54119749

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

8

8

8

8

8

7

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

16

13

1

1

2

2

3

3

4

4

5

6

6

6

7

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

12

13

10

24

11

25

14

27

15

13

15

16

15

17

16

17

17

28

29

11

13

18

12

19

14

21

20

22

23

26

1

1

1

1

1

1

1

1

2

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

13

11

18

2

1

11

3

10

12

19

1

1

12

1

11

14

21

1

1

13

1

6

10

20

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

21

22

23

24

25

26

27

28

29

-1.3605

-1.2316

-3.3988

-2.3272

1.5551

0.7189

3.0478

2.2577

4.5586

-1.3604

-2.7909

-2.6075

-0.6466

-2.5059

1.7648

1.0541

3.2722

-0.9928

-3.4142

-0.6834

-3.3873

-1.6687

-3.4295

-0.2831

-4.2985

0.2268

-2.2771

4.7565

5.3453

-0.5429

2.3529

1.5544

-3.0688

2.3028

0.204

0.6818

-1.4883

-0.9877

0.9768

0.5852

-0.6965

0.5828

-1.9416

1.1314

-1.0842

-0.5621

0.4026

0.4834

1.3922

-0.8339

-1.8973

-2.0813

2.543

1.2432

-1.7927

-3.8505

-1.9476

-0.3535

1.0205

-1.0907

0.3599

0.2765

0.7064

0.2568

0.1538

-0.3186

-0.4098

-0.7977

-0.4937

0.3076

0.4839

-0.5631

0.3906

-0.1007

-0.1818

-1.6568

-1.3866

1.2229

1.0652

-1.2641

-1.1342

-1.188

0.5584

-0.1985

-0.2997

-0.6702

-0.3238

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

0339CD4500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

50.3469

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.962

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18411694409049253760

11132069 177 18412541020444494778

12138202 97 18115011996878141031

12500047 106 18337387149875098807

12932764 1 17967523554309708816

12969540 114 17969481746681860869

13024252 1 16008756779798805865

14115302 16 18337121076646142340

14965852 173 18412545426748507465

15219456 202 18411978091649548208

15375462 6 18194962078680250780

15775835 57 18261115106203612435

16945 1 18263910082036207721

200 152 17703782604885574207

20201158 50 18340205189608376350

21501502 16 18409730707041053120

221490 88 18268153230905371802

22802520 49 18409727395758327129

23388829 49 17762053646393732453

23402539 116 17458061552088294718

23559900 14 18270389607053562944

25 1 18194116309536170397

2748010 2 18265888245098631845

2871803 45 18264760133521703799

5493415 88 18342737442455012362

6333449 129 18335699421259755391

69090 78 18410569549046287917

74978 22 18341892987101465177

81228 2 18115583893717931681

8809292 202 18409731750839600842

93112 12 18412260640293982853

9709674 26 18341890856908761383

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

6.14

2.47

0.84

3.94

0.5

0.04

1.54

0.49

-1.36

0.1

-0.24

-0.17

0.57

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

635.331

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

168.2

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

15

8

6

5

9

2

13

11

14

3

7

10

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 0.28

11 0.28

12 0.28

13 0.58

14 0.28

15 0.84

16 0.45

17 0.71

2 -0.68

24 0.4

25 0.4

26 0.06

27 0.4

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.42

7 -0.66

8 -0.66

9 -0.85

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 7 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

4

0

0

0

0

1

1

3