11877134

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

6

-1

1

1

2

2

3

3

4

4

5

5

6

7

8

8

8

9

9

10

10

11

11

12

11

12

8

19

9

20

10

21

12

22

13

13

9

10

14

11

15

12

16

13

17

18

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

8

2

9

10

14

1

1

9

3

8

11

15

1

1

10

4

12

8

16

2

1

11

1

13

9

17

2

1

12

1

5

10

18

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

22

-0.2013

1.6449

-0.5209

1.9432

1.5079

-2.8515

-2.7418

1.3215

-0.2033

1.9538

-0.7867

1.2068

-2.2725

1.7452

-0.6201

2.9997

-0.6639

1.5521

1.3775

-1.4675

1.017

1.4126

1.1325

-0.8007

-1.706

-0.5042

1.9756

-0.8583

1.2475

-1.0972

-1.1456

-0.0274

0.2612

1.3125

0.2101

-2.0788

-1.7992

0.1253

0.6827

1.9513

0.1129

-1.9262

-0.5658

2.9297

-0.5488

1.8327

-0.9595

-1.7695

0.8607

0.4658

-0.4218

0.4765

0.3143

-0.425

0.4134

-0.3637

0.1248

0.2341

1.0905

-0.1343

1.4181

-1.1847

2.026

-0.9618

-2.0588

0.7006

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B53B0E00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

32.3262

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

66.096

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16755814195455404098

12932764 1 18260554420193607465

14128692 85 17750518360553200418

15775835 57 18260835890469318317

16945 1 18115893899587460882

20511035 2 18114730543466008757

20653091 64 17530963553433432442

21040471 1 18188776170301175024

230 275 18189049953076004001

23552423 10 17313388885536200699

241688 4 16897087137198713259

2748010 2 18410013268955817117

430814 3 15866061215594730078

4369600 1 18270128885532854292

5084963 1 18190200025148335849

528886 8 18056217798684268959

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

226.45

3.33

1.69

1.21

2.16

0.29

0

0.27

0.07

-0.21

-0.1

-0.78

-0.25

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

464.896

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

8

3

7

10

1

6

9

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.56

10 0.28

11 0.17

12 0.56

13 0.91

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.9

7 -0.9

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

13

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 acceptor

3 6 7 13 anion

6 1 8 9 10 11 12 rings

13

5

5

0

0

0

0

0

1

1