56845651

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

9

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

7

7

7

8

8

8

9

9

10

10

11

11

12

13

13

14

15

15

15

10

11

12

9

24

12

25

13

26

14

8

14

23

9

12

16

10

17

11

18

13

19

20

21

22

15

27

28

29

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

7

12

9

16

2

1

9

3

10

8

17

2

1

10

1

9

11

18

1

1

11

2

10

13

19

1

1

12

2

4

8

20

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

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25

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29

1.8206

1.555

-0.9262

-0.254

4.283

-3.3108

-2.0011

-0.7103

-0.1433

1.304

2.1398

0.2539

3.5582

-3.1903

-4.3784

-0.8696

-0.2132

1.3448

2.195

0.3188

3.556

4.066

-2.0205

-0.8737

0.1046

5.1822

-4.3239

-5.2989

-4.3975

-2.351

1.1598

-2.109

2.6273

1.0138

-0.5057

0.4899

0.2785

-1.0842

-1.2397

-0.0312

1.4137

-0.1372

0.0765

0.3987

0.2863

-1.2316

-1.4009

0.0569

1.5411

-0.1676

-1.0266

0.9038

-1.9959

3.356

0.9242

1.4328

0.2751

-0.2786

0.4396

-0.2752

-0.3149

-0.2988

0.1015

-1.1382

0.5084

-0.1131

0.297

-0.1548

0.2497

0.2544

-0.2948

-0.0636

0.8027

-1.2002

1.3812

-1.2387

1.3428

1.3428

-1.3896

0.0909

1.4363

-1.2793

0.2358

-0.2575

1.1552

0.2254

1.6609

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0363655300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.941

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.803

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410578357818496723

10967382 1 18410012139257852002

10980938 120 18408882919135782138

11132069 177 18272362070842039208

11471102 20 18409445873442011173

13140716 1 18265333000554176624

13380535 76 18409448107041737650

14251717 144 18410853269984971815

14576447 43 18199452411523240775

14993402 34 18413384354289325311

15775835 57 18272654532513904531

16945 1 18408600366137896536

17846911 113 18410006654895987968

193761 8 17833551189280496296

20201158 50 18260269637638482763

20588541 1 18410859867002075330

20645477 70 18265607689767610455

20671657 1 18121225539182982541

21501502 16 18121500146316595576

2334 1 17905327677840860776

23388829 49 18411984632927119781

23402539 116 18272364274350244260

23402655 69 18341324510173954485

2748010 2 18049155571296197924

449060 62 18413392016505758554

528886 8 18411133671235773746

53655031 270 18412829057851704304

537710 114 18408330994590347500

53812653 166 18341330075997766010

63268167 104 18411413990924271467

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

267.09

6.53

2.01

0.75

1.62

0.04

-0.04

-0.79

0.33

-0.65

-0.06

0.41

0.04

-0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

534.405

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

156.5

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

9

34

27

31

23

5

19

22

18

25

12

8

7

35

32

11

33

20

10

14

36

4

17

15

6

16

28

30

29

2

13

26

24

3

21

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.34

10 0.34

11 0.28

12 0.56

13 0.28

14 0.57

15 0.06

2 -0.56

23 0.37

24 0.4

25 0.4

26 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 -0.73

8 0.3

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 donor

6 2 8 9 10 11 12 rings

15

5

5

0

0

0

0

0

1

2