103023

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

8

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

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

10

7

20

8

21

9

22

11

23

7

9

12

8

13

10

14

11

15

16

17

18

19

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

9

12

3

1

7

2

8

6

13

2

1

8

3

7

10

14

3

1

9

4

6

11

15

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

0.7718

0.4634

2.7246

-1.9685

-3.5621

0.0448

0.8162

2.2432

-1.3976

2.0947

-2.2305

0.0903

0.6318

2.931

-1.4692

2.8226

2.162

-1.8441

-2.2785

1.021

3.6169

-1.4185

-3.9021

1.3752

-1.5191

-0.2709

1.6247

-0.674

0.3398

-0.953

-0.4547

0.3399

0.8935

-0.7013

0.6101

-1.69

-1.1157

0.1898

1.6363

0.7944

-1.7138

-0.4892

-2.3048

0.1103

2.2818

0.2286

-0.381

-1.1965

1.3328

0.0811

0.0678

0.3052

0.0593

0.0064

-0.1682

-0.6777

0.5709

1.3684

0.8472

-0.5293

-1.2516

-0.3389

-1.7661

0.4281

1.6442

-1.3283

1.2685

-0.3787

0.1924

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001926F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

27.1698

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.762

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18342177777792934626

10857977 72 18412820287459771273

12897270 3 18337118959395810381

12932764 1 17060618871618571477

16945 1 18409733992654085314

17990270 104 18337681823180918878

20201158 50 18407760335386868659

20653091 64 17894632560802396000

21040471 1 18272932730504460438

23235687 12 18187652344958670421

23552423 10 18189345575648587923

2748010 2 18197222438395535615

29004967 10 18271529706116783890

3248919 1 18411983520762399861

5084963 1 18272380758281829770

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

4.2

1.4

0.91

2.16

0.25

-0.03

-0.44

-0.65

0.12

0.22

-0.45

-0.2

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

391.899

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

37

5

25

28

38

26

13

20

30

11

41

18

6

22

40

17

27

10

42

43

16

29

36

19

39

23

31

3

2

34

4

14

32

8

44

12

33

24

9

21

35

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.56

10 0.28

11 0.28

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

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

10

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 5 donor

5 1 6 7 8 10 rings

11

4

1

3

0

0

0

0

1

1