4626

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

7

7

8

8

8

10

10

10

6

19

9

11

7

9

10

11

20

21

7

8

12

13

14

9

15

16

11

17

18

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

8

12

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

2.9583

0.4298

-2.1997

0.0862

-3.4407

2.16

0.7467

2.0036

0.7628

-1.2076

-2.2994

2.6493

0.2357

0.7046

1.8061

2.8572

-1.2521

-1.3406

2.5103

-4.2601

-3.5105

1.0558

-2.1536

-0.571

0.1594

0.8524

0.7435

1.2588

-0.7709

-1.0485

0.3239

0.1501

1.1762

1.4276

2.1558

-1.0891

-1.3128

1.3057

-0.4549

0.709

0.8165

1.4275

-0.5744

-0.5644

1.0863

-0.3062

-0.2252

0.5641

0.3621

0.6563

-0.1626

-0.9332

0.0973

1.4406

1.3153

-0.2625

1.6848

0.2406

-1.414

-1.6916

-1.3648

0.372

-1.0587

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000121200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

17.9426

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18409445877636881556

10857977 72 17676766577852319561

12932764 1 17489296474131219969

14325111 11 18411416249755374164

15775835 57 18202557406194416205

16945 1 17060626598407129264

20201158 50 18263639567953199603

20653085 51 15697452150935997042

21040471 1 18269825570794948018

23235685 24 18411976979221311464

29004967 10 18338515244394185115

5084963 1 17631729503531234769

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

198.8

4.24

1.49

0.9

2.04

0.56

0.04

-1.32

0.25

-0.59

-0.14

0.08

0.04

0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

400.75

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

117.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

8

4

6

3

9

7

2

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.68

10 0.36

11 0.57

19 0.4

2 -0.57

20 0.37

21 0.37

3 -0.57

4 -0.66

5 -0.8

6 0.28

7 0.3

8 0.06

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 5 donor

5 4 6 7 8 9 rings

11

1

0

1

0

0

0

0

1

4