2724964

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

9

7

12

2

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

-1.2813

3.2109

2.3711

-0.1125

-1.411

0.9049

0.5073

-2.5305

2.2128

-3.8718

-1.6129

0.9795

0.9978

0.7255

-0.0701

-2.5933

-2.331

-4.0677

-3.9528

-4.6726

4.0796

1.5621

0.5731

-1.4512

-0.7998

-0.1441

0.2432

1.4491

-0.8943

-0.3275

-0.2106

-0.0967

0.4877

2.3654

1.3106

-1.124

-1.9127

-0.9974

-0.0096

0.7272

-0.8632

0.2166

-0.1625

0.171

-0.456

0.2465

0.4614

0.4384

-0.4005

-0.2463

-0.0025

-0.0495

1.5378

1.5061

-0.0592

-1.4648

-0.7207

0.1578

-1.3209

1.0089

-0.6064

-0.4144

-0.1127

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0029946400000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

9.0314

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

10219947 1 18343304777454037167

11062470 55 18131633408813303035

12032990 46 18334864930731676755

12897270 3 18408603651735227903

12932764 1 16845279536524897776

14128692 85 18340487875897681333

14325111 11 18411981325812559081

16945 1 18336838579356269736

20201158 50 18408040736178513731

20645477 70 18343017749111454607

21028194 46 9439407938571871715

21040471 1 17758107103697917168

21293036 1 17967252018003261589

23402539 116 18262222400512523878

23552423 10 18188215277879824554

29004967 10 18409735083802450130

3248919 1 16009039336701054424

5084963 1 18342740702071361489

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

5.12

1.47

0.69

1.31

0.37

0

-1.24

0.24

-0.07

0.2

0.02

0.01

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.831

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

13

17

11

4

12

15

7

6

8

16

14

9

3

1

10

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

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

1.8.3

OEShape

openeye.com

2012.11.26

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