44120116

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

31

32

33

8

8

8

8

8

8

8

7

7

7

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

3

3

4

4

5

5

6

7

8

8

8

9

9

9

11

11

11

12

12

13

13

14

14

15

16

16

18

18

18

14

15

11

27

13

28

15

29

16

30

17

10

12

17

26

10

17

18

12

13

19

15

20

14

21

16

22

23

24

25

31

32

33

1

1

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

1

1

1

1

1

1

11

2

13

12

19

2

1

12

8

15

11

20

2

1

13

3

14

11

21

2

1

14

1

16

13

22

2

1

15

1

12

4

23

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

31

32

33

-1.7698

-1.797

-2.4839

-0.4093

-4.0723

2.4627

3.85

0.9705

3.2266

2.8888

-0.8916

-0.1566

-1.6854

-2.57

-1.1272

-3.2689

2.2361

4.5974

-0.2011

0.2347

-0.9775

-3.3429

-1.8941

-3.9092

-2.5387

0.7887

-1.27

-1.8892

-1.0475

-4.5042

4.8599

4.7133

5.2682

-0.8623

2.5412

0.9555

-0.3686

-2.1818

1.9025

-2.3523

0.1542

-0.2156

-1.6576

1.5188

0.967

0.4071

-0.3517

0.1723

-1.5389

0.6982

0.2119

1.9847

1.7981

-0.2958

0.3045

0.8426

-1.2209

-2.2687

-0.8215

3.2441

1.4283

-0.4916

-2.9354

-0.0152

1.2866

-0.3201

-0.8907

0.0573

2.2209

-2.7432

-0.1356

-0.2927

0.7776

-0.3408

0.2553

0.4304

0.4803

-0.747

1.179

0.1817

-1.6372

0.837

-0.1373

0.505

1.193

-1.3478

1.6363

-0.2406

-2.0458

1.6652

1.2026

-0.1346

-0.3596

2.8277

-3.4661

0.3014

1.5426

0.342

-0.1764

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

02A1383400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

38.4995

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.959

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11127187 94 14273462491509624073

11132069 177 15482399745791548509

12202030 40 17676762077095774030

12596599 1 18268436741480654122

12932764 1 17774989199052717104

13024252 1 18040429967340802197

13583140 156 18201144495346107472

13764800 53 16486984950862285825

15375462 189 18057881531544247742

15375462 478 18059862804585052279

16945 1 18126021385448646597

18186145 218 13118276027335722743

19862831 5 12179846100229903944

200 152 18260823847280637554

20281475 54 18187367589201724582

20671657 53 16009030639329009047

22445834 79 18341895199267935880

22620623 9 16878483701537432503

23382010 3 10665508599396424375

23419403 2 17773577495032423649

23559900 14 18189046650262321928

2748010 2 16914289241913980789

4072396 5 17632304484384488375

7097593 13 18267595619421934048

84936 31 17099482402940497813

90316 7 18270696293784103209

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

314.4

7.05

2.16

1.61

5.45

0.31

0.65

4.01

-2.32

-0.17

-0.4

-1.08

-0.1

-0.69

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

626.026

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

182.8

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

14

10

16

13

9

7

18

8

17

3

6

15

2

4

5

12

11

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 -0.02

11 0.28

12 0.3

13 0.28

14 0.28

15 0.56

16 0.28

17 0.69

18 0.3

2 -0.68

26 0.37

27 0.4

28 0.4

29 0.4

3 -0.68

30 0.4

4 -0.68

5 -0.68

6 -0.57

7 -0.16

8 -0.73

9 -0.18

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

6.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

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 acceptor

1 8 donor

6 1 11 12 13 14 15 rings

18

5

5

0

0

0

0

0

1

2