9938

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

3

4

4

5

5

6

7

7

8

8

9

9

10

2

3

11

12

4

7

5

13

14

6

8

6

15

16

9

17

10

18

10

19

20

1

1

1

1

1

2

1

1

1

1

2

2

1

1

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

19

20

1.2615

-0.03

2.4813

-0.0182

2.4141

1.2561

-1.2516

-1.2265

-2.4496

-2.4371

1.3974

1.2011

3.3859

2.5777

3.3467

1.2425

-1.2764

-1.2385

-3.3939

-3.3719

-1.4763

-0.713

-0.7104

0.6947

0.7655

1.4162

-1.3955

1.3979

-0.6864

0.7073

-1.6847

-2.4426

-1.126

-0.8601

1.3215

2.4877

-2.4819

2.4852

-1.2208

1.2574

0.2267

0.0683

-0.3

0.0617

-0.0385

0.1386

0.0102

-0.0117

-0.0724

-0.0828

1.2958

-0.2882

0.1587

-1.3827

-0.0203

0.3051

0.0342

-0.0175

-0.1211

-0.1427

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000026D200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

21.2193

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.172

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18408886213412478989

12524768 44 18412548673759789535

12897270 3 18410011060967833740

14128692 85 18342740706324156646

14325111 11 18410575093269117101

16945 1 18410011026618644769

17844478 74 18113913671020080129

18185500 45 18192991521851797130

193761 8 15600608897548904345

19973954 147 18410858775864136756

20201158 50 18412543197713429838

21040471 1 18410009948661078696

23402655 69 18268695144436161909

23552423 10 18333733549939960798

23559900 14 18270403764389546278

241688 4 18335983086311383328

2748010 2 16753249635843376271

369184 2 18272369793214394801

5084963 1 18343302578130042896

528886 8 18410851070687422691

66348 1 18410573950796994038

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.8

3.63

1.73

0.63

0.04

0.03

0

0

0.24

0.07

-0.06

0.03

0.01

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

441.442

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

107.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 0.14

10 -0.15

15 0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.14

20 0.15

3 0.14

4 0.03

5 -0.29

6 -0.18

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

6 1 2 3 4 5 6 rings

6 2 4 7 8 9 10 rings

10

0

0

0

0

0

0

0

1

1