22044

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

35

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

2

3

3

3

4

4

5

5

6

6

7

7

8

8

9

4

10

4

5

6

10

11

7

12

8

13

9

14

9

15

16

1

3

1

2

1

1

1

1

1

2

1

2

1

1

1

1

4

1

3

10

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

1.8358

3.0407

-0.0808

1.3511

-1.0838

-0.4171

-2.423

-1.7563

-2.7592

2.2925

1.4851

-0.8366

0.3353

-3.204

-2.0189

-3.802

-1.867

1.3808

-0.2546

-0.6395

-1.0524

0.9032

-0.6926

1.2631

0.4652

0.4938

-1.2309

-1.9574

1.5386

-1.314

2.1622

0.7449

-1.1318

0.3778

0.1627

0.3244

0.7134

-0.5388

0.5625

-0.6895

-0.1389

0.3582

1.2377

1.262

-0.9971

0.9909

-1.2394

-0.2573

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000561C00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

19.8234

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

107287 299 18272096015014250982

10857977 72 18040433338731646713

12524768 44 18408887300070827015

12716758 59 18042129764930135835

12932741 1 18336550404214746727

12932764 1 18042129769188140963

13839132 238 18262234417667539924

14390081 3 18335697234778763681

15219456 202 18412267207525935686

15310529 11 17346597443920015489

16945 1 17530973466555528835

18380122 1 18337678614814078938

19973954 147 18340206267576764792

20201158 50 18269556044248839654

20645464 45 18335136466647460891

20653085 51 18055919792747922105

20715346 28 18335150777784563203

20871998 184 18122630710537036891

20871998 22 18116735073765888075

21040471 1 17678457450773918751

22802520 49 18266750073173008775

23211744 41 18408599292543986666

23552423 10 17749960968034349907

2748010 2 18260833652960051783

29004967 10 18059573559690853835

3248919 1 18058721416799378059

369184 2 17749379369443426457

5084963 1 16517093895657054971

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

206.76

4.26

1.68

0.98

0.23

0.2

0.13

-0.64

-0.04

1.01

0.27

0.07

0.19

1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

411.414

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

5

4

6

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.23

10 0.36

12 0.15

13 0.15

14 0.15

15 0.15

16 0.15

2 -0.56

3 -0.14

4 0.57

5 -0.15

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

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 hydrophobe

1 2 acceptor

6 3 5 6 7 8 9 rings

10

1

0

1

0

0

0

0

1

1