29625

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

35

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

6

6

7

7

8

8

9

5

10

4

5

6

10

11

12

7

8

13

9

14

9

15

16

1

3

1

1

2

1

1

1

2

1

1

1

1

2

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

0.299

3.236

0.0677

1.4732

-0.5731

-0.6041

-1.8858

-1.9169

-2.5577

2.4617

1.6978

1.5942

-0.1193

-2.4016

-2.44

-3.5797

-2.6479

0.5279

0.2072

0.2051

-0.9654

1.4276

-0.9177

1.4753

0.3027

0.3852

-0.6922

1.0239

2.3513

-1.8208

2.4256

0.3401

0.1376

-0.9585

0.4619

0.9707

0.0621

0.3925

-0.407

-0.0767

-0.4765

-0.1061

1.5564

1.6934

0.698

-0.7231

-0.1313

-0.842

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000073B900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.8644

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18339062878900534485

12423570 1 11934176272637197259

12716758 59 18340486767880482626

12897270 3 18412822490809817852

13024252 1 12396574178248662641

13380535 21 18268998587885247787

15775835 57 17821730541808047036

161256 15 17183628135241059435

16945 1 18341316843330218337

20645464 45 17845069926580570728

20645476 183 18040713709954730510

20653085 51 17895207609705057468

21040471 1 18339908342859207083

23552423 10 18121212087213139747

23559900 14 18201718454112695128

2748010 2 17906433769595742191

29004967 10 15769488815635338104

369184 2 10303816466621269100

5084963 1 18059855111987440913

528862 383 18046904883668214683

57177213 63 18335984151568579223

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

206.76

3.68

2.16

0.86

1.58

1.66

-0.01

-1.4

1.16

-0.12

-0.1

0.32

-0.07

-0.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

412.181

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

5

3

6

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.11

10 0.36

13 0.15

14 0.15

15 0.15

16 0.15

2 -0.56

3 -0.14

4 0.34

5 0.11

6 -0.15

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 hydrophobe

1 2 acceptor

6 3 5 6 7 8 9 rings

10

0

0

0

0

0

0

0

1

1