2734517

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

7

6

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

1

2

2

2

2

3

3

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

4

21

22

3

4

9

10

5

11

12

7

13

6

14

15

8

16

17

18

19

20

23

24

25

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

1

7

2

13

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

-3.3403

-0.8942

0.3077

-2.2393

1.6252

2.859

-2.4913

4.1733

-0.8971

-0.7693

0.3031

0.2478

-2.2208

1.616

1.7049

2.8516

2.8085

-3.4932

-1.7835

-2.4183

-3.3843

-3.1566

4.2334

5.0179

4.2755

-0.9086

-0.5767

0.2708

-0.011

-0.3713

0.447

1.3702

-0.2204

-0.6679

-1.5924

0.3867

1.2731

0.0829

-0.5094

-1.371

0.624

1.4302

1.73

2.1121

1.3534

-1.0187

-1.8382

-0.3829

0.4082

-1.1891

0.0308

0.1649

-0.2716

-0.3208

0.171

-0.2162

0.2833

0.1586

1.2591

-0.2335

-1.3619

0.1655

-1.4127

1.2594

-0.2739

-1.2984

0.2665

0.0213

-0.0984

1.3765

1.0434

-0.345

1.2394

-0.1399

-0.3407

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0029B9B500000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

-4.9271

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 10231758894269154734

12932764 1 17132103641604952046

14325111 11 18411138022027049446

14390081 3 18343017783207039304

190213 19 18261108578148507238

23402539 116 18343574158103438575

3248919 1 17676497146006059346

5460574 1 10015867582578579998

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

159.66

6.89

1.03

0.66

3.92

0.19

0

-0.16

0.26

-0.79

0.07

0.01

0.02

-0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

276.83

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

106

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

30

14

10

29

13

25

20

21

7

18

28

22

9

4

27

15

26

23

11

24

5

19

17

8

1

12

16

2

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

21 0.36

22 0.36

4 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 cation

1 1 donor

1 8 hydrophobe

4 2 3 5 6 hydrophobe

8

1

1

0

0

0

0

0

1

1