123868

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

-1

3

1

1

2

3

3

3

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

4

5

6

7

8

11

12

13

14

15

16

17

18

19

20

9

21

22

10

23

24

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

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18

19

20

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24

-3.8703

-2.6851

2.2129

0.9602

3.2769

2.3697

2.2824

-0.241

-1.489

-2.8165

0.9409

3.1196

4.2575

3.2054

2.1974

3.392

1.669

3.3124

2.0059

1.6242

-0.266

-0.2855

-1.4776

-1.4972

-0.6676

1.2834

0.023

-0.6969

-1.0653

0.8421

0.8652

0.1323

-0.7411

0.0251

-1.3083

-1.6722

-0.581

-1.6817

0.201

1.2331

1.6814

1.2199

0.2513

1.733

0.785

0.7662

-1.3665

-1.4168

0.0135

-0.0126

0.001

0.0345

-0.0532

1.2635

-1.254

0.0248

-0.014

-0.0037

0.8516

-0.9515

-0.0951

0.8495

2.1341

1.2844

1.247

-1.3637

-2.1174

-1.1539

-0.8534

0.9169

-0.9158

0.851

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001E3DC00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

25.094

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.352

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 10159696893505207735

12162725 195 18186805776918862109

12932764 1 18060420239552623751

14325111 11 18410855456012614027

14344429 50 17917993888942662304

14390081 3 18272365378114660681

170605 34 17168716365609158884

177051 138 18409448089692816467

190213 19 18114179748296395799

21028194 46 18342458131878165519

3248919 1 18040713696953550227

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

184.09

6.38

1.14

0.93

3.34

0.07

0

-0.48

-0.01

-0.23

0.01

-0.82

0.3

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

335.067

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.9

10 0.91

11 0.36

2 -0.9

3 -0.75

4 -0.39

5 0.5

6 0.5

7 0.5

8 0.27

9 -0.11

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 2 acceptor

1 4 donor

3 1 2 10 anion

10

0

0

0

0

0

0

0

1

1