25273188

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

-1

4

1

1

1

2

3

4

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

9

5

6

12

13

8

11

7

9

14

15

16

10

17

18

19

20

21

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

4

8

11

1

1

6

4

7

9

14

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

-0.9763

2.0347

3.0685

-0.402

-1.5659

0.8701

0.7523

-2.7417

2.1114

-3.1511

-1.7877

-0.4755

-0.3849

0.9176

0.9594

1.4122

-2.512

-3.5998

-3.3539

-4.0648

-2.3826

-2.0292

1.7688

-0.2552

0.5327

-0.3733

-0.1957

-1.529

0.0697

0.5097

1.5016

-0.3316

1.3901

0.8315

-0.3113

-1.4565

-2.2887

-0.0064

-0.5871

1.6345

1.7534

2.2205

-0.0095

-0.0438

-0.3068

0.1865

0.4291

0.4952

-0.2193

-0.419

0

-0.1122

1.5008

0.7511

-0.7988

1.5849

-1.2929

0.2113

-1.4896

-0.2297

0.9554

-0.6608

-0.412

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0181A36400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.5657

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.574

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

100427 49 17041765859575761483

10149128 76 18410854382170706205

12716758 59 18341328997702680715

12897270 3 18412824685675139181

12932764 1 18264499540633229666

13380535 76 18410852136050743755

14325111 11 18410855485924378329

14390081 3 18409444795616365801

15775835 57 18259987054475846141

16945 1 18411702079855400794

19973954 147 18192434288489316708

20281407 28 9727635024799707751

20653085 51 18335710467567572057

21028194 46 18409452496418666643

21040471 1 18411974784524723779

23235685 24 18410851036517601233

23402655 69 18197765619305765429

23552423 10 18191023606824012266

2748010 2 18197221553653221898

5084963 1 18131070467170397443

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.48

1.91

0.68

0.52

0.38

0.02

-2.16

-0.56

0.3

-0.08

0.07

0.05

0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

364.992

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

4

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

12 0.45

13 0.45

2 -0.9

3 -0.9

4 -0.91

5 0.73

6 0.4

7 0.23

9 0.91

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1