5310984

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

21

11

12

22

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

10

8

11

2

1

9

5

12

8

15

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

-3.1631

-1.7386

2.8627

3.2762

0.735

-1.9005

-1.1198

0.176

1.0462

-0.6668

-2.0108

2.5035

0.0625

0.6242

0.8125

-1.2685

-0.7002

0.8928

-2.1774

-2.7562

-3.7563

3.82

-0.0156

-1.7899

-1.4315

0.7383

1.1997

0.8023

0.3395

-0.3424

-0.1559

1.4785

-0.6227

-0.2003

-1.3985

0.1623

-0.8765

1.5618

2.4505

1.2993

0.0166

1.2568

-0.6254

-1.4815

-0.6639

-0.5274

0.392

-0.1712

-0.8041

1.5933

0.4565

0.8754

-0.3552

-0.4601

-0.2885

-0.0467

1.1443

1.7432

-1.1471

-1.372

0.0453

-1.8054

2.1801

1.2778

-1.1521

0.6003

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00510A0800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.2584

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.932

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 15770055046811787627

11062470 55 18411133653823802453

12138202 97 16343147892390038881

12423570 1 15000537816814150285

12897270 3 18410008862224230990

12932764 1 18337400348657830280

13024252 1 16298391240551492525

14128692 85 18196649824728670991

16945 1 18413395332030632808

20653085 51 17530679884008157821

21028194 46 10735882784981160758

23235687 12 18271531883987021186

23552423 10 18191868044295804117

2748010 2 17465683572819092420

29004967 10 17676217874410940152

3248919 1 17632014152694401612

369184 2 18409450258635301376

5084963 1 18341325609247634754

528886 8 18187635933993925955

8030462 33 17676494887148641326

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

4.34

1.4

1

1.79

0.13

-0.3

0.71

0.26

-0.05

0.2

-0.48

-0.13

-0.48

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

440.686

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

5

7

3

6

9

8

2

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.65

10 0.27

11 0.66

12 0.66

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

22 0.5

3 -0.65

4 -0.57

5 -0.9

6 -0.99

7 0.33

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1