253619

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

7

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

3

-1

6

-1

10

1

11

1

1

2

3

4

5

6

7

8

8

8

9

9

9

10

11

12

12

12

12

13

13

13

14

14

15

15

18

18

19

19

21

22

22

23

16

17

10

10

20

11

11

16

20

30

17

20

31

15

21

13

14

15

24

16

17

25

18

19

26

27

21

28

22

29

23

23

32

33

2

2

1

2

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

12

13

14

15

24

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

21

22

23

24

25

26

27

28

29

30

31

32

33

-0.4041

-3.0106

-2.1536

-2.2641

0.9846

4.5686

3.6026

0.3002

-0.9897

-2.322

3.5412

-1.371

-1.6767

-0.1079

-2.5907

-0.5573

-1.9738

1.114

-0.2267

0.16

2.2701

0.9292

2.1777

-1.1816

-2.5858

-3.4653

-2.8966

1.1633

-1.1663

1.101

-1.1429

0.8581

3.0567

1.6491

1.2464

-3.1161

-3.2553

3.5096

-1.0509

-0.5666

2.5338

2.3348

-2.6243

-0.8281

-0.4103

1.0854

-0.6774

-1.1753

1.7827

1.5641

-0.6283

-0.961

2.8314

-0.8738

-1.2066

-1.163

-0.7578

1.2709

-1.0009

-0.9802

-0.4216

-0.9731

2.9447

2.5986

-1.4235

-1.3573

-2.7419

1.196

-1.42

0.7761

1.2197

0.2258

-1.685

-0.7443

1.204

-0.2921

-0.4592

-0.7402

-0.7896

0.0686

-0.2108

-1.5273

0.6126

-0.569

1.4132

0.6045

0.1718

2.154

1.5333

-1.7671

-1.3781

-0.8494

0.8176

-1.634

1.9511

-1.216

2.1733

3.2158

2.1424

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0003DEB300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

71.9633

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

71.253

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 18059865016161348808

12173636 292 17838336285533740652

12539773 59 17828808072407291372

13149001 5 17907252750950001525

13681431 1 17905027498266089799

14142880 1 17753900406886724748

14787075 74 17970094234086492857

14863182 85 17112405074834377191

14955137 171 18195839330525305505

16945 1 18340485539177061465

18981168 100 17258214069194093260

19868273 325 18411133623774907522

20511035 2 15664768364726120153

20600515 1 18409738339435172799

20691752 17 17387113455123892281

20905425 154 17759497247167014473

229495 10 17096644288914998299

23419403 2 18049695689008464212

23557571 272 18343017783840093910

5845 1 9213194454891435839

7364860 26 17765148758467083543

81228 2 18268126743726220875

84936 31 17414704681694828696

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

412.32

4.61

3.75

1.9

5.3

0.11

-0.3

-1.78

-0.49

-2.64

0.3

0.17

0.39

-0.51

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

890.486

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

222.2

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

21

7

26

19

24

17

23

10

18

4

20

2

9

22

16

25

8

5

3

14

11

15

13

6

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

29

1 -0.57

10 0.8

11 0.91

12 0.14

13 0.12

14 -0.14

15 0.24

16 0.57

17 0.57

18 -0.15

19 -0.15

2 -0.57

20 0.69

21 0.13

22 -0.15

23 -0.15

28 0.15

29 0.15

3 -0.52

30 0.37

31 0.37

32 0.15

33 0.15

4 -0.52

5 -0.57

6 -0.52

7 -0.52

8 -0.49

9 -0.49

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

14

1 1 acceptor

1 13 anion

1 2 acceptor

1 3 acceptor

1 3 anion

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 6 anion

1 7 acceptor

1 8 donor

1 9 donor

6 14 18 19 21 22 23 rings

6 8 9 13 16 17 20 rings

23

1

0

1

0

0

0

0

1

10