9877098

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

28

29

30

8

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

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

7

8

8

9

9

10

10

11

11

12

12

13

13

13

7

22

8

23

9

25

10

26

12

30

11

13

24

8

9

14

10

15

11

16

12

17

18

19

20

21

27

28

29

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

9

8

14

2

1

8

2

7

10

15

1

1

9

3

11

7

16

2

1

10

4

12

8

17

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

28

29

30

-0.1717

1.2211

-1.4135

2.3559

3.8834

-3.8685

-0.1511

1.1796

-1.4036

2.425

-2.7008

3.7431

-5.0988

-0.2022

1.2321

-1.3666

2.4163

-2.7132

-2.7419

3.8014

4.5947

-0.1301

1.1763

-3.8414

-1.4463

3.1241

-5.1726

-5.1756

-5.9577

3.856

1.7368

-1.4856

-1.5448

0.8928

-0.4035

-0.3572

0.4928

-0.2367

-0.3233

0.5824

0.4434

-0.1435

0.3466

0.7064

-0.4505

-0.5703

1.5281

1.3855

0.679

-1.0906

0.461

1.5431

-1.2981

-1.2448

-1.3235

1.4485

1.2934

0.5442

-0.2665

0.451

-0.5851

0.4977

0.4589

1.6037

-1.4448

-0.3411

0.1126

-0.1905

-0.2767

0.2134

0.0218

-0.0575

-0.0125

1.1873

-1.2646

-1.3447

-0.3415

-0.5378

1.0928

0.4887

0.2741

-1.5373

1.451

0.1601

1.4053

1.8195

-0.5572

1.0618

-0.3029

-1.9081

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0096B66A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.9286

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.929

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 18059853978501137993

12616999 72 17676491631183876194

12932764 1 18271228461532216853

13760787 19 16153712045928664427

14123238 8 15140683587894055093

14911166 2 18335707147547263886

14993402 34 18260831501239497725

15310529 11 15357685388341725423

17834076 25 18040436581695556229

18175812 5 18130504231667078646

18186145 218 18272643546193387073

20279233 1 18202568397469381318

20645477 70 17274829021730421622

20871999 31 17970076732079203366

22485316 2 16271921623214875630

23235685 24 18186235138910638318

23402539 116 18273206496199549773

23402655 69 18337664227443712437

265663 24 15267342911992414861

4990 188 18131073722855886767

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

233.21

8.08

1.21

0.94

5.67

0.05

0.05

-0.09

-1.04

-0.07

0.11

-0.85

-0.08

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

435.145

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

145.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

35

31

27

19

34

44

47

49

48

6

37

28

12

38

13

40

25

42

16

45

36

8

26

10

22

21

9

46

15

14

20

30

39

4

33

43

11

24

41

32

3

23

18

29

5

2

17

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.68

10 0.28

11 0.27

12 0.28

13 0.27

2 -0.68

22 0.4

23 0.4

24 0.36

25 0.4

26 0.4

3 -0.68

30 0.4

4 -0.68

5 -0.68

6 -0.9

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

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

1 5 donor

1 6 cation

1 6 donor

13

4

4

0

0

0

0

0

1

1