21400123

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

32

8

8

6

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

1

1

1

1

2

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

9

9

9

10

11

11

12

13

13

14

10

31

12

32

4

5

6

7

8

9

15

16

17

18

19

20

21

22

23

24

10

11

25

26

27

13

12

28

14

14

29

30

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

1

2

1

1

4

3

8

9

15

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

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24

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26

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28

29

30

31

32

0.0481

-3.2083

2.2314

1.215

3.674

1.9735

2.1779

-0.2411

1.33

-0.7463

-1.0685

-2.4009

-2.0787

-2.906

1.4989

4.4088

3.9016

3.8362

0.9926

2.7212

2.0237

1.2218

2.9492

2.3674

1.2445

2.2968

0.5636

-0.6949

-2.4854

-3.9431

-0.4716

-2.6973

2.4564

-1.9032

-0.1735

-0.1513

-0.3299

-1.3206

1.1605

0.0783

-1.3617

1.3709

-1.022

-0.8297

1.563

0.4627

0.7019

-0.2264

0.4332

-1.3139

-1.229

-1.3194

-2.2996

1.304

1.1846

2.015

-2.3204

-1.3598

-1.3296

-2.038

2.5644

0.6186

3.2649

-2.7183

0.4784

-0.4055

-0.4031

0.8024

0.1309

-1.3984

-1.1812

0.4032

1.748

0.2627

0.1788

-0.1864

-0.1026

-0.3271

1.437

-0.6763

0.8835

0.5828

-1.8755

-2.2005

-0.9118

-1.6933

-1.9611

-0.5235

1.2285

2.2625

2.5317

0.26

-0.2159

-0.6114

0.3296

-0.2629

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

01468A3B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

44.6728

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.373

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11031198 65 16516546390453346918

12202030 40 17275382084152357359

12423570 1 15602596501208220160

12716758 59 18126853694085820637

12897270 3 18343590624649283620

13538477 17 18189326892704172947

15775835 57 17676775257965342268

161256 15 18123746715144996289

16945 1 18268162967247896820

17134986 127 17257941394510965716

18186145 218 17676211298768446358

19868273 325 18412543202208824645

20201158 50 18059856129900023366

20645476 183 18041276561382256447

20645477 70 17764855180985034007

21061003 4 16272206371278503690

22112679 90 17825941534029783906

22213442 358 18271804682792222861

22802520 49 17916035550758167262

228727 97 18260556623063463456

23402539 116 18410004434376757934

23419403 2 16092548408666578400

23552423 10 18187363233582588603

23557571 272 18201721743139804578

23559900 14 18128813046167752682

2748010 2 18194384814102056649

353137 74 18260552229206606328

369184 2 11170206383638645317

4369600 1 18335135423033724674

63268167 104 17458907003288860904

7364860 26 17913484916021463657

77492 1 17895189957246922682

8030462 33 17967808340864551195

81228 2 18128821850128322233

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

276.37

4.92

1.96

1.19

0.13

0.46

0.07

-1

-1.06

-0.79

0.07

0.78

-0.34

-0.44

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

565.607

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

161.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

5

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.53

10 0.08

11 -0.15

12 0.08

13 -0.15

14 -0.15

2 -0.53

28 0.15

29 0.15

30 0.15

31 0.45

32 0.45

4 0.14

8 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 donor

1 2 donor

1 9 hydrophobe

4 3 5 6 7 hydrophobe

6 8 10 11 12 13 14 rings

14

1

0

1

0

0

0

0

1

22