94154

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

8

8

9

9

10

10

6

18

7

19

8

20

9

21

10

22

7

8

11

9

12

10

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

6

9

12

1

1

8

3

6

10

13

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

22

-0.1666

-1.3757

1.4414

-2.5756

2.7664

-0.0084

-1.3

1.2704

-2.5934

2.5415

0.077

-1.2359

1.1813

-3.4644

-2.7356

3.4087

2.4813

-0.2413

-2.1586

0.7628

-2.4711

3.5865

-0.6712

1.7127

1.0458

-1.4305

-1.2603

-0.2205

0.5349

0.6317

-0.2533

-0.0892

-1.106

0.8545

1.5324

0.349

-0.5405

0.5649

-0.3692

0.1161

2.2145

1.7141

-1.1539

-1.6661

1.4882

0.5846

-1.3276

-0.8316

-0.2912

0.1374

-0.2294

0.0262

-0.0335

0.477

-0.5027

-1.2759

0.6456

-0.3146

1.0135

0.3364

1.5333

2.0545

0.3004

-1.5213

-1.758

0.0382

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00016FCA00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.9484

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.763

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 14692571056619919455

12716758 59 18057880251712552561

12932764 1 18131078142371868424

14128692 85 18410852178815449678

15310529 11 17917986191949902144

20653085 51 16588021320922905853

21061003 4 15410894076156832058

21293036 1 16805327703624779806

23235687 12 17489310814573386217

23552423 10 18334294262183902231

24536 1 17968672617186259712

29004967 10 14908185278104840219

369184 2 17704068469350535896

5084963 1 18113897156385673036

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

4.01

1.33

1.02

0.21

0.11

0.05

-1.26

-0.56

-0.25

-0.1

0.07

0

-0.42

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

326.924

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

110.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

3

17

12

19

8

7

13

5

16

14

1

18

10

4

11

6

15

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

10 0.28

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

10

2

2

0

0

0

0

0

1

1