448674

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

15

15

8

8

8

8

8

8

8

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

5

7

8

10

10

10

11

11

11

3

4

5

6

4

7

8

9

10

17

18

19

11

12

13

14

15

16

1

1

1

2

1

1

1

2

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

13

14

15

16

17

18

19

0.628

-1.7441

1.6222

-0.6212

1.3812

0.2404

-2.7532

-2.5796

-1.2035

2.0586

2.9714

1.1955

2.5992

3.3307

3.8337

2.4459

2.1051

-3.4885

-3.281

-1.1889

0.5504

-0.0049

-0.4208

-1.863

-2.1581

0.8065

-0.4337

1.7888

0.972

1.9515

1.4977

0.4816

2.7191

1.4329

2.4392

-2.5037

1.4461

-0.054

-0.0331

0.009

-0.5109

0.6474

1.23

-1.112

1.2454

-0.9635

-0.6427

0.4184

-0.288

0.8362

1.2337

0.403

-0.7199

-1.1157

1.0637

1.1335

-1.5346

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006D8A200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-40.8251

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.495

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17386874792734655377

15775835 57 18412266168080780392

20082192 1 18055065463522881163

20653085 51 18128835186217559956

21524375 3 18339079405913577144

23211744 25 17632288038210777267

23211744 41 18260554402502041899

23235687 12 18198337360534664003

23552423 10 17986671480962705439

5084963 1 18341317934014502242

54338 74 17469585769513540928

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

192.99

3.98

2.22

1.08

0.29

0.59

-0.11

-2.56

-0.09

0.84

0.17

-0.33

0.26

-0.48

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

332.444

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

129

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

8

2

5

15

13

3

10

6

11

4

7

9

14

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 1.51

10 0.28

17 0.5

18 0.5

19 0.5

2 1.51

3 -0.55

4 -0.54

5 -0.77

6 -0.7

7 -0.77

8 -0.77

9 -0.7

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

6

1 5 acceptor

1 6 acceptor

1 7 acceptor

1 8 acceptor

1 9 acceptor

4 2 7 8 9 anion

11

0

0

0

0

0

0

0

1

1