7305

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

15

9

8

8

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

5

5

5

5

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

2

3

4

11

6

6

7

8

9

10

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

1

1

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

2

3

4

11

3

1

6

3

5

10

12

3

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

2.0493

2.2225

0.4895

2.9662

-1.9299

-0.502

-2.0295

-2.2117

-3.0244

-0.2669

2.2368

-0.3508

-1.8214

-3.0315

-1.3175

-1.4712

-3.1971

-2.2044

-4.007

-3.1112

-2.8196

0.5426

-1.136

-0.0117

3.2907

1.8963

1.6785

0.1643

-1.3903

0.3903

0.8791

0.2059

-0.2953

1.7322

-0.1246

-0.464

-1.7957

0.6981

-0.0409

2.0172

2.0985

2.2624

0.3351

0.2485

-1.2042

-0.0227

-1.5359

-0.3351

-2.1334

-2.3856

-2.0627

0.6494

1.7302

0.0613

-0.0624

-0.2213

-0.4061

-1.014

-0.0096

0.3624

0.1701

-1.4911

0.8425

0.2026

1.6269

1.4174

1.2074

-0.0811

-0.4718

-2.1547

-1.794

-1.6753

0.6386

0.6414

1.911

0.8571

0.5036

-0.8281

1.9156

1.7463

2.3172

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001C8900000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

23.8558

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18334298703628271649

12897270 3 17632284705342522845

12932764 1 17846779602510399109

14325111 11 18334583420946633309

14390081 3 18201993322316874881

15310529 11 18343310244810112079

15775835 57 18060422399842058777

16945 1 18341324599692930233

170605 34 17313957436454127580

18186145 218 17346599672818190201

19973954 147 18334863766273300021

20645464 45 18059002994929085632

21028194 46 18341613693910066563

21040471 1 18410290319973664610

21524375 3 17624136001816754305

230 275 18336537261894324306

23235685 24 18336552693416406605

23552423 10 18262801744150502611

3248919 1 18259977158855345777

369184 2 17917987282945292505

5084963 1 18410578348891003955

8030462 33 18342170051093943797

81228 2 17766271359754991106

9939556 21 15626230129795225553

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

211.21

4.66

1.48

1.24

0.89

0.15

0.01

-0.75

0.03

-0.13

-0.13

0.13

-0.15

0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

380.505

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

139.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

12

10

5

15

2

8

11

6

13

4

9

1

14

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

5

1 1.3

2 -0.33

3 -0.55

4 -0.7

6 0.28

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

1

4 5 7 8 9 hydrophobe

11

2

0

2

0

0

0

0

1

1