10638

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

2

3

3

3

4

4

5

5

5

6

6

6

7

7

8

11

11

12

12

13

9

10

4

9

16

10

17

8

19

20

7

8

9

10

11

12

13

14

13

15

18

2

2

1

1

1

1

1

1

1

1

2

1

1

1

1

2

2

1

1

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

0.5189

-2.6748

-1.5588

-2.3881

2.6844

0.3799

-0.4638

1.7684

-0.1866

-1.928

0.0789

2.3062

1.4633

-0.5575

3.3824

-2.0208

-3.3824

1.8844

3.6791

2.3592

-2.6829

1.5887

-1.7738

-0.6823

-1.2159

-0.316

0.7946

-0.1392

-1.6782

0.614

2.0849

1.1482

2.258

2.9656

1.3038

-2.6772

-0.8852

3.2592

-1.0313

-2.1721

0.0016

-0.0011

0.001

-0.001

-0.0019

-0.0004

0.0002

-0.0008

0.0005

-0.0005

0.0015

-0.0004

0.0014

0.0023

-0.0008

0.0019

-0.0016

0.0022

-0.0015

-0.0017

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000298E00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

49.9413

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

42.169

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18194682562050338948

12423570 1 9615737511466083723

13140716 1 18410855438700876528

13380535 76 18123463049560631444

16945 1 18410575084737003397

193761 8 18194401314944193860

19973954 147 18338518671762366821

20588541 1 18192998110262940437

21040471 1 18338517572414522688

21501502 16 18338799042969457660

2334 1 18338799017247113636

23552423 10 18190461764713430700

23559900 14 18270415996546453156

241688 4 17185878289950148376

2748010 2 18410293631229874068

2897 32 18265333000300838788

5084963 1 18130791204180855099

528886 8 18339074887228225648

66348 1 18410294760837901880

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

240.85

3.3

2.73

0.58

0.15

0.55

0

-0.52

0

-0.04

0

-0.03

-0.03

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

530.956

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

128.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.57

10 0.54

11 -0.15

12 -0.15

13 -0.15

14 0.15

15 0.15

16 0.37

17 0.37

18 0.15

19 0.4

2 -0.57

20 0.4

3 -0.43

4 -0.43

5 -0.9

6 0.09

7 0.09

8 0.1

9 0.54

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 donor

1 5 cation

1 5 donor

6 3 4 6 7 9 10 rings

6 6 7 8 11 12 13 rings

13

0

0

0

0

0

0

0

1

6