21633887

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

8

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

4

-1

8

1

1

2

3

4

5

6

6

6

7

7

7

8

9

9

9

9

10

10

10

11

11

14

14

15

15

17

18

18

19

12

13

16

8

8

12

16

25

13

16

26

17

10

12

13

20

11

21

22

14

15

17

23

18

24

19

19

27

28

2

2

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

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

21

22

23

24

25

26

27

28

1.3322

3.3586

1.2787

-4.3552

-3.3342

1.2723

2.2752

-3.3806

2.1194

1.0397

-0.1395

1.5571

2.6585

-1.2032

-0.1698

1.5795

-2.2974

-1.2638

-2.3277

2.9628

0.7014

1.4481

-1.167

0.6452

0.8226

2.5673

-1.288

-3.1634

2.4835

-1.6578

0.8871

0.3262

1.7264

1.6512

-0.3977

0.6369

0.2416

-0.4961

-0.8435

1.5642

-0.6861

0.0507

-2.0607

0.7205

-0.2726

-2.3838

-1.4899

0.4788

0.1124

-1.4142

0.9894

-2.7733

2.5069

-1.0574

-3.3327

-1.7756

1.4221

0.3234

-2.883

-0.7515

0.5962

-0.7163

-1.26

-0.0246

1.101

1.8904

1.0243

0.6341

0.037

0.9023

0.3437

-1.6997

0.0998

-0.4587

-0.5807

1.7626

2.7397

2.3334

1.4499

0.436

-1.0299

-1.9757

-0.9867

-1.2144

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

014A1B5F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

54.0211

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.945

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

104564 63 17534610517628436092

10863032 1 18200869681889676106

11086676 242 17750497504175940152

11640471 11 17389091545224821541

12654903 92 18410857650598477510

12808571 1 17386019393809575979

128993 33 16951420977527540733

13464514 151 18339370780853708920

13693222 7 17968934339544884151

14713325 29 15725908732240330508

15207287 21 16415471636602617174

15238133 3 15142062293544113877

15775835 57 18261109707529837641

15852999 172 15913321399131996830

16945 1 18191561117295652155

17357990 137 17749104538601800434

17980427 23 17483635191343333480

18186145 218 17988933279518070163

18981168 100 17096658796918872577

20233049 118 18264484001241164200

21069387 34 16558758870921541254

21947302 44 17917147311754146545

22094290 62 18186523189450676131

22802520 49 18129952307095374083

23419403 2 16321384373561019795

23557571 272 17759796340110739979

23559900 14 18131350787840350106

3060560 45 18269540672787532663

430814 3 16444774841137261948

5262128 65 17489040339198006681

549884 4 18260554445420267568

74978 22 18342455980104779779

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

346.72

5.16

2.24

1.78

4.14

0.07

-0.85

-0.77

-0.63

0.03

0.21

-1.16

-0.56

-0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

748.553

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

186.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

18

3

19

8

14

6

15

2

5

7

11

20

13

17

4

10

16

12

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

25

1 -0.57

10 0.14

11 -0.14

12 0.57

13 0.57

14 -0.15

15 -0.15

16 0.69

17 0.13

18 -0.15

19 -0.15

2 -0.57

23 0.15

24 0.15

25 0.37

26 0.37

27 0.15

28 0.15

3 -0.57

4 -0.52

5 -0.52

6 -0.49

7 -0.49

8 0.91

9 0.12

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 4 anion

1 5 acceptor

1 6 donor

1 7 donor

1 9 anion

6 11 14 15 17 18 19 rings

6 6 7 9 12 13 16 rings

19

0

0

0

0

0

0

0

1

5