7479

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

4

4

5

5

6

6

6

7

7

7

8

8

8

9

10

11

11

3

6

7

4

5

9

12

10

13

14

15

16

17

18

19

9

10

11

20

21

22

2

1

1

1

2

1

1

1

2

1

1

1

1

1

1

1

2

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

-3.9387

2.4894

1.0833

0.4813

0.2945

3.3066

3.1354

-1.6981

-0.9094

-1.0963

-3.148

1.0661

0.7309

3.4073

4.3156

2.8852

2.6629

3.1067

4.1878

-1.3632

-1.6935

-3.5395

-0.5953

-0.1013

0.0069

1.2493

-1.1284

1.0076

-1.3279

0.2212

1.3564

-1.0212

0.3327

2.1506

-2.1086

1.7611

0.673

1.4784

-1.7412

-2.0772

-1.1538

2.3312

-1.9169

1.3519

0.1041

0.0089

-0.0049

-0.2048

0.1814

0.4598

-0.4145

-0.0322

-0.2184

0.1677

-0.0471

-0.3648

0.3515

-0.3285

0.7257

1.3552

-1.3129

0.3836

-0.6651

-0.378

0.3171

-0.211

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001D3700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

42.0492

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18342460343844202383

11062470 55 17489871556976771481

12032990 46 18408329873582667211

14325111 11 18411136918004280457

16945 1 17748831799641304409

19026448 5 16774077371334193749

193761 8 17615973647944551273

20201158 50 18412546500843915250

20645477 70 18272083851603922927

21293036 1 18259705609569077389

23235685 24 18409160034720557401

23402539 116 18341319037694490422

23402655 69 18192972852652712293

23552423 10 18187368718551419550

2748010 2 18264202504736856572

3248919 1 14996285773310406776

369184 2 18130784551366223192

5084963 1 18338238163364307368

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

215.52

5.65

1.45

0.65

0.85

0.04

0

-0.59

-0.16

-0.51

0.04

-0.12

0.01

0.36

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

441.998

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.57

10 -0.15

11 0.42

12 0.15

13 0.15

2 -0.84

20 0.15

21 0.15

22 0.06

3 0.1

4 -0.15

5 -0.15

6 0.37

7 0.37

8 0.09

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

1 2 cation

6 3 4 5 8 9 10 rings

11

0

0

0

0

0

0

0

1

1