667509

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

16

8

8

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

8

8

8

11

11

11

12

12

12

13

9

10

9

13

24

10

13

25

7

8

9

10

11

14

15

12

16

17

18

19

20

21

22

23

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

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

23

24

25

3.76

-0.2654

-0.8068

1.5234

1.2532

-0.7431

-2.0629

-1.0288

0.1666

-0.129

-1.8143

-1.9557

2.1028

-2.739

-2.601

-0.0973

-1.478

-1.2853

-1.251

-2.7736

-1.5256

-2.937

-2.1458

2.1537

1.6851

-0.3687

2.4635

-1.8875

1.039

-1.1332

0.107

0.5299

-0.4132

1.3247

-1.0508

1.1489

-1.6091

-0.1504

-0.3169

1.2521

-0.7012

0.3774

0.4708

2.0844

1.388

-2.4784

-1.3902

-1.9293

1.8023

-1.9642

0.0163

-0.5238

1.1799

-0.3406

0.5091

-0.1998

0.4613

-1.6199

-0.3461

0.5838

1.8183

-1.5857

0.0473

0.6195

-0.1655

-2.1243

-2.2347

2.4948

1.7657

2.2912

-1.0829

-1.1589

-2.6176

-0.5698

0.9034

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000A2F7500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.2206

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.637

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 18271242720960802519

12423570 1 16528298915513214565

13024252 1 17603587391680495684

137420 1 17693415464645684991

14128692 85 18054767731820733471

14713566 1 18059845152164035677

14817 1 15682147881148665911

14993402 34 18200582606323344341

15557651 10 18057323881596326832

16945 1 18117864129956312512

18534176 82 15502367907322183606

241688 4 18339343245374892192

2748010 2 18044377368813753042

369184 2 18333446521892263778

430814 3 17700415775832761243

5084963 1 18198342857776259513

528886 8 18260821570974429089

535629 181 18341325690672749950

53812653 217 18194386806455082036

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

249.68

3.7

1.94

1.45

4.16

0.23

0.12

-0.41

0.22

-1.07

-0.24

-0.86

-0.17

-0.8

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

500.933

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

149.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

11

1 -0.38

10 0.57

13 0.5

2 -0.57

24 0.37

25 0.37

3 -0.57

4 -0.49

5 -0.49

6 0.12

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

8

1 1 acceptor

1 11 hydrophobe

1 12 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

6 4 5 6 9 10 13 rings

13

0

0

0

0

0

0

0

1

5