58618371

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

13

2

14

2

15

2

1

1

2

2

3

4

5

5

5

6

6

6

6

7

7

8

8

8

9

18

10

19

9

10

7

16

17

7

8

9

11

10

12

13

14

15

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

6

7

8

9

11

1

1

7

5

6

10

12

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-2.4213

0.803

-1.7729

2.1306

1.7721

-0.5706

0.7017

-0.3043

-1.6353

1.2971

-0.9851

0.464

0.0847

0.4075

-1.2325

2.5418

1.434

-3.0972

1.1916

0.1421

1.9193

0.8586

0.6458

-1.4416

-0.994

-0.4491

-1.5035

0.093

0.7294

-1.8267

-0.1208

-0.7232

-2.3351

-1.8718

-1.0769

-2.2704

0.8502

2.6763

-1.0852

-0.4436

0.9672

0.8842

-0.8402

-0.0739

-0.7664

1.3441

0.022

-0.0082

-0.6566

-1.7855

2.0064

1.3419

1.7969

-1.4006

-1.3278

-1.0222

0.0445

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

037E720300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

11.915

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.789

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 13808081821226609602

12897270 3 17417521527316363453

137420 1 12657067179093636350

14128692 85 16988560160884060606

16945 1 18201433713779255980

21040471 1 18342747359191574828

21922407 69 15649875290617211092

23235685 24 18339652246802362097

241688 4 18196097637831509032

24536 1 18267318683903856105

5084963 1 18336256959259049481

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

177.34

2.63

1.61

1.16

0.43

0

0.11

-0.52

-0.18

-0.4

0.15

0.1

0.23

0.32

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

342.483

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

106.1

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

8

2

13

12

10

6

9

7

5

11

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

10 0.66

16 0.36

17 0.36

18 0.5

19 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.99

6 0.06

7 0.33

9 0.66

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 8 hydrophobe

3 1 3 9 anion

3 2 4 10 anion

10

2

2

0

0

0

0

3

1

1