10050

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

8

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

2

2

2

2

3

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3

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11

8

3

4

9

10

5

8

11

6

7

12

6

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8

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19

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27

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

2

8

5

11

2

1

4

2

6

7

12

3

1

2

5

10

1

2

3

4

5

6

7

8

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11

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27

-2.5217

0.969

-0.2121

0.598

-0.0177

0.5626

-0.8632

-1.3693

0.9103

2.3671

-0.4229

1.2654

-0.9615

0.6775

1.5668

-0.0564

-1.41

-0.9273

1.185

-0.0766

1.6144

2.532

2.5399

3.144

0.4502

-0.6165

-1.2872

0.3749

0.2807

0.5267

-1.2183

-0.5491

-1.7427

-1.1907

-0.0288

1.0944

0.5227

1.9304

-1.7944

-0.8249

-0.2262

-1.9928

-2.6397

-2.108

-0.9561

2.14

1.1158

0.6882

0.0299

1.5926

0.1597

2.2881

2.6304

1.9746

-0.2628

-0.4136

0.5654

-0.5904

1.6587

0.8677

-1.1028

-0.2712

-1.7211

0.191

1.0792

-1.236

2.1435

2.441

1.2259

0.9753

-0.8728

-2.1674

-1.5396

-2.1911

-2.4562

1.1518

0.354

-0.4918

1.6338

0.2597

1.7511

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000274200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

45.5786

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 9399463205020585726

13024252 1 14570147291698196268

137420 1 16088350305799698574

15557651 10 18045471300793942356

16945 1 18261940895296819446

241688 4 17609785197097908136

29004967 10 17313658235672502587

369184 2 18057887029550675624

5084963 1 18189075143011579548

528886 8 17846494854895157445

68250623 7 17906745699790163330

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.05

1.72

1.53

0.04

0.03

0.01

0.43

0.36

0.02

-0.31

-0.12

0.06

-0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

469.972

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.57

3 0.06

7 0.06

8 0.45

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

3 2 9 10 hydrophobe

7 2 3 4 5 6 7 8 rings

11

2

1

1

0

0

0

0

1

2