439199

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

6

6

6

8

9

9

10

10

10

7

8

6

8

13

7

10

16

9

20

21

7

11

12

9

14

15

17

18

19

2

2

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

1.6004

-1.4152

-0.6507

2.68

-3.9356

0.6223

1.6573

-1.5779

-2.8067

3.826

0.5404

0.9141

-0.8641

-3.0039

-2.6079

2.6575

4.0453

3.6327

4.6755

-4.1488

-4.7621

-1.16

1.3761

-0.7101

0.5535

0.3199

-0.2972

-0.3602

0.1647

-0.5618

0.675

0.7168

-0.9843

-1.703

-1.4505

-0.8864

1.1464

1.737

0.2088

0.1851

0.5741

-0.1601

-0.8629

-0.0294

0.6583

0.2774

-0.3702

1.1707

0.0679

0.0937

-0.4102

-0.5951

1.5747

1.9703

0.684

0.1982

-1.4368

1.1017

-0.7285

-1.5642

-0.1129

0.5937

-0.7237

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B39F00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

10.0419

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 17675922109956599501

12251169 10 11386371451896129000

12897270 3 18201999949461734562

12932764 1 16630232641665026849

14390081 3 17749105569578548305

15310529 11 18060416872213841735

15775835 57 16950279624228172476

170605 34 17821445755326940594

177051 138 11599710805915540741

20201158 50 18344148098319020218

20871999 31 18340755049124219119

21119208 17 18131634495266098724

21293036 1 18333447664422149235

22485316 2 13398631640926831492

23402539 116 18335128821785093550

23552423 10 18125722292484491203

528716 315 18341896328902435039

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

179.11

6.19

1.03

0.9

0.21

0.11

-0.06

1.6

1.61

-0.04

0.04

-0.23

-0.16

-0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

334.424

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

111.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

4

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

14

1 -0.57

10 0.3

13 0.37

16 0.37

2 -0.57

20 0.36

21 0.36

3 -0.73

4 -0.73

5 -0.99

6 0.36

7 0.57

8 0.57

9 0.33

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

6

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 donor

1 5 cation

1 5 donor

10

0

0

0

0

0

0

0

1

4