160663

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

8

8

8

9

18

9

10

7

10

17

10

19

20

7

8

9

11

12

13

14

15

16

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

7

8

9

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

1.6021

2.3395

-2.4998

-1.0404

-3.0161

1.0418

-0.0253

2.0752

1.7277

-2.2046

0.5571

0.4171

-0.5025

2.8389

1.5986

2.5863

-0.8981

2.0518

-2.7554

-3.9002

-1.4454

-0.98

0.9509

-0.1351

-1.1335

0.6985

0.8805

1.8264

-0.6433

-0.0191

0.6974

0.8305

1.8615

1.6659

2.7939

1.8781

-0.9872

-2.3078

-1.9245

-1.193

-1.1792

0.9156

-0.7138

0.7371

0.0978

-0.284

0.7962

-0.2621

-0.0897

-0.0178

-1.2689

1.7976

0.6906

-1.0306

-0.4497

0.7056

1.2708

-1.0518

0.6768

-0.3962

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002739700000009

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

9.8411

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.629

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18264774439978229725

12932764 1 18041006119944219249

15310529 11 18338232773338580557

19973954 147 18333167271608866493

20201158 50 18341046324646469631

20653091 64 18409452479270641168

20711985 344 17620199728428863322

23235687 12 18409448076897416541

23552333 60 18272098218121561976

23552423 10 18335422357066777731

23552449 11 18408037403473698792

29004967 10 17988920050543927811

3248919 1 18201717336656398081

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

178.23

4.17

1.57

0.93

2.58

0.12

0.01

-0.5

0.31

-0.88

0.23

-0.2

-0.12

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

337.788

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

109.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

9

6

20

8

10

1

13

18

19

22

12

11

16

14

7

17

21

15

3

4

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

10 0.69

17 0.37

18 0.5

19 0.37

2 -0.57

20 0.37

3 -0.57

4 -0.73

5 -0.8

6 0.06

7 0.3

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

1 8 hydrophobe

3 1 2 9 anion

10

1

0

1

0

0

0

0

1

3