6987

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

4

5

5

5

6

7

7

8

8

8

9

9

9

10

11

11

11

6

3

4

6

12

8

9

13

5

14

15

7

16

17

10

10

11

18

19

20

21

22

23

24

25

26

27

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

2

3

4

6

12

3

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

23

24

25

26

27

-0.4879

-0.8152

-1.6557

0.1034

1.2582

-0.0045

1.9448

-2.4538

-2.5892

1.3811

3.3189

-1.4723

-1.011

-0.4351

0.539

0.9015

1.9797

-1.8112

-3.1759

-3.0144

-2.043

-3.2899

-3.1818

1.8959

3.7539

3.2814

3.9929

-2.3306

0.0407

0.4325

1.1652

1.4334

-1.2033

0.1693

1.7026

-0.7088

-1.044

0.343

-0.2169

0.6323

2.0917

0.8562

1.9793

2.0848

2.5865

1.8947

1.6223

-1.5579

-0.3801

-1.061

-1.9448

-0.608

1.0069

0.7806

-0.4658

-0.6887

0.5222

-1.165

-0.2025

-0.368

0.2448

0.2346

0.921

0.1431

0.8245

-1.531

1.3878

-1.385

-2.1269

0.6788

-0.7108

0.1842

1.0363

-0.7029

1.3421

1.6971

0.0697

0.4594

1.1498

1.6942

0.081

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001B4B00000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.5963

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18186524297446613657

12251169 10 18187369809183066609

12423570 1 13927548028665711983

13024252 1 15068884331453708636

14128692 85 11386670506121514113

15076042 46 18336556030674638961

15775835 57 17632291246683417601

16945 1 18340208604017667006

18185500 45 17544477912769650535

18534176 82 13829547895783454356

20645464 45 18131627894286310980

20653085 51 14764348296841505728

21028194 46 17989489627742682586

21040471 1 18413395345036769708

241688 4 15386380056520182376

2748010 2 18266464213050545790

5084963 1 17988660591711994573

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

3.84

1.87

0.99

0.88

0.42

0.04

-0.82

-1.71

-0.53

0.29

-0.05

-0.07

0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

438.757

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

3

6

4

5

1

2

7

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.57

10 -0.14

11 0.14

2 0.06

24 0.15

5 0.14

6 0.49

7 -0.28

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

3

1 1 acceptor

3 3 8 9 hydrophobe

6 2 4 5 6 7 10 rings

11

1

0

1

0

0

0

0

1

8