6923912

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

8

4

11

2

1

6

4

9

7

14

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

0.9762

-3.0757

-2.0233

0.4015

1.5654

-0.8705

-0.7527

2.7416

-2.1118

3.1493

1.7866

0.3844

0.4749

-0.9179

-1.4123

-0.9613

2.5132

3.6002

2.3806

3.3503

4.0636

-2.03

-0.2472

1.7675

0.5316

-0.3744

-0.197

-1.5304

0.0694

0.5084

1.502

-0.3333

0.8301

1.3891

-0.3126

-2.2897

-1.4579

-0.0073

-0.5864

2.22

1.6357

1.7542

-0.0113

-0.3052

-0.0443

0.1861

0.4288

0.495

-0.2194

-0.4182

0

-0.1116

1.5007

-0.7992

0.7506

1.5848

0.212

-1.2927

-1.489

-0.2277

-0.4131

0.9563

-0.6589

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0069A68800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.5115

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

12716758 59 18270123534293643330

12897270 3 18411981364382738789

12932764 1 17489575745541593123

13380535 76 18409445908028960146

14325111 11 18410856546765456688

14390081 3 18409450284415778024

15775835 57 18341617022520263844

16945 1 18411417319223427451

170605 34 18260267447305479506

19973954 147 18193839236805947073

20653085 51 18340499862898184040

21028194 46 18334017189770034156

21040471 1 18412820270396225866

21293036 1 18201720699188425463

23235685 24 18410006658631636451

23552423 10 18194399987810232243

5084963 1 18131069303234260226

6333449 129 18196934585466009248

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.48

1.91

0.68

0.51

0.39

-0.02

-2.16

0.56

0.3

0.09

0.07

0.05

-0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

364.976

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