2724705

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

8

8

9

9

10

11

11

6

10

10

11

7

19

8

20

9

21

7

11

12

8

13

9

14

10

15

16

17

18

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

11

12

1

1

7

3

8

6

13

2

1

8

4

7

9

14

1

1

9

5

10

8

15

2

1

10

1

2

9

16

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

0.633

1.7237

-1.5357

-0.4469

-1.6045

0.7751

-0.5552

-1.0333

-0.6228

0.7368

1.9297

1.0173

-0.4594

-2.122

-0.5735

1.0306

2.8851

1.9862

-1.6199

-0.7525

-1.3215

0.1301

-0.8054

1.7465

-0.2312

-1.5023

1.1631

1.273

-0.0664

-1.2747

-1.0495

0.6168

2.1079

2.0309

-0.0577

-2.1691

-1.8952

0.7935

1.015

1.0838

0.5055

-2.2767

-1.447

0.3736

-0.6245

2.1898

-0.9726

-0.4654

0.3014

0.897

0.0347

-0.6382

0.3512

-0.962

1.0867

1.0273

0.6676

-1.2674

-0.1543

1.3678

-1.3315

2.746

-1.4881

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0029936100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

36.1522

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.729

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 12522204570222607729

13024252 1 17241870164102552400

137420 1 8183269088349213830

16945 1 18044076059287718404

18185500 45 17909272721092313014

21040471 1 18194686968813528292

21922407 69 15939549209603951504

29004967 10 17829882483945391490

5084963 1 18056507026056005698

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

1.91

1.65

1.36

0.37

0.27

0.46

-0.16

0

-0.43

-0.4

-0.28

-0.01

-0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

415.771

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

109.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.56

10 0.56

11 0.28

19 0.4

2 -0.56

20 0.4

21 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

8 1 2 6 7 8 9 10 11 rings

11

5

5

0

0

0

0

0

1

1