637986

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

6

6

6

7

7

7

8

8

9

9

9

2

3

9

4

6

10

5

7

11

5

12

13

14

15

8

16

17

8

18

19

20

21

22

23

24

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

4

6

10

1

1

3

1

7

5

11

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

21

22

23

24

0.8062

0.2651

0.2653

0.4272

0.4278

-1.2192

-1.2189

-2.0194

2.2659

0.7757

0.776

1.3835

-0.3664

-0.3655

1.3844

-1.6801

-1.2848

-1.2844

-1.6798

-2.9603

-2.2987

2.6184

2.6182

2.751

0.0003

-1.1513

1.1514

-0.7658

0.7646

-1.2722

1.2726

0.0002

0.0001

-2.0911

2.0912

-1.1313

-1.1734

1.1724

1.1293

-2.1231

-1.4836

1.4846

2.1234

0.0004

0

0.8789

-0.8782

-0.0004

-0.8017

-0.0563

-0.0554

1.4182

1.4187

-0.4562

-0.4556

-0.1503

-0.8614

-0.2952

-0.2937

1.8108

2.0528

2.0538

1.8113

0.0591

-1.5317

-1.5309

0.0601

-0.712

0.9106

-1.4125

-1.4133

0.1199

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009BC2200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.4094

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 17189816182244550267

13024252 1 16734701733987484430

137420 1 14756810169401270258

16945 1 18410864260526701006

20653085 51 18044685051543936228

21040471 1 18195227941609128517

241688 4 18194683889490548139

29004967 10 16343989104357209102

369184 2 18338250318422292676

5084963 1 15140970602924994502

5943 1 11204097502261599552

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

180.23

2.11

1.41

1.26

0.07

0

0.47

0

-0.73

-0.3

0

0.42

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

369.403

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

105.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

4

1 -0.81

2 0.27

3 0.27

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

2

1 1 cation

8 1 2 3 4 5 6 7 8 rings

9

2

2

0

0

0

0

0

1

1