52921562

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

7

7

7

9

9

10

10

10

11

6

10

8

12

19

12

6

8

9

7

13

8

14

15

11

12

11

16

17

18

1

1

2

1

1

2

1

1

1

1

1

1

1

1

2

1

1

1

1

1

6

1

5

7

13

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

2.471

-0.4776

-2.2731

-2.7655

0.3375

1.7359

1.9223

0.3659

-0.5375

1.3184

-0.124

-1.973

1.8796

2.344

2.4148

1.4141

1.6233

-0.8542

-3.2296

-1.0747

2.5548

0.7957

-1.0958

0.4023

0.252

1.6944

1.7284

-0.628

-2.3555

-1.9071

-0.3663

0.1511

2.3961

1.8182

-3.2221

-2.6647

-2.7139

1.0065

0.5011

0.3743

-0.6151

0.5723

-0.1246

-0.4912

0.0318

0.1183

-0.1114

-0.1182

-0.1401

0.0029

-1.5737

-0.6926

1.0007

0.5436

-1.1231

-0.1378

-0.5596

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.04.04

032784DA00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

35.3455

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.763

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 9435245243615996934

16945 1 18266743471871571718

193761 8 18122911932194819740

21040471 1 18050287273635207596

2334 1 18338796831008396828

23552423 10 18261962851254045702

23559900 14 16974772045446190070

241688 4 17617658752698938834

2748010 2 18410289241741597148

5084963 1 17554336091090389363

5255222 1 18048875491909441341

528862 383 18262512731595858394

53812653 166 18053947539317611896

66348 1 18194961833867088846

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

228.21

3.22

2.67

0.7

0.96

0.52

-0.01

-0.73

-0.26

-0.57

-0.16

-0.03

-0.03

0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

472.821

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.6

Conformer

RMSD

7

2011.04.04

0.4

Diverse Conformer

ID List

6

2011.04.04

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.45

10 0.37

11 -0.29

12 0.71

18 0.15

19 0.5

2 -0.57

3 -0.65

4 -0.57

5 -0.39

6 0.44

7 0.05

8 0.58

9 0.12

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

3 3 4 12 anion

4 5 6 7 8 rings

6 1 5 6 9 10 11 rings

12

1

1

0

0

0

0

0

1

2