812650

2748010 2 18339356495391302269

369184 2 16877940516664427280

5084963 1 17987800855102334611

528886 8 18411694370320396304

6333449 129 18341046406393214496

66348 1 18410851100757494401

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.79

1.97

0.65

1.56

0.44

-0.01

-0.75

0

-0.53

0.1

-0.02

0.03

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

389.283

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.5

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

6

11

9

13

10

7

3

4

5

8

12

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

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

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

2

2

0

0

0

0

1

1