95457

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

5

6

6

6

8

8

9

9

9

5

19

8

20

7

6

7

13

7

9

10

8

11

12

14

15

16

17

18

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

7

9

10

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

-2.7889

3.0244

-0.581

0.5042

-1.7565

1.7499

-0.569

2.72

-2.303

-1.4521

2.1667

1.5518

0.4397

3.6537

2.3036

-3.2209

-2.5651

-1.5866

-2.461

2.1896

-0.5406

0.7286

-1.5905

0.4583

0.3809

-0.0358

-0.3739

-0.4193

1.3923

0.8837

0.7735

-0.8962

1.4497

-0.7974

-1.1874

1.8499

0.9056

2.19

-1.1201

1.0524

0.7622

0.9414

-0.3011

-0.4049

0.4535

-0.9427

-0.1266

0.1598

-0.5416

1.3778

-1.5511

-1.5899

-0.1946

-0.2666

0.8194

-0.1565

-1.4882

-0.7579

1.471

1.3209

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000174E100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

2.9466

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.458

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18335711562984660105

12897270 3 9511463325075750272

12932741 1 17775295979744439062

12932764 1 18273218590489877574

14128692 85 11599135773786456049

14325111 11 18410857624796986293

14390081 3 18200873972293226209

20645464 45 18131071536912562246

20653085 51 15194466155789816467

20715346 28 18410859836879217094

21040471 1 18338244781734882918

23211744 41 18060143102424264975

3248919 1 17312825974095099070

369184 2 18202843253331614187

5084963 1 18336564736594381863

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

162.63

4.59

1.19

0.91

1.4

0.09

-0.01

-0.76

-1.05

-0.57

0.1

0.25

-0.08

0.42

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

299.317

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

102.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

36

14

34

23

3

37

32

5

38

18

9

11

22

33

13

24

10

35

16

20

26

19

31

7

6

30

21

28

27

8

25

4

17

2

15

29

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.68

13 0.37

19 0.4

2 -0.68

20 0.4

3 -0.57

4 -0.73

5 0.34

6 0.3

7 0.57

8 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

6

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 donor

9

1

0

1

0

0

0

0

1

2