54670067

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

7

7

7

8

8

9

10

10

11

7

12

8

17

9

18

10

19

11

20

12

8

9

13

10

14

11

15

16

12

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

1

1

7

1

9

8

13

2

1

8

2

10

7

14

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

0.0932

-1.3436

0.8392

-3.8929

3.022

1.9915

-0.3397

-1.6059

0.8212

-2.7464

1.8077

1.3536

-0.5154

-1.9162

-2.4989

-3.0013

-1.0999

0.0039

-4.6023

3.5024

-1.1066

0.0892

2.3901

-0.204

0.5695

-2.156

0.2618

0.4585

1.0265

-0.4082

0.2273

-1.1481

0.4609

1.5092

-1.4735

-0.1462

-0.8522

2.6957

-0.7644

-0.2572

0.6445

-1.3863

0.2844

-0.3326

-0.6056

-0.1376

0.7853

-0.033

0.2887

0.4863

-0.1049

0.1108

1.8484

-0.0432

0.4351

1.5179

-1.3986

0.678

0.0257

-0.7856

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

034232F300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.7505

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.607

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11031198 65 18334866042584660156

12423570 1 16593986278693052658

12897270 3 18335984259085166881

12932764 1 17703782622482239737

16945 1 18411985796810132881

20201158 50 18334579048712332067

20645477 70 18338230475906097847

23235685 24 18335699498310911688

23402655 69 18410567367424688213

23552423 10 18118410540101524762

2748010 2 18266736874838799764

29004967 10 18411417289142604872

5084963 1 17458339766689163273

528886 8 18340204188891487632

68250623 7 18054244132304839336

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

4.26

1.67

0.86

3.09

0.11

0.12

-0.61

0.74

-1.24

-0.14

0.21

0.02

0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

438.346

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

120.9

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2011.09.13

1

7

9

3

6

2

8

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.43

10 0.28

11 0.09

12 0.71

17 0.4

18 0.45

19 0.4

2 -0.68

20 0.45

3 -0.53

4 -0.68

5 -0.53

6 -0.57

7 0.42

8 0.28

9 -0.06

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 2 donor

1 3 donor

1 4 acceptor

1 4 donor

1 5 donor

1 6 acceptor

5 1 7 9 11 12 rings

12

2

2

0

0

0

0

0

1

8