439183

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

15

8

8

8

8

8

8

8

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

6

6

8

9

9

9

10

10

2

4

5

7

9

10

15

16

17

11

18

11

10

12

13

11

14

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

10

3

11

9

14

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

-2.1755

-0.5943

1.6823

-2.2628

-2.7497

2.2445

-2.8484

2.7503

0.1121

1.5778

2.2637

-0.3306

0.0128

2.1285

1.1263

-3.1339

-3.7196

2.6726

-0.1438

0.1773

1.8632

-1.3519

1.1247

-1.5571

-0.4035

-0.41

0.4341

0.7116

-0.4446

1.3126

-0.426

0.9254

1.7188

-1.7661

1.2173

-2.3204

0.2187

0.3092

0.2321

-0.8527

-0.6034

-0.6738

1.5348

1.2242

-0.8996

-0.5924

0.103

-1.3801

-1.5688

-1.5143

1.017

-1.0309

-0.7165

-0.2307

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B38F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-23.3522

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.774

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 18339370763372763101

18342897 137 18337387132837712991

20653091 64 18041007245342046120

21028194 46 11311761874359101430

230 275 12823021893512022062

23552423 10 17022914479108645861

23552449 11 18333725845006080016

29004967 10 18411976923776931796

3248919 1 17203333325041336333

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

189.14

4.85

1.39

1.12

1.31

0.19

-0.19

-0.85

-0.85

-0.39

0.18

0.23

-0.21

0.18

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

348.292

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

119.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

17

8

16

3

12

18

6

9

14

11

7

2

15

10

13

5

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 1.51

10 0.34

11 0.66

15 0.4

16 0.5

17 0.5

18 0.5

2 -0.55

3 -0.68

4 -0.77

5 -0.77

6 -0.65

7 -0.7

8 -0.57

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 acceptor

1 8 acceptor

3 6 8 11 anion

4 1 4 5 7 anion

11

1

1

0

0

0

0

0

1

1