19233

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

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

6

6

6

7

7

8

8

9

9

10

10

10

11

6

19

7

20

8

22

9

23

11

7

8

12

9

13

10

14

11

15

16

17

18

21

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

8

7

12

2

1

7

2

9

6

13

2

1

8

3

10

6

14

2

1

9

4

11

7

15

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

21

22

23

1.0816

-0.2307

2.3552

-1.6786

-3.7258

0.9976

-0.298

2.3135

-1.5616

3.5474

-2.8005

0.9356

-0.3521

2.3952

-1.5454

3.6393

4.454

3.5219

1.091

-0.861

-2.8577

2.2562

-1.6345

1.4322

-1.1377

-1.3416

1.2126

-0.4352

0.4266

-0.3965

-0.3753

0.48

0.5063

-0.3714

0.9514

-1.1199

-0.9195

1.1872

1.2076

-0.108

1.0771

0.9798

-1.8747

-0.9251

-0.869

0.5831

0.9631

1.3405

-1.0742

-1.0781

-0.4828

-0.0494

0.1223

-0.0279

0.1263

-0.1598

0.3202

-1.0107

-0.7012

0.92

0.9627

0.6747

-0.1927

-1.0947

1.8241

1.2757

1.2727

-1.9184

-1.8179

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00004B2100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.7165

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.686

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 16272211894342565626

12897270 3 17894347770163478839

12932764 1 18343008999993475255

14325111 11 18040714736245874048

15310529 11 17489870410162487605

15477762 27 18060700619164993942

16945 1 17604163561506382818

20201158 50 18412268345750336882

20645477 70 18130788893652396359

21293036 1 17894631482617658213

23235685 24 17313098670395949139

23402539 116 17967802890593120774

29004967 10 17989489593541167250

5084963 1 18333733515717521809

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

5.38

1.19

0.98

0.63

0.06

-0.05

-0.33

1.06

-0.25

0

-0.01

-0.06

0.51

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

371.115

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

121.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

10

4

16

15

9

2

13

3

17

5

11

8

6

7

12

14

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

11 0.45

19 0.4

2 -0.68

20 0.4

21 0.06

22 0.4

23 0.4

3 -0.68

4 -0.68

5 -0.57

6 0.28

7 0.28

8 0.28

9 0.34

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

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 acceptor

11

4

4

0

0

0

0

0

1

10