25273187

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

-1

4

1

1

1

2

3

4

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

9

5

6

12

13

8

11

7

9

14

15

16

10

17

18

19

20

21

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

8

4

11

2

1

6

4

7

9

14

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

-0.4146

1.5976

2.8513

-0.5156

-1.1785

0.8963

0.8412

-2.6737

1.8773

-3.2813

-0.9336

-1.0209

-0.5479

1.2253

1.7793

0.4818

-3.1623

-2.9058

-2.9335

-4.3716

-3.0428

1.7879

-1.7876

0.1263

-0.4299

0.1613

0.055

1.5504

0.2507

-0.6015

-1.1128

-0.4816

-0.1477

-1.4584

-0.1614

2.0331

2.0633

0.6692

0.9216

-1.5231

-1.0296

-1.8279

0.6775

0.4189

0.4316

-0.7493

0.4547

-0.862

-0.6091

0.2185

0.0898

-0.0705

1.3068

-1.6008

-0.7236

-1.8848

-0.325

-1.5087

1.1073

-0.6186

-1.0234

-0.1299

0.7234

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0181A36300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.1852

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.574

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17775004600325223799

10857977 72 17704069594932589307

12932764 1 18336278924217680045

14128692 85 18408610270438002261

14390081 3 9511457806148451807

16945 1 18260276251835416405

18185500 45 18411423911950526558

20201158 50 18186802495585122515

20653091 64 18339932622451976945

21028194 46 8718821003129023141

23552333 60 18269849742649597289

23552423 10 18335711580317678901

29004967 10 18040719142998429280

5084963 1 17274275941078946636

528862 383 18117833524214838864

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.04

1.69

0.87

2.03

0.32

0.07

-1.59

-0.39

-0.2

-0.22

-0.13

0.1

-0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.51

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

9

8

6

2

4

3

7

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

12 0.45

13 0.45

2 -0.9

3 -0.9

4 -0.91

5 0.73

6 0.4

7 0.23

9 0.91

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

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1