68163625

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

26

27

28

29

8

8

8

8

8

7

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

16

12

13

10

24

11

25

14

26

15

7

13

15

16

15

17

17

28

29

11

12

18

13

19

14

20

21

22

23

17

27

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

11

12

18

3

1

11

3

10

13

19

1

1

12

1

10

14

20

1

1

13

1

6

11

21

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

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29

1.5874

1.3053

0.2598

3.5677

-1.9677

-0.6126

-0.4768

-3.005

-3.9684

2.089

1.2142

2.6427

0.6029

3.0917

-1.874

-1.55

-2.9061

2.8709

1.8539

3.463

0.4171

2.2611

3.8945

0.8724

0.7402

3.8528

-1.5088

-3.8463

-4.9212

0.0319

0.1268

-2.3683

2.012

-1.9496

-0.2678

0.9608

-0.1391

1.7963

-0.7347

-1.7581

0.0192

-0.9529

1.4435

-0.8377

1.5906

1.0271

-1.1769

-2.542

-0.5492

-1.5928

2.0676

1.4665

-0.4266

-2.7785

2.9193

2.5853

2.7074

1.4736

1.1584

-1.8516

-1.178

1.1096

1.2136

0.4469

-0.1324

0.3312

-0.6089

-1.0346

-0.339

0.1707

0.7991

-0.0998

0.6887

-0.455

-0.2191

-1.6584

0.0866

0.6272

1.6683

-0.4435

-0.8429

-2.5238

-1.9172

0.9069

-0.9255

-1.0382

-0.4783

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0410182900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

51.1331

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

66.049

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18409448059543675433

107287 299 17988929980656015578

10871710 139 16537922400063829676

11132069 177 18261109703150766729

12326174 3 17202206218301619606

13380535 76 18336823104694519403

13571099 52 18260830392758107667

13764800 53 18041294187833009577

14817 1 11412580995925623726

15219456 202 18412268324101290778

15775835 57 16443928067076238583

15852999 172 18336261241468278027

16945 1 17897461685487451586

18175812 5 18408887338873219182

18186145 218 17916882295392573616

19786989 88 17632305587489366166

20201158 50 18198343957419879319

20525323 117 18260828245527745127

21947302 44 18268426832811130131

22802520 49 18194982758979598363

230 275 17604159111867432197

23419403 2 16337005131331423918

23557571 272 18263095442720039443

23559900 14 18335144155483010990

2748010 2 18339377338883206190

7364860 26 18118961391190381482

81228 2 17969524726145278515

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

5.45

2.19

1.21

1.69

0.22

-0.19

-3.41

0.28

-0.05

-0.04

-0.48

0.2

1.2

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

634.506

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

166.3

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

16

2

4

10

5

15

14

13

3

7

9

8

12

11

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 0.28

11 0.28

12 0.28

13 0.58

14 0.28

15 0.84

16 0.39

17 0.5

2 -0.68

24 0.4

25 0.4

26 0.4

27 0.06

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.3

7 -0.51

8 -0.66

9 -0.85

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

13

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 7 acceptor

1 8 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

3

1

0

0

0

0

1

3