773

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

7

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

6

6

6

6

7

7

8

10

11

9

20

9

8

11

15

7

17

18

10

11

7

8

12

13

9

14

10

16

19

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

1

7

4

6

9

14

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

-1.0581

-2.4502

1.6459

-2.7577

2.8273

-0.3711

-1.5084

0.958

-1.7382

1.6708

2.7816

-0.6121

-0.2615

-1.3068

1.3881

1.4377

-2.9907

-3.5253

3.5282

-1.2014

-1.6337

-1.1758

0.0543

1.3662

-0.2782

1.2824

0.6496

0.5984

-0.7927

0.3998

-0.4703

1.2554

2.3403

0.6992

0.0301

0.6961

1.315

0.9246

-0.9761

-2.5741

-0.8566

0.8824

1.1641

-0.1771

-0.6867

0.3726

-0.4409

0.1452

-0.0351

-0.9807

0.6128

1.4443

0.0998

-1.5169

2.1423

-1.9929

0.8139

-0.6815

1.2084

-0.6169

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000030500000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.8798

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 14634862110662193843

12932764 1 18272089443682587592

15310529 11 17968384540586241844

16945 1 18042117674428450973

20201158 50 17489304140383891606

20645464 45 17775277274840098418

23235685 24 18267581321360014253

23552423 10 17968660530884531621

29004967 10 17060621096796681200

369184 2 14549018784211398159

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

199.69

4.27

1.38

1

0.6

0.13

-0.01

0.44

-0.15

-0.99

0.05

0.31

0.11

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

409.883

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

117.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

17

23

22

9

19

20

14

10

27

12

21

13

8

25

7

2

11

15

18

4

26

16

1

5

6

24

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.65

10 0.08

11 0.04

15 0.27

16 0.15

17 0.36

18 0.36

19 0.15

2 -0.57

20 0.5

3 0.03

4 -0.99

5 -0.57

6 0.18

7 0.33

8 -0.33

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 cation

1 4 donor

3 1 2 9 anion

3 3 5 11 cation

5 3 5 8 10 11 rings

11

1

0

1

0

0

0

0

1

2