28806639

1

2

3

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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

7

7

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

2

2

2

3

3

3

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4

5

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9

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11

11

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12

13

14

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14

7

9

19

6

29

30

4

5

9

6

15

16

7

8

10

17

11

12

14

18

20

21

22

13

23

13

24

25

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28

1

1

1

1

1

1

1

1

2

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

2

1

1

1

1

1

6

2

10

4

17

2

1

2

5

10

1

2

3

4

5

6

7

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11

12

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1.0355

-3.7179

-0.574

-1.8947

0.6194

-2.7073

1.6136

0.9501

-0.2864

-3.4147

2.9274

2.2601

3.2319

-0.043

-1.7585

-2.4948

-2.0433

-0.902

1.5178

-4.116

-3.9778

-2.6914

3.6847

2.5404

4.2431

-0.5058

-0.8028

0.4402

-3.2599

-4.21

-2.2331

1.2956

-0.7622

-0.1916

-0.0447

0.324

-0.991

1.3231

-2.105

-0.8103

-0.6364

1.6926

0.7263

2.4126

0.6099

-0.9423

0.8187

-2.9818

-3.1119

-1.3422

-0.4284

-1.5383

-1.3879

2.7415

1.0354

2.3

2.4446

3.3969

2.0928

1.6615

-0.0813

-0.0419

-0.497

-0.832

-0.2035

0.3869

0.0538

-0.1316

-0.4136

1.1284

0.3806

0.1945

0.4463

-0.3896

-1.5659

-1.3658

1.1029

-0.5597

0.0472

0.4755

1.9877

1.5099

0.5768

0.2578

0.6981

-1.3727

0.3925

-0.3952

-0.482

0.7723

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

01B78DEF00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

18.7074

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.538

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410854356321566737

10465860 228 18129109935085574713

10967382 1 18339637845803132580

10980938 120 18410857672041619975

11086676 242 18262226725723939392

11132069 177 18201144508251744336

11471102 20 18338790126638450405

11471102 22 18335150803401289003

11680986 33 17547838669266253602

12202030 40 14853256945914995266

12251169 10 18262242234814012731

12382932 28 18409167684278740937

12491281 212 18267865162958325744

12696612 119 18335989778023157861

13140716 1 18338223977419787834

13172582 1 18410285934801375884

15309172 13 18411418444515336923

15775835 57 17989208174467752745

161256 15 18198065768256576726

16945 1 18339066125880005190

17844478 74 17894908537914967285

18186145 218 17989214766968102374

193761 8 17691119336553639300

21501502 16 18049721020925964086

21524375 3 18129382759945630943

2334 1 18122334946451740582

23463225 33 18407757045125278828

23493267 7 17459455668091579828

2748010 2 17908127794896983286

528886 8 18340196475272609730

63268167 104 18344143691698444385

8809292 202 18115030680059789923

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

278.15

5.22

2.32

0.84

2.64

0.12

-0.06

1.03

-1.57

-0.4

0.26

0.37

-0.07

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

592.603

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

157.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

3

4

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 0.03

11 -0.15

12 -0.15

13 -0.15

14 0.14

18 0.15

19 0.27

2 -0.99

23 0.15

24 0.15

25 0.15

29 0.36

3 -0.18

30 0.36

4 0.18

6 0.27

7 -0.15

8 -0.14

9 -0.3

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

6

1 1 cation

1 1 donor

1 2 cation

1 2 donor

5 1 3 5 7 9 rings

6 5 7 8 11 12 13 rings

14

1

1

0

0

0

0

0

1

1