68794888

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

8

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

7

8

8

9

9

9

10

10

11

11

12

13

13

15

16

11

12

10

23

9

24

13

26

14

12

14

15

14

16

15

16

10

11

18

12

17

13

19

20

21

22

25

27

1

1

1

1

1

1

1

1

2

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

9

3

10

11

18

1

1

10

2

12

9

17

2

1

11

1

9

13

19

1

1

12

1

6

10

20

3

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

26

27

-1.1054

-0.7069

-2.9106

-2.3712

2.1442

1.0237

3.3952

2.2999

-2.4395

-0.9826

-2.3805

-0.2836

-2.444

2.1891

1.1683

3.4039

-0.7057

-3.0941

-3.1502

-0.2047

-1.6301

-3.3941

0.2543

-3.834

0.254

-2.4269

4.3743

-0.493

2.4173

1.8347

-2.8764

1.9978

0.0325

0.2063

-1.8424

0.823

1.058

-0.489

0.5572

-1.7176

0.816

-1.2852

-1.0394

0.4662

0.8124

-0.5551

1.3493

-1.7518

-1.7392

2.5019

1.6223

-1.8777

-3.6455

-1.5097

1.0165

-1.0404

0.4573

0.2519

0.6629

0.2069

0.0315

-0.452

-0.4326

-0.7707

0.3377

0.4814

-0.5599

0.3206

-0.1847

-0.3263

-1.6516

-1.3087

1.115

1.2356

-1.2883

-1.1036

-1.1601

0.676

-0.2656

-0.3405

-0.5531

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0419BA0800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

45.7802

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.84

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18412258428570825080

12138202 97 18115293476128713479

12500047 106 18338513045418590661

12524768 44 18334572417335567869

12932764 1 17967809401679093360

13024252 1 15864363406606844009

13380535 21 18412271609666856588

15219456 202 18411980256418475944

15375462 6 18267864067688943716

15775835 57 18190185593921142738

16945 1 18264476300311944273

17844478 74 18042421139748591033

19868273 325 18261110798372448749

20201158 50 18340485552267672126

21501502 16 18410011039735648728

22721475 48 18412830174580098422

22802520 49 18409729547405015177

2334 1 18337670944044595266

23388829 49 17906451378719095381

2748010 2 18338230573951341126

2871803 45 18338508767716047175

45790113 53 17903638484261841923

6333449 129 18335980883246127565

69090 78 18339075982940608765

74978 22 18342458101728868696

81228 2 18260265291527237649

8809292 202 18338239258665675666

93112 12 18413106139013444108

9709674 26 18343584036038174055

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

284.98

5.23

2.5

0.85

2.13

0.45

0.04

0.96

0.07

-1.12

0.21

-0.18

-0.16

0.47

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

601.849

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

159.7

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

16

20

25

26

8

6

9

12

22

18

21

17

23

4

15

10

13

5

24

14

11

2

7

19

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.56

10 0.28

11 0.28

12 0.58

13 0.28

14 0.84

15 0.45

16 0.6

2 -0.68

23 0.4

24 0.4

25 0.06

26 0.4

27 0.06

3 -0.68

4 -0.68

5 -0.57

6 -0.42

7 -0.66

8 -0.66

9 0.28

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

11

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 donor

5 1 9 10 11 12 rings

6 6 7 8 14 15 16 rings

16

4

3

1

0

0

0

0

1

1