1066

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

2

2

3

4

5

5

6

6

6

7

8

8

9

9

10

11

16

12

17

11

12

7

10

7

8

11

12

9

13

10

14

15

1

1

1

1

2

2

1

2

2

1

1

1

2

1

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

1.9944

-0.1226

2.1595

1.7528

-1.7089

0.057

-0.4014

-0.8871

-2.2417

-2.5973

1.4743

0.5211

-0.5795

-2.9953

-3.6407

2.9497

0.5069

-1.2138

2.8817

-1.229

1.5979

0.9004

-0.7503

0.5571

-1.7711

-1.4577

-0.1187

-1.0795

1.683

-2.8133

-2.2369

0.1786

-1.4357

3.6342

-1.2007

-0.0151

1.0663

0.0233

-0.0089

0.0298

0.0094

0.0317

0.0132

-0.0064

0.0498

0.0076

0.0476

0.0144

-0.0212

-1.1766

-0.0166

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000042A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

39.2582

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.731

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17834674177120345669

12423570 1 11165457610114188554

12524768 44 18342459244190351207

161256 15 18193288596397679183

16945 1 18194402186727765339

17990270 104 18341617082760822711

193761 8 18338516464555358577

21040471 1 16969422400851449201

22802520 49 17482282508689475582

2334 1 18410292536303402813

23552423 10 18118685654347656039

23559900 14 17119730584757677174

241688 4 18410857616338953265

2748010 2 18410853257100173837

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

3.01

2.5

0.75

1.05

1.16

0.04

-0.66

-0.03

-0.95

0

-0.29

-0.29

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

466.507

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

119.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.65

10 0.16

11 0.63

12 0.63

13 0.15

14 0.15

15 0.15

16 0.5

17 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.62

6 0.09

7 0.4

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 1 3 11 anion

3 2 4 12 anion

6 5 6 7 8 9 10 rings

12

0

0

0

0

0

0

0

1

1