6455

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

8

8

8

7

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

8

8

8

11

11

11

12

12

12

13

13

13

9

10

14

9

14

27

10

14

28

7

8

9

10

11

12

15

13

16

17

18

19

20

21

22

23

24

25

26

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

23

24

25

26

27

28

0.3306

0.2849

-3.4805

-1.544

-1.5667

0.5968

1.0957

1.8035

-0.1942

-0.2192

1.8628

1.9487

1.3589

-2.2772

0.2426

2.3919

2.4901

2.7446

2.2417

1.2407

2.8844

2.2545

1.4193

0.6751

0.8763

2.232

-2.0696

-2.1092

-2.3795

2.3025

0.0073

-1.1775

1.1614

0.0047

0.1198

-0.0556

-1.2958

1.2598

1.417

-1.0864

-0.2768

-0.0009

0.1369

0.8673

-0.8746

1.5082

1.4666

2.3085

-1.1518

-1.005

-2.0393

0.5029

-1.2457

-0.2538

-2.0438

2.019

0.437

0.7932

-0.476

-0.1136

0.0637

0.0839

-1.3676

1.0319

0.1825

0.3766

-1.5457

-1.7149

2.4601

-0.2111

-2.0598

1.0222

0.801

-0.9072

-2.575

-1.4323

-1.1547

-2.7667

-1.6522

2.8091

2.6144

3.1223

-0.1904

0.1177

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000193700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

44.4641

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.636

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 16879920887535363196

12138202 97 17973466565218960276

12326174 3 15554446305900159470

12423570 1 11075740811314477164

12725867 57 18060414694655074397

13024252 1 15870011846804330012

137420 1 15581209264965500620

14713566 1 18188790425767025150

14817 1 11199069903913301732

15775835 57 17313675952444254148

16945 1 17969806127500759894

20653085 51 17025747985071761676

23419403 2 14687799378324744476

241688 4 17987250927537175665

2748010 2 18050845821526692823

305870 269 16516244175185254132

430814 3 15647911476935047734

4369600 1 18412832399341561221

5084963 1 18271255906283541607

68250623 7 17688583184203999808

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

260.54

3.07

1.89

1.79

2.58

0.04

0.55

-0.26

-0.98

-0.37

0.12

-1.42

0.14

-0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

538.251

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

148

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

3

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.57

10 0.57

14 0.69

2 -0.57

27 0.37

28 0.37

3 -0.57

4 -0.49

5 -0.49

6 0.12

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 13 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

3 7 11 12 hydrophobe

6 4 5 6 9 10 14 rings

14

0

0

0

0

0

0

0

1

5