4173

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

7

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

-1

6

1

1

1

2

3

4

4

4

5

5

6

7

7

7

8

9

10

10

11

12

12

12

10

21

6

6

7

8

9

8

11

9

10

13

14

12

11

15

16

17

18

19

20

1

1

1

2

1

1

1

2

1

1

1

1

1

1

2

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

3.2301

-2.6598

-0.6054

0.2076

-0.9747

-1.4573

1.3441

0.2145

-1.0672

2.107

-1.7784

1.4394

1.0735

2.0249

2.4744

1.4817

-2.8282

1.2427

2.2464

1.7825

2.8954

1.6554

1.6655

2.234

-0.4284

-2.246

1.3468

0.3929

-1.7861

0.005

0.8894

-1.1345

-2.5939

1.1799

-0.2261

0.0557

1.5152

-1.218

-3.6397

-2.2422

-2.5712

2.4065

-0.2213

-0.1573

0.3674

0.2301

-0.2496

0.0717

0.5835

0.0699

-0.002

-0.6372

-0.2962

0.2409

1.2899

1.1823

-1.2437

-1.2819

-0.5397

-0.0178

-0.4084

1.2798

0.2978

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000104D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

21.8682

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.602

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

100427 49 17113547467325439316

12423570 1 8117159255370340907

12716758 59 18268434701623882480

13380536 305 18051420565064735095

14614273 12 18260818341180180173

16945 1 18267568273059230995

193761 8 18410573946576340987

21040471 1 18340478993641510737

23402539 116 18054219114473709774

23552423 10 18336821992198133099

23559900 14 18273498984137409092

241688 4 16537641362851107595

2748010 2 18410857616465663959

5084963 1 17697865978535260089

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.4

3.24

2.95

0.68

1.42

0.82

0.01

-1.9

0.47

-0.04

-0.1

0.13

-0.01

-0.33

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

437.876

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.68

10 0.28

11 0.08

12 0.18

17 0.15

2 -0.52

21 0.4

3 -0.52

4 0.05

5 -0.57

6 0.96

7 0.26

8 0.01

9 -0.07

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 1 acceptor

1 1 donor

1 2 acceptor

1 2 anion

1 3 acceptor

3 4 5 8 cation

5 4 5 8 9 11 rings

12

0

0

0

0

0

0

0

1

1