11400799

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

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

5

5

6

6

7

7

8

8

8

9

9

5

18

6

19

7

20

9

21

6

7

8

9

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

1

5

1

7

6

8

2

1

6

2

5

9

10

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

-0.7838

1.4517

-2.7182

2.9823

-0.653

0.8536

-1.3697

-1.3898

1.6269

0.9741

-1.3684

-0.9108

-2.4343

-1.3687

-0.9401

1.2327

1.6283

-0.4436

1.4831

-2.6991

3.4513

-0.3756

-1.4704

1.0243

0.8514

-0.2647

-0.2471

1.0265

-1.4634

0.9192

-0.2168

1.1384

1.9157

-1.5056

-1.4306

-2.4098

1.888

0.8608

-1.2453

-1.4642

0.9074

1.5973

1.3993

0.0531

-0.0043

-0.1952

-0.0226

-0.3794

-0.4596

-0.632

0.2407

-1.4689

-1.5484

-0.0199

-0.3032

-1.7262

-0.3106

-0.0733

1.3337

1.6687

1.0245

0.961

0.2163

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00ADF65F00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.9414

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.621

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18196922481984522774

14390081 3 18343015614301451676

20096714 4 18337668607619257613

20653085 51 18341339971571091996

21040471 1 18341044142607754981

23552423 10 18408036312546997190

24536 1 17385733529344614406

29004967 10 18046628077468738651

5084963 1 17986396813450909048

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

161.74

3.27

1.47

0.85

1.12

0.3

-0.21

-1.16

0.27

-0.28

0.16

-0.19

0.07

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

299.921

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

102.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

8

21

20

3

17

1

19

4

10

15

18

16

6

5

14

12

11

7

9

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

3 -0.68

4 -0.68

5 0.28

6 0.28

7 0.28

9 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

8

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

9

2

2

0

0

0

0

0

1

1