169607

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

8

8

8

8

8

8

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

7

7

7

7

8

8

8

9

9

10

10

11

11

11

12

12

12

13

14

17

17

17

9

13

14

15

17

16

28

15

16

8

10

11

18

9

14

19

12

20

13

15

16

21

22

23

24

25

26

27

29

30

31

1

1

2

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

7

8

10

11

18

1

1

8

7

9

14

19

1

1

9

1

12

8

20

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

22

23

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25

26

27

28

29

30

31

0.6158

2.3183

-2.6447

1.4757

-3.3203

1.3261

-0.0354

1.3649

1.6212

-1.0306

-0.0065

2.9768

-0.6715

1.4912

-2.4641

0.9873

-4.0044

-0.3132

2.1595

1.6158

-0.9867

0.2513

3.7918

3.1511

3.0165

-1.3618

0.7871

2.1305

-4.012

-4.4459

-4.5813

2.3623

0.5854

-0.4451

-3.16

0.9685

-2.8253

-0.3301

0.3062

1.3373

0.7112

-1.4932

2.0272

1.9216

0.9376

0.4471

-2.5435

-0.8073

-0.7283

-0.4467

0.819

-1.9792

-1.1247

1.299

2.6791

2.6724

2.7164

1.7556

-3.8543

-1.5235

-1.2824

0.0747

-0.8931

2.488

0.8636

-1.5523

-0.8408

0.6941

0.1453

0.2918

-0.8249

-0.2851

-0.8526

-0.6956

-0.7291

1.6535

-0.1432

-0.4455

1.1258

1.1308

0.245

-1.7933

-0.9212

-1.8532

-0.6422

-1.5589

0.1883

-0.9789

1.8833

-1.3251

1.9519

0.2445

1.4198

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002968700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

34.6927

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.581

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11680611 10 17686319263654761168

12138202 78 18265052431620295629

12423570 1 10116643849103613496

12592029 89 18261686943013964578

13898156 1 17540791220554563040

14252887 29 17752516336927489587

14817 1 10956500841325106426

15309172 13 18266745860068814005

16945 1 18269010703618776820

17990270 104 18260271828404177901

19873495 37 17533504692715466692

20511035 2 17982438313703259749

20711985 344 17333365105011142790

21061003 4 17484797117494012827

22112679 90 17685753011262230160

23419403 2 17404542647243899124

23557571 272 17264133857289671446

2748010 2 17977088081463709581

298252 57 18045236078752753804

3060560 45 18264777734212812973

576247 118 17837224679183146119

68419 9 17540510840852658648

7364860 26 18339652143775608909

7832392 63 15530266223844514639

81228 2 17334765878176586115

84936 31 17845075299410753294

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

314.64

4.52

3.09

1.56

4.35

2.85

0.88

-1.5

1.15

-1.84

-1.37

-0.82

0.06

0.45

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

643.902

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

179.1

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

15

10

9

13

7

5

14

16

2

8

3

11

4

12

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.36

10 -0.12

11 0.06

13 -0.07

14 0.45

15 0.71

16 0.66

17 0.28

2 -0.57

26 0.15

27 0.06

28 0.5

3 -0.43

4 -0.65

5 -0.57

6 -0.57

7 0.14

8 0.06

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 4 acceptor

1 5 acceptor

1 6 acceptor

3 4 6 16 anion

6 1 7 8 9 10 13 rings

17

3

3

0

0

0

0

0

1

2