57353583

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

3

-1

1

1

2

3

4

5

5

6

6

6

7

7

8

8

8

9

9

9

11

13

13

14

14

7

11

10

12

12

14

22

7

9

10

8

15

10

16

17

11

12

18

13

14

19

20

21

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

7

1

6

8

15

1

1

9

6

12

11

18

2

1

11

1

9

13

14

19

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

21

22

-0.5295

2.7339

0.2979

0.4168

-3.8699

1.4544

0.9077

1.7893

0.403

2.1588

-0.8133

0.3692

-2.0669

-3.2515

1.1834

2.6309

1.2531

0.466

-2.2566

-2.9976

-3.9727

-4.655

1.0258

1.1132

-2.2194

-3.0093

1.2808

0.0793

0.9503

2.0764

-0.6992

1.0666

0.0344

-2.1127

-0.1599

0.5735

0.6232

2.3778

2.9553

-0.634

-0.9093

1.2895

-0.1431

1.7217

1.024

-1.551

1.3165

-0.8274

-0.8908

0.1418

1.1842

0.6145

-0.4647

-0.4872

0.0648

0.0609

-0.3603

0.1748

2.1929

1.2429

0.2485

-1.5561

-1.1249

0.9616

0.5804

-0.5235

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

036B256F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.6588

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18410002226241328287

11031198 65 18410858742010898125

12138202 97 18054234494756968772

12423570 1 16190012693092428634

13380535 21 18411427194023088851

14817 1 15397468059828943002

15490181 7 18195803192116887547

16945 1 17988655089700821328

18186145 218 18201165450259481193

20559304 39 18057874750270922473

20645476 183 18116440421665476164

20645477 70 18267575824592958511

20711985 344 17688022437421056170

20820808 20 18412827992789674065

21040471 1 18267858574288687080

21524375 3 18335132146000005831

21930827 45 18053377992135973448

22112679 90 17270617762772000881

23419403 2 17251240081729985002

25 1 18340499905948310949

2748010 2 18127133189082659945

3060560 45 18411410735228648973

430814 3 17604427517443446228

7364860 26 18198334070468363439

81228 2 17545600518605557715

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.03

2.55

1.15

3.55

2.18

0

-3.19

-1.44

-0.51

0.09

-0.42

-0.07

0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

537.296

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

141.6

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.33

10 0.58

11 -0.06

12 0.91

13 -0.29

14 0.42

19 0.15

2 -0.57

22 0.4

3 -0.9

4 -0.9

5 -0.68

6 -0.59

7 0.48

8 0.05

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 donor

3 3 4 12 anion

7 1 6 7 8 9 10 11 rings

14

2

2

0

1

0

1

0

1

2