189

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

7

7

9

10

10

10

7

9

8

19

8

9

6

14

15

7

8

11

12

13

10

16

17

18

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

6

5

7

8

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-1.0026

1.5212

2.4499

-2.7431

2.1901

1.2753

-0.118

1.8246

-2.2934

-3.1038

1.2539

-0.4925

-0.0931

2.2448

3.1312

-3.1091

-2.6913

-4.1341

1.8639

-0.148

-1.7657

-0.5882

1.0393

1.7003

0.5836

0.9428

-0.6154

0.0369

-1.1857

0.3535

1.8298

1.1524

1.9106

1.4463

-1.3646

-2.0469

-1.0315

-2.5558

0.3189

0.5014

-1.2057

-0.6284

0.3622

0.5937

0.085

-0.1552

-0.09

0.2179

1.6648

0.611

-0.9923

-0.6336

0.6596

1.296

-0.3136

-0.1151

0.0317

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000000BD00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.5991

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.504

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18335140890500672981

12932741 1 18411133636876061293

12932764 1 18334580122701835411

19973954 147 18410853257132205553

20201158 50 18411694353261969683

20645477 70 18273209807661773527

20653091 64 18272938202224256536

20711985 344 17482847662097977044

23552423 10 18335422374246763673

29004967 10 18342735234440999569

3248919 1 17846492621723192745

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

177.34

4.69

1.54

0.81

2.58

0.1

-0.11

0.57

-0.51

-0.49

0.14

-0.27

0.06

0.49

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

336.759

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

108.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

12

42

28

17

21

30

40

9

41

6

10

31

32

7

18

25

34

39

38

13

19

22

14

11

37

20

36

35

23

8

29

27

26

33

4

1

3

5

16

15

24

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.43

10 0.06

14 0.36

15 0.36

19 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.99

6 0.33

7 0.28

8 0.66

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 2 3 8 anion

10

1

0

1

0

0

0

0

1

1