22887327

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

6

7

8

8

9

9

10

7

17

7

18

8

19

9

20

10

7

8

9

11

10

12

13

14

15

16

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

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

-1.1087

-1.1949

2.1319

2.8613

-2.7202

0.5209

-0.937

0.8282

1.5291

-1.9105

0.6726

0.122

0.7665

1.3

1.4967

-1.8482

-2.0634

-2.1524

2.2604

3.4366

0.6048

1.7315

-1.7738

0.7902

-1.1576

0.0643

0.4898

-1.3429

1.0998

-0.5061

0.0267

-2.0821

-1.3506

2.1001

1.1326

-0.6235

0.6352

1.8956

-2.6581

1.4771

-1.3892

0.655

0.1318

0.1586

-0.0323

0.3177

0.0093

-0.2389

-0.2318

0.6199

1.4058

0.1509

-1.3325

0.1495

-1.3261

1.7163

-1.5694

0.6144

-0.2518

-0.2192

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

015D3B9F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.0093

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.782

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18337392737490439685

137420 1 15971898194771369861

16945 1 18263374748611554561

20201158 50 18261389000705567971

20711978 78 18130790027307243998

23552423 10 18334301933042926722

24536 1 18267570330332748112

29004967 10 18336552732340092321

5084963 1 17967530220378695776

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

3.38

1.68

0.83

0.36

0.24

0.18

0.53

-0.24

0.39

-0.09

-0.26

-0.14

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

334.081

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

108

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

31

21

9

42

32

40

18

33

4

2

34

19

44

35

20

45

36

25

29

13

24

28

26

39

43

3

7

41

15

16

38

14

11

46

17

37

6

27

30

23

8

22

12

10

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.68

10 0.45

16 0.06

17 0.4

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 -0.57

7 0.62

8 0.28

9 0.28

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

9

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

10

0

0

0

0

0

0

0

1

1