3565057

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

17

16

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

5

-1

9

1

1

2

2

2

2

5

6

7

7

8

8

9

10

10

10

10

11

11

11

13

13

14

14

15

15

16

17

18

18

19

16

3

4

7

14

9

9

12

26

12

13

17

11

12

20

21

13

22

23

24

25

15

16

17

27

18

19

19

28

29

1

2

2

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

2

1

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

0.0274

0.924

0.946

0.9527

-4.2322

-2.8438

2.1576

2.2034

-3.2032

3.7506

3.591

2.6477

3.0168

-0.5193

-1.2739

-0.8869

-2.4215

-2.0345

-2.8017

3.6127

4.7052

2.8698

4.5274

2.3957

3.8081

2.5948

-0.9761

-2.3448

-3.6894

-3.1888

-1.2941

-2.7111

-0.3101

1.8305

2.3086

-0.9403

1.4241

1.582

0.5003

1.9716

0.3511

2.5185

-0.9682

0.1473

-1.7925

0.4442

-1.4957

-0.3774

-0.1365

0.2745

2.1115

2.4565

3.4002

2.7905

-1.7407

0.7888

-2.1256

-0.1772

1.2048

-1.2595

-1.5679

-2.3245

0.4506

-1.1813

-0.1298

-0.4339

-0.2234

1.1349

1.4351

0.1424

0.1378

-0.2923

-0.6268

0.7603

0.1084

1.4955

1.1695

2.0113

0.6507

2.2499

1.7241

0.3225

-0.5699

0.3446

-1.4503

2.3255

1.7641

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0036660100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

32.3238

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.775

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1100329 8 16173399527563176248

11127187 94 10015325527693749579

11221954 11 18342743974778990305

11640471 11 16917344818601810364

12077114 3 18336259132670893424

12633257 1 18040985242214078512

12892183 10 17968934326907961056

13004483 165 17690266532037733994

13134695 92 17768538187806659406

13294875 104 17971196915226293403

14178342 30 17748836189557155043

14817 1 12262125943791740030

15295992 7 18265066734109194283

16945 1 18044664332442527166

17349148 13 17023189344774513059

18219364 16 17917155016862113984

18981168 100 18056509242232750417

21296965 12 18057889236916205814

21475661 188 18265326210084761533

21524375 3 18341038687999172101

21713013 43 9799421048055880400

21731228 192 18410004464151333170

21731516 1 13334723657365486626

23526113 38 17979381688420950198

23557571 272 18263383515099086003

23559900 14 18043269984384576783

27216 239 18054501675940158704

2748010 2 18116739377296562695

4463277 69 10665529447431871993

474 4 18342174419376695489

7097593 13 17895180156500838160

7364860 26 17901949643266274091

81228 2 17974039372402543715

90316 7 17899987328447964947

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

358.31

6.33

3.2

1.64

1.79

0.61

0.44

-5.79

-2.53

-0.92

-0.1

0.31

0.59

1.34

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

738.81

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

207.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

32

39

24

35

36

13

31

3

26

33

40

12

19

22

16

23

38

18

29

37

27

4

17

42

10

15

41

21

8

11

34

28

2

6

5

20

9

25

30

14

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

22

1 -0.18

10 0.06

12 0.63

13 0.25

14 -0.01

15 -0.15

16 0.18

17 0.13

18 -0.15

19 -0.15

2 1.45

26 0.42

27 0.15

28 0.15

29 0.15

3 -0.65

4 -0.65

5 -0.52

6 -0.52

7 -0.79

8 -0.7

9 0.91

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 anion

1 6 acceptor

1 7 donor

1 8 acceptor

5 8 10 11 12 13 rings

6 14 15 16 17 18 19 rings

19

0

0

0

0

0

0

0

1

3