2537

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

6

7

7

7

9

9

9

10

10

10

11

11

11

8

3

4

9

10

5

8

11

6

7

12

6

13

14

15

16

8

17

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

1

1

1

1

1

1

1

1

1

1

1

1

1

3

2

5

8

11

3

1

4

2

6

7

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

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25

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27

-2.5236

0.9678

-0.2144

0.6028

-0.0159

0.5689

-0.8584

-1.3694

2.3676

0.9057

-0.431

1.2723

0.6783

-0.9584

-0.048

1.5732

-0.9222

-1.4018

2.5336

3.1412

2.5459

1.6122

-0.0812

1.1747

0.4428

-1.2923

-0.6326

0.3669

0.2884

0.5208

-1.2103

-0.564

-1.7483

-1.1836

-0.0317

0.5153

1.1276

1.919

-1.7778

-0.2453

-0.8477

-2.6478

-2

-0.9376

-2.1053

0.0122

0.1571

1.5824

0.7384

1.1504

2.171

2.2768

1.9524

2.625

0.2597

0.4111

-0.5698

0.6019

-1.6533

-0.8515

1.1146

0.2721

-0.1924

1.7038

-1.0963

1.2529

-2.4382

-2.1359

-0.9503

-1.2082

2.1767

0.8944

-1.1475

0.4966

-0.3673

2.4456

2.1737

1.5025

-1.6497

-1.7726

-0.2839

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000009E900000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

45.5559

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

10702982 57 17059765714998756366

12423570 1 14860341893585486455

13024252 1 15800102487933614696

137420 1 12616704927318302423

15557651 10 18343009008662726072

16945 1 18270977781365510386

369184 2 15648437035393806496

5084963 1 18337934723750752232

68250623 7 16696424186418110912

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.05

1.72

1.52

0.05

0.02

-0.01

0.43

-0.35

0.01

0.3

-0.11

0.07

0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

469.959

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

2

1

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

4

1 -0.57

3 0.06

7 0.06

8 0.45

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

3

1 1 acceptor

3 2 9 10 hydrophobe

7 2 3 4 5 6 7 8 rings

11

2

0

2

0

0

0

0

1

2