45082511

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

6

6

6

7

7

8

8

9

9

7

8

9

18

10

19

10

6

7

15

8

10

11

9

12

13

14

16

17

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

6

5

8

10

11

1

1

7

1

9

5

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

-1.3428

-3.6027

2.9416

2.5521

-0.0853

0.7077

-1.4522

0.4363

-2.2988

2.1439

0.4486

-1.9174

0.9724

0.6955

-0.0779

-2.3787

-1.8903

-4.1263

3.8901

-1.5172

0.2669

-0.5468

1.1923

0.8394

-0.1041

0.2988

-1.5111

0.8082

0.2735

0.0004

0.5863

-1.7307

-2.2731

1.7662

1.9005

0.524

0.6156

-0.3159

-0.5273

0.4768

0.8608

-0.5604

-0.5028

0.3004

-0.567

-0.2097

0.5948

0.1343

1.362

-1.5156

-1.1392

0.5312

-0.0793

0.5624

1.5711

1.2183

0.7638

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2010.01.29

02AFE78F00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.9827

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18259989262416122781

11062470 55 8070023363527772873

12932764 1 17967523588959474076

14325111 11 18411983563559040041

14390081 3 17346876732668779881

15775835 57 18336831982450169764

16945 1 18410568453254738046

20653085 51 14979966869191795811

21028194 46 18131068199522461265

21040471 1 18272368659232317406

21293036 1 10807923877854912377

23235685 24 18343299258315456265

23552423 10 18261100907437578598

29004967 10 15936403451044358252

3248919 1 18130498708386615302

369184 2 17385434436380250979

5084963 1 18263061327789558414

528862 383 18265609879810593131

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

187.06

4.43

1.43

0.83

0.3

0.55

0.01

-1.17

0.92

0.2

-0.16

-0.06

-0.04

-0.48

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

357.693

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

115.8

Conformer

RMSD

7

2010.01.29

0.6

Diverse Conformer

ID List

6

2010.05.05

2

8

12

7

9

3

6

1

5

11

4

10

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.46

10 0.66

15 0.36

18 0.4

19 0.5

2 -0.68

3 -0.65

4 -0.57

5 -0.9

6 0.33

7 0.5

8 0.23

9 0.28

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

8

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 3 4 10 anion

5 1 5 6 7 8 rings

10

2

2

0

0

0

0

0

1

1