9989254

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

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

4

4

5

5

6

6

7

7

7

8

8

5

18

6

19

8

20

5

6

7

9

8

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

6

7

9

1

1

5

1

8

4

10

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

1.3063

-1.9375

2.4828

-0.894

0.5022

-1.8522

-0.8403

1.2327

-1.2999

0.422

-2.859

-1.5314

-1.8286

-0.536

-0.1448

0.6708

1.4577

0.8424

-2.2506

2.9274

-0.9991

1.5484

1.0121

-0.6173

-0.0203

0.4414

-1.8096

0.4443

-0.9784

0.8213

0.0264

0.8088

-2.2758

-1.5117

-2.5757

1.2064

-0.3943

-1.2587

1.2129

1.296

1.144

0.5073

-0.3953

0.189

0.4831

-0.3804

-0.7718

-0.776

1.1437

1.181

-0.5004

-1.3594

-0.8534

-1.7801

-0.4147

-1.3211

-1.4415

1.9582

1.3646

-1.2123

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00986C8600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.6526

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.53

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18202288026109147254

137420 1 12262849697399688591

16714656 1 18199759213679158151

18185500 45 18189041148292606135

20096714 4 18260833674150084005

20653085 51 18194429820790200980

21040471 1 18201431424767474043

23552449 1 18055638575052517764

24536 1 18342166748343253415

29004967 10 14907081420270964630

5084963 1 18117822340246171875

5943 1 17899940985497711115

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

147.03

2.68

1.58

0.97

0.83

0.25

-0.06

-1.08

0.27

-0.68

0.07

0.21

0.17

-0.53

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

264.953

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

95.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

22

11

8

23

2

18

19

3

9

6

10

5

16

21

15

7

14

12

20

17

4

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

5 0.28

6 0.28

8 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 7 hydrophobe

8

2

2

0

0

0

0

0

1

1