44370452

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

21

9

5

6

15

8

11

7

9

12

13

14

10

16

17

18

19

20

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

4

8

11

3

1

6

4

7

9

12

1

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

-0.9978

3.181

1.9597

-0.3548

-1.4952

0.8504

0.7343

-2.7248

2.0242

-3.177

-1.7154

0.9442

0.9478

1.3946

-0.4026

-2.5306

-3.5521

-3.3588

-4.1116

-2.44

3.9648

-2.0297

-0.1224

1.6664

0.5359

-0.3676

-0.2662

-1.5554

0.1093

0.5487

1.481

-0.4339

-0.4612

-1.4093

-2.3381

1.3229

0.1526

-0.5961

1.4889

1.7578

2.2557

0.3962

-0.1547

0.224

-0.4861

0.1863

0.3994

0.4389

-0.3611

-0.3606

0.0038

0.11

1.4716

1.5157

-1.4255

0.0239

0.8321

-1.4402

-0.212

1.1895

-0.3891

-0.1231

-0.057

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

02A50A1400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.936

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

100427 49 17043172134947712955

10149128 76 18410856572640937461

12716758 59 18271239533789269882

12932764 1 18126858320013459920

13380535 76 18411697669172089415

14325111 11 18411418431582845361

14390081 3 18413105061261690817

15775835 57 18261117412611723492

16945 1 18410860957760368098

18511873 20 18334852801633113706

19973954 147 18191588764031713236

20653085 51 18336275620786423208

21028194 46 18342458161953323819

21040471 1 18341609343187433875

23235685 24 18412538786781854393

23402655 69 18127115395898666925

23552423 10 18190457354051315826

2748010 2 18197219358851015670

5084963 1 18200314445344311450

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.45

1.89

0.69

0.43

0.51

0

-2.21

-0.09

0.36

-0.23

0.03

0.02

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.515

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

13

5

12

9

7

14

10

3

8

6

2

11

4

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.02.08

10

1 -0.46

15 0.36

2 -0.65

21 0.5

3 -0.57

4 -0.9

5 0.5

6 0.33

7 0.23

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.02.08

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

1

1

0

0

0

0

1

1