59639053

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

6

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6

7

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8

8

9

10

10

11

11

11

12

13

13

14

9

31

12

32

4

5

6

7

8

15

16

9

10

17

18

19

20

21

22

11

23

24

13

12

25

26

27

28

14

14

29

30

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

1

2

5

10

1

2

3

4

5

6

7

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13

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15

16

17

18

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32

-0.4012

3.3467

-1.1622

-2.3146

0.2149

-1.3602

-1.3077

-2.2358

0.5163

1.1662

-3.3701

2.4186

1.7689

2.7201

-2.3827

-3.2725

-2.2736

-0.5229

-1.4632

-2.3064

-0.5878

-1.1753

-2.2923

-1.2857

0.9755

-3.3258

-3.3026

-4.3438

2.0172

3.694

-0.0159

2.9724

-2.2107

1.5293

0.5638

-0.0232

0.0843

0.0625

2.1039

0.3161

-1.2763

1.0271

-0.3409

0.6095

-1.6941

-0.7512

-1.1108

0.3545

0.4871

0.3659

-1.0223

2.3897

2.5567

2.5712

1.3991

-0.0242

2.0939

-1.4311

-0.0837

-0.0044

-2.7508

-1.0826

-3.0967

2.4207

0.7111

-0.8256

0.8887

0.0136

0.3947

2.3415

0.9376

-1.4813

0.3347

0.0051

-2.2553

-0.4449

-0.115

-0.5048

0.1208

0.3991

2.7761

2.9817

2.426

1.2901

1.6302

-0.0438

-1.631

-1.906

0.0356

-2.1669

-3.317

-1.8854

-0.1671

-0.8545

0.6005

-0.7206

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

038E050D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

40.8168

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.372

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 17822286950241329066

124424 183 17240759537305019210

12932764 1 17632588106312051840

13571099 52 16226314950462844573

13839132 238 15285638738081051207

14128692 85 17845637175754030815

14614273 12 17900273192833830934

14617773 55 17988364771386266409

14817 1 14659400551878416899

15775835 57 18059030383809321368

15852999 172 17458337529053283338

15906896 17 17345214241386918995

16945 1 18202275944033827826

20361792 2 16987694927364705365

21947302 44 17458611268746356229

22112679 90 17703228412423262593

22344851 262 17691963761178004883

228727 97 18060701714487181729

23382010 3 18191566743961123415

23402539 116 18344147003498193636

23419403 2 17266656613340473763

25 1 17533494534890731157

2748010 2 18117584880089061904

353137 74 18412541015790733717

5084963 1 18058455317879427290

53812653 217 17845665728818226377

576247 118 14764055809436798525

59915604 170 18261100881398528589

77492 1 17988646242242082945

81228 2 15338835305730219577

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

276.37

4.54

1.88

1.75

0.42

0.33

0.29

-1.36

-2.65

-0.9

0.06

-0.42

-0.16

-1.45

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

563.397

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

161.5

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

12

13

11

2

9

3

8

7

6

10

15

14

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.53

10 -0.15

12 0.08

13 -0.15

14 -0.15

2 -0.53

25 0.15

29 0.15

3 0.14

30 0.15

31 0.45

32 0.45

5 -0.14

9 0.08

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

5

1 1 donor

1 11 hydrophobe

1 2 donor

3 3 6 7 hydrophobe

6 5 9 10 12 13 14 rings

14

0

0

0

0

0

0

0

1

7