54345675

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

9

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

7

7

7

8

8

8

9

9

10

10

11

11

12

13

13

14

15

15

15

9

11

12

10

24

12

25

13

26

14

8

14

23

9

12

16

10

17

11

18

13

19

20

21

22

15

27

28

29

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

7

9

12

16

1

1

9

1

10

8

17

2

1

10

3

9

11

18

1

1

11

2

10

13

19

1

1

12

2

4

8

20

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

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1.2012

-1.3297

-1.5492

-0.87

-3.9284

3.616

1.5917

0.7867

0.212

-0.9168

-1.9503

-0.3288

-3.0161

2.9411

3.5407

1.4511

-0.1479

-0.5006

-2.4608

0.0883

-2.5674

-3.5652

1.126

-1.9283

-1.2276

-4.5947

2.9621

4.5692

3.5414

1.8697

-1.1875

2.4495

-1.6167

-0.8358

0.1312

-0.5751

-0.4515

0.9567

1.2153

0.0867

-1.5006

0.2411

-0.2711

-0.5119

-0.6261

1.1127

1.3108

0.0802

-2.4785

0.1966

1.1813

-0.8496

2.3687

-2.5168

-0.7204

0.0143

-0.1411

-1.5839

0.6494

-0.2634

0.1873

2.0241

-1.0435

0.4226

-0.4839

0.7113

0.8532

-0.1384

-0.0729

0.7103

-1.154

-0.5214

-1.8809

1.5671

1.8772

-1.1477

0.8995

0.4424

-2.152

-1.0457

-1.3446

1.0791

2.108

-1.7422

-2.6455

-1.9016

-2.0967

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

033D3FCB00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.7684

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.791

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10353120 184 18411129225981591013

11206711 2 18338231570563348877

11769659 78 16056875818981474310

12138202 97 17749400281586917346

12251169 10 9223220849864158814

12423570 1 9031361920488786059

13024252 1 18115894956191581346

14115302 16 17749101210382116802

16945 1 18411135822761174907

18186145 218 18334014977730190084

18534176 82 18114481023046227118

200 152 16558751200626668318

20201158 50 18272087218963446310

20645476 183 17022899073029553714

20653085 51 16009039388404367614

20871999 31 18200602401569291756

21524375 3 17473844826519862256

22802520 49 18268713985671380673

228727 97 18334853870911074217

23211744 25 18335698287035227889

23382010 3 17967814993610500871

23402539 116 18338784650771250484

23559900 14 18334574668784433568

2748010 2 18121220049860674818

353137 74 18261104119845996365

449060 23 17988632013295006533

81228 2 18340779139168644160

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

267.09

5.39

1.75

1.43

1.83

0.63

-0.08

-0.62

-3.32

-0.82

0.6

0.24

-0.46

0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

535.31

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

155.7

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

1

5

18

15

13

3

9

12

8

11

17

6

16

2

10

7

4

14

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.34

10 0.28

11 0.28

12 0.56

13 0.28

14 0.57

15 0.06

2 -0.56

23 0.37

24 0.4

25 0.4

26 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 -0.73

8 0.3

9 0.34

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 donor

6 2 8 9 10 11 12 rings

15

5

4

1

0

0

0

0

1

2