5521

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

15

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

4

4

4

5

5

5

5

6

7

7

8

8

8

9

10

10

10

2

3

6

10

22

7

8

18

6

7

11

12

9

13

14

9

15

16

17

19

20

21

1

2

1

1

1

1

1

1

1

1

1

1

2

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

22

1.7393

2.1502

2.5327

-2.8311

-0.6929

-0.0041

-2.1612

-2.2138

-0.7129

2.1938

-0.6291

-0.1772

-2.6678

-2.2359

-2.5396

-2.5787

-0.2012

-3.8166

1.6912

3.2737

1.9235

3.087

0.105

-1.354

1.2067

-0.0221

-1.2355

0.0978

-1.1762

1.2335

1.2277

-0.0829

-1.5863

-1.9706

-2.0946

-1.1311

1.4707

2.0357

2.1801

-0.0229

-0.9435

-0.2325

0.8136

-1.6398

-0.1135

-0.6948

-0.7589

-0.3183

-0.1559

-0.0599

0.2797

0.1225

0.0854

1.6138

-1.1934

0.4721

-0.0367

1.3738

1.1423

-0.5279

0.1854

-0.0574

2.0645

1.7027

2.179

-0.6391

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000159100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

-4.9367

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18270674376438734825

12716758 59 18270115708636318299

12897270 3 18339934821485717140

12932741 1 17131834304205702928

12932764 1 17275386520948279119

14325111 11 18411141307645538349

15775835 57 17530683195179931964

16945 1 18201152269115210273

19973954 147 18411707560175563740

20645464 45 17561070445328812546

21040471 1 18340767031439103825

23552423 10 18334861584403624319

2748010 2 18341335500546845991

29004967 10 16056880208432671702

3248919 1 18410568483430259293

369184 2 17095517405233785113

5084963 1 18199470969554290592

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.11

1.49

0.98

0

0.04

0.32

-0.13

0.05

0.3

-0.15

-0.76

0.03

-0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

362.249

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

3

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 1.12

17 0.15

18 0.36

2 -0.77

22 0.5

3 -0.7

4 -0.9

5 0.14

6 -0.29

7 0.27

8 0.41

9 -0.29

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 4 cation

1 4 donor

6 4 5 6 7 8 9 rings

10

0

0

0

0

0

0

0

1

1