6535

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

15

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

2

3

4

5

6

7

8

9

12

13

10

14

15

11

16

17

18

19

20

21

22

23

24

25

26

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

0.1753

1.4977

-0.4218

-0.8681

0.4236

2.5658

-1.6658

-1.1907

3.6817

-2.0182

-2.1793

2.2105

2.9226

-2.4403

-1.585

-1.6257

-0.2798

4.5247

4.0334

3.3265

-2.9734

-1.2411

-2.0846

-2.4482

-1.7585

-3.0901

0.0257

-0.4893

1.1524

-1.2093

0.5021

0.4223

1.7501

-1.7547

-0.2765

2.763

-2.8857

1.2834

0.7704

0.9796

2.2425

-0.9792

-2.1303

0.4001

-1.1491

-0.6426

3.2476

3.5308

2.2806

-3.3325

-3.6632

-2.5243

0.7441

-0.0377

-0.2554

0.6309

2.1473

-0.2306

0.0673

-0.637

-0.9777

-1.0011

-0.4502

-0.8049

0.7438

0.1269

1.0414

-1.274

-1.1129

-1.1433

-0.4174

-1.9466

-0.7804

-1.0759

-1.9819

-1.4113

0.1958

0.0387

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000198700000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

3.5286

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17688867545045058677

12138202 97 18339932493681891278

14817 1 12211185831995601305

15502708 8 18410576201365164684

20339313 130 17834681869644662715

20653085 51 18043549234694815188

20711985 344 18337099159385819643

21524375 3 17897727552716766228

21930827 45 18270942584050653601

23211744 25 17843663487968485881

23211744 41 17244723160258329489

23418878 81 17689151210507850565

3250762 1 18057872718335069544

59915604 170 17391074012150626140

68419 9 17824232995686000752

76951 1 16982618279782966209

81228 2 18337109085065563009

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

206.75

4.13

3.05

1.27

4.53

0.33

-0.61

0.22

1.91

-4.2

1.13

0.18

-0.26

0.28

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

358.254

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

137.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

11

27

23

3

16

26

22

7

21

4

10

15

1

12

8

31

13

25

24

6

30

19

20

14

5

9

29

28

18

17

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 1.51

2 -0.55

3 -0.55

4 -0.55

5 -0.7

6 0.28

7 0.28

8 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

1

1 5 acceptor

11

0

0

0

0

0

0

0

1

1