18648446

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

6

6

7

7

7

8

8

9

11

5

7

10

11

10

17

18

6

10

8

11

9

12

13

9

14

15

16

1

1

2

2

1

1

1

2

1

1

1

1

1

1

2

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

0.1342

2.2624

-1.0268

2.6216

0.405

-0.5466

-1.2282

-1.9368

-2.2691

1.8429

-0.2587

-1.3952

-1.3293

-2.7104

-3.3133

0.6793

2.2301

3.6315

1.731

-0.9982

-2.8598

1.0931

0.3839

-0.5599

2.1797

-0.1674

1.1189

0.0747

-1.9961

2.7123

2.9083

-0.9179

1.4145

-2.2577

1.9667

1.0029

-0.1645

-0.4585

-0.1192

0.4521

-0.0217

0.1203

-0.1635

0.1267

-0.0059

-0.039

0.2732

-1.1059

0.648

0.2461

0.0018

0.7865

0.7905

0.4937

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

011C8D7E00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.7962

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.373

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18122060897209721159

12423570 1 18120671363541194393

16945 1 18339082721222277597

193761 8 17761495090149897061

20871998 184 18127414664112274054

21040471 1 18409451362457675156

23552423 10 17542794105501581415

23559900 14 18054515699937334318

241688 4 17977100489645242345

2748010 2 18337113371501024397

5084963 1 18130784491052077833

66348 1 18264772047496563123

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

203.79

3.01

2.59

0.63

0.59

1.52

-0.01

-1.26

0.03

-0.22

0

0.04

-0.01

0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

423.742

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

4

2

3

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.36

10 0.62

11 0.5

14 0.15

15 0.15

16 0.06

17 0.37

18 0.37

2 -0.57

3 -0.57

4 -0.8

5 0.09

6 0.01

7 0.42

8 -0.15

9 -0.29

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

5

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 donor

6 1 5 6 7 8 9 rings

11

0

0

0

0

0

0

0

1

2