638011

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

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

5

5

6

6

7

7

7

8

8

9

9

9

10

10

10

11

11

3

4

12

13

5

14

15

7

8

6

16

9

10

17

18

19

11

26

20

21

22

23

24

25

27

2

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

2

7

8

26

11

2

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

-3.9102

-0.2255

1.2716

-1.1145

1.7628

2.4207

-1.0442

-1.9511

2.8424

2.7849

-2.8368

-0.5156

-0.4034

1.4821

1.8269

1.5675

-1.9846

-0.2507

-0.8236

3.9302

2.3782

2.5555

3.8691

2.4905

2.3045

-2.0507

-2.4954

-1.3533

1.8055

1.6169

0.832

0.2455

-0.64

0.9377

-0.0609

-1.972

-0.4332

-0.9782

2.8297

1.7117

1.8708

2.3458

-0.0304

0.6847

0.2947

1.9688

-2.0815

-2.7858

-2.0935

-0.5197

0.5393

-1.1975

-0.0994

-1.287

0.2222

0.7006

0.421

-0.0468

0.7937

0.0216

-1.55

0.5124

0.5828

-1.4212

-0.2363

0.4348

1.7801

-0.6208

1.0246

1.8297

-2.0481

-1.9429

-1.8495

0.5214

0.0161

1.6327

-1.5492

-1.8187

-2.0414

1.5935

-1.2366

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009BC3B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

13.2141

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.317

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 16298395647140465504

14115302 16 18046345223807376684

14252887 29 17917438665213562858

15276787 5 13182747987563794326

18186145 218 13840268069908732045

18522851 12 18194705703460944994

18522851 268 17531806844687676022

19766037 51 18337122231849919783

20201158 50 18335415815626072170

20281407 28 18334858324855444251

20645477 70 18200308961235525063

20711978 78 18057872726851040289

20711983 138 18200022928728703617

20820808 20 11891599257078783405

20871998 22 18202569470862922288

23500284 5 18269556052690821707

23557571 272 17458888405875221964

528862 383 18057882639619592308

58734985 102 17313950860537541829

59915604 170 15575009406490709748

81228 2 17413303564690091040

94968 8 18337677519650367307

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

5.42

1.93

1.21

1.77

0.02

0.51

-4.01

0.13

-0.12

-0.4

-0.38

0.17

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

411.401

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

138.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

39

42

26

33

22

14

16

35

6

32

34

23

3

41

20

15

8

38

49

7

5

48

44

17

2

19

25

40

18

46

13

31

10

9

27

4

45

12

11

36

47

24

29

37

28

43

30

21

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.57

10 0.14

11 0.5

16 0.15

2 0.14

26 0.15

27 0.06

3 0.14

4 -0.28

5 -0.29

6 -0.28

7 0.14

8 -0.14

9 0.14

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

4

1 1 acceptor

1 7 hydrophobe

3 6 9 10 hydrophobe

4 2 3 4 5 hydrophobe

11

0

0

0

1

1

0

0

1

1