66644

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

5

5

6

7

7

8

8

9

9

10

6

17

11

4

18

11

16

6

7

11

8

9

12

10

13

10

14

15

1

1

2

1

1

1

1

1

2

1

2

1

1

1

1

2

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

-0.4938

1.834

3.5935

2.2119

-0.0501

-0.9425

-0.5296

-2.3142

-1.9013

-2.7936

1.3856

0.1329

-3.021

-2.2755

-3.8617

1.9224

-1.2554

3.7908

-2.2426

-1.2052

0.6481

0.8767

0.0968

-0.961

1.4014

-0.714

1.6482

0.5906

-0.1389

2.2476

-1.5282

2.6633

0.7828

1.7162

-2.8366

1.072

-0.2231

0.589

-0.2503

-0.3256

0.0705

-0.1046

0.1881

-0.162

0.1306

-0.0445

0.1319

0.3475

-0.298

0.2272

-0.088

-0.8142

-0.3377

0.6021

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001045400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.5696

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18343305889866261098

12897270 3 18411699915270972316

13024252 1 14129053738166433973

14325111 11 18410575037429202537

15775835 57 18336270054498602281

16945 1 18339072804285066609

20645464 45 17631994434367664290

20871998 184 18129668641564198743

21040471 1 18341044146934266867

23235685 24 18412542089764848197

23552423 10 18264767649598095843

23559900 14 18272937150849098020

241688 4 16466147809783382571

2748010 2 18338800005163347453

29004967 10 15791732983747576289

369184 2 16081081589026292529

5084963 1 18058444296872019779

528886 8 18411414008062001161

6333449 129 18341893034314508648

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

203.79

4.12

1.79

0.63

2.42

0.44

-0.02

-1.09

0.29

-0.43

0.01

0.02

0

-0.29

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

427.678

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

4

5

3

6

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.53

10 -0.15

11 0.54

12 0.15

13 0.15

14 0.15

15 0.15

16 0.37

17 0.45

18 0.4

2 -0.57

3 -0.44

4 -0.39

5 0.09

6 0.08

7 -0.15

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

4

1 1 donor

1 2 acceptor

1 4 donor

6 5 6 7 8 9 10 rings

11

0

0

0

0

0

0

0

1

10