36688721

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

7

6

6

6

6

6

6

6

1

1

1

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

5

5

5

6

6

6

7

7

7

8

8

8

4

24

25

3

5

6

9

4

10

11

7

12

8

13

14

15

16

17

18

19

20

21

22

23

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

5

6

9

1

1

4

1

7

3

12

2

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

1.838

-0.8597

0.5619

1.6059

-1.4287

-1.8311

2.9384

-2.8246

-0.8059

0.9255

0.4898

1.2749

-1.4397

-0.78

-2.0415

-1.4028

-2.7787

3.3472

3.6822

2.8132

-2.8698

-3.5794

-3.0986

0.9843

2.5335

0.9224

-0.4172

-0.8313

0.3009

0.7051

-1.6029

-0.2413

1.1643

-0.0497

-1.613

-1.3032

1.0705

0.385

1.5855

-1.9347

-2.4517

-1.3589

-1.0103

0.5584

-0.6875

1.4144

0.4022

2.0593

1.3744

1.6621

1.1111

0.3295

-0.1168

-0.1923

-0.5659

0.3143

-0.7119

-0.1679

1.3619

0.5643

-1.1064

-0.8971

-1.6149

-0.5086

-0.708

0.8589

0.804

-0.0465

-0.802

-1.7045

0.8966

-0.3827

-0.7364

1.4346

1.0209

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

022FD35100000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

1.3978

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.298

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932741 1 18202002157127678742

12932764 1 18202006576728485446

14390081 3 18342168951809299097

19973954 147 18339923834774952280

21040471 1 18261669273080574325

23235685 24 18261673675343204509

23552423 10 18040719190306626390

23552449 1 18336545031448010109

24536 1 18187918538478457350

29004967 10 17346612867321830726

5084963 1 18268722760426755290

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

159.66

4.24

1.39

0.87

0.83

0.32

-0.11

-0.91

0.5

-0.97

-0.1

0.35

-0.13

0.44

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

280.266

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

105.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

22

5

11

16

7

1

21

4

17

12

13

9

18

15

10

3

19

20

14

6

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

24 0.36

25 0.36

4 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 cation

1 1 donor

1 6 hydrophobe

1 8 hydrophobe

8

2

2

0

0

0

0

0

1

1