4133

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

6

6

7

7

8

8

9

11

11

11

10

11

5

16

10

5

6

10

7

8

12

9

13

9

14

15

17

18

19

1

1

1

1

2

1

2

1

2

1

1

1

1

2

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

2.1225

-0.5276

1.887

-0.0378

-0.9503

-0.491

-2.3161

-1.8568

-2.7694

1.3923

3.547

0.1926

-3.0385

-2.2104

-3.8329

-1.3004

3.8508

3.8988

3.9852

0.8667

-2.2538

-1.2425

0.0737

-0.9641

1.3872

-0.6885

1.6627

0.6249

-0.1918

0.7256

2.2165

-1.487

2.6849

0.8395

-2.8311

-0.1135

0.5832

1.6444

-0.3113

-0.2299

0.5802

0.0824

-0.1065

0.2058

-0.1722

0.1401

-0.049

0.1539

-0.2935

0.3678

-0.319

0.2393

-0.0993

-0.3541

-0.9262

0.7326

-0.6919

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000102500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

31.1415

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18343306989404256142

12897270 3 18411701027736060772

13024252 1 14201392807165267797

13380535 76 18411698777294666390

14325111 11 18410575041718921056

15775835 57 18336271154047166296

16945 1 18339073908038927137

20645464 45 17559937939862456626

20871998 184 18129668641543093247

21040471 1 18341044146907886603

23402539 116 18271798059910422357

23552423 10 18264767649550616587

23559900 14 18272655675882956364

241688 4 16466148909252812347

2748010 2 18338800005063107693

369184 2 16008742528548853985

5084963 1 18058444292545397467

528886 8 18411414012330581697

6333449 129 18341893038641130952

7364860 26 18270115696052408458

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

208.77

4.34

1.8

0.65

2.75

0.44

-0.01

-1.16

0.38

-0.49

-0.01

0.05

0

-0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

436.305

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

4

5

6

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.43

10 0.63

11 0.28

12 0.15

13 0.15

14 0.15

15 0.15

16 0.45

2 -0.53

3 -0.57

4 0.09

5 0.08

6 -0.15

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 2 donor

1 3 acceptor

6 4 5 6 7 8 9 rings

11

0

0

0

0

0

0

0

1

4