12015994

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

8

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

1

2

2

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

9

9

9

10

10

10

8

8

26

27

4

5

7

11

6

8

12

9

13

14

10

15

16

17

18

19

20

21

22

23

24

25

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

4

7

5

11

2

1

4

3

8

6

12

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

1.4123

1.4276

-1.0791

0.4645

-1.6793

0.8811

-1.7742

1.139

-3.1821

2.3902

-1.2636

0.8177

-1.2089

-1.4839

0.4098

0.5558

-1.8274

-2.7976

-1.2491

-3.4363

-3.5276

-3.7365

2.9281

2.6329

2.7684

1.1943

1.8808

-1.3068

-1.7687

0.1357

0.344

-0.3875

1.475

1.4236

-0.9817

-0.6285

1.6948

-0.6276

0.6258

-1.3376

0.3149

2.4174

1.2594

2.1688

1.2169

1.8679

-1.2841

-1.1089

0.3084

0.8332

2.5579

1.8964

-1.4909

-2.6695

-1.0351

1.2125

0.5735

0.4875

-0.7498

-0.4729

1.0362

0.1179

-0.6785

-0.4912

1.3423

1.49

-1.0241

-1.5672

-0.1748

-1.4963

0.2362

1.366

1.8885

0.1602

-1.5998

-0.5711

-0.8959

-1.1199

0.5161

2.1603

1.101

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B7597A00000006

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.4483

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.595

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 17910967841541441329

12897270 3 18128257976788294645

14128692 85 18059583442505515070

16945 1 18057618756907956412

18185500 45 18193561055932106451

20653091 64 18409726231637599707

228727 97 18058179490785074465

23552333 60 18341324565581098817

23552423 10 18341050727156597071

4369600 1 17558261287683075525

5084963 1 17971757932634140740

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

194.94

3.58

1.88

1.13

1.83

0.06

0.11

-0.32

-0.93

-1.05

0.23

0.08

0.13

-0.8

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

358.831

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

6

19

10

15

1

8

14

21

18

17

20

11

13

3

5

16

9

7

22

4

12

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.57

2 -0.8

26 0.37

27 0.37

4 0.06

8 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 10 hydrophobe

1 2 donor

1 7 hydrophobe

1 9 hydrophobe

4 3 4 5 6 hydrophobe

10

2

2

0

0

0

0

0

1

2