58618342

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

16

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

10

2

13

2

1

1

2

2

3

4

4

4

5

5

5

5

6

6

7

7

9

9

9

7

9

8

20

8

6

15

16

6

7

10

11

8

12

13

14

17

18

19

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

4

5

8

12

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

2.8071

-2.1311

-2.395

-0.8512

0.4678

-0.9326

1.1701

-1.8811

3.746

0.391

1.0898

-1.351

0.5705

1.2758

-1.7625

-0.2137

4.802

3.6563

3.405

-2.7526

1.0225

1.4324

0.0121

-1.8829

-0.0135

-0.6347

0.2579

0.2759

-0.4698

0.9288

-0.6809

-0.8388

0.9566

-0.6539

-2.3401

-2.527

-0.2075

-1.2058

-0.9067

2.0107

-0.3392

0.6024

-1.1445

-0.0702

0.7989

0.6948

-0.5349

-0.0645

0.0572

1.3576

1.4093

1.6859

-1.1278

-1.1311

-0.0742

0.3967

0.1656

-0.746

0.9987

0.111

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

037E71E600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

8.6016

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 12247676054757929158

11062470 55 17060621079558802776

12716758 59 18341327876964025978

12932764 1 18267038326188380608

14325111 11 18335143111320622264

14390081 3 18410294748180074240

19973954 147 18265622172154713184

20211469 26 12967132670925535844

20653085 51 17748826336406149660

23402539 116 18272079505096778821

23552423 10 18041845150606475994

29004967 10 14045738239991812699

3248919 1 18412545435823816748

369184 2 18341339988734818728

42627469 27 18339369564966130768

5084963 1 17531253901828433009

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

172.35

4.99

1.33

0.92

3.84

0.25

0.04

-0.64

0.53

-0.28

-0.04

-0.32

-0.05

-0.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

303.864

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.2

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

35

45

26

14

16

44

29

41

15

22

28

17

42

43

30

19

18

5

40

34

33

21

37

39

12

4

36

9

7

8

3

20

2

6

38

32

23

11

25

13

27

10

31

24

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.46

15 0.36

16 0.36

2 -0.65

20 0.5

3 -0.57

4 -0.99

6 0.33

7 0.23

8 0.66

9 0.23

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

1 9 hydrophobe

3 2 3 8 anion

9

1

1

0

0

0

0

2

1

1