6708701

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

8

8

8

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

2

2

3

4

5

5

5

5

6

6

6

7

7

8

8

9

9

9

10

10

13

13

13

14

14

14

7

8

11

12

11

12

6

7

11

13

8

12

14

9

15

10

16

10

17

18

19

20

21

22

23

24

25

26

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

6

7

11

13

1

1

6

5

12

8

14

2

1

7

1

5

9

15

3

1

8

1

6

10

16

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

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26

0.9284

-2.0625

-1.7676

-1.7679

-0.0164

-0.0157

1.0954

1.0948

2.4959

2.4962

-1.359

-1.3589

0.1168

0.1205

1.0084

1.0065

2.722

3.2542

3.253

2.7244

0.182

-0.7553

1.005

1.0092

-0.7509

0.1868

-0.0027

0.0004

-2.2591

2.2596

-0.7679

0.7682

-1.0889

1.0868

-0.7651

0.766

-1.1253

1.1259

-1.4734

1.4754

-2.0604

2.0566

-1.1963

-1.125

1.1211

1.2031

-2.559

-1.2827

-1.1587

1.1603

1.2866

2.5608

1.5427

0.4531

0.3709

0.3692

-0.4284

-0.427

0.5918

0.5956

0.0707

0.0755

0.1649

0.1647

-1.773

-1.7706

1.0852

1.0923

-0.9068

0.7763

0.7849

-0.8989

-1.6362

-2.4092

-2.3277

-2.3241

-2.4084

-1.6322

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00665DDD00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

44.229

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.478

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12326174 3 16975592297502443615

12423570 1 7847023627891687069

13024252 1 15140960600151857824

14817 1 17388542605401744910

15557651 10 17837468787886209852

16945 1 18410858758810738368

20511035 2 18128521696480843410

21040471 1 18268423538523799960

21922407 69 16878766245691571240

22344851 341 16400844532875753370

23419403 2 16250168988355944605

23559900 14 18127132962642195390

241688 4 18040989670140503752

2748010 2 18125434465150539633

369184 2 16878489203210780712

5084963 1 17906700666962937428

54276843 12 17973160918081995710

68250623 7 18335151894518154094

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

264.64

2.66

2.06

1.32

0.67

0

-0.56

0

0.63

-0.92

-0.19

0.11

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

593.792

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

146.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.56

11 0.66

12 0.66

2 -0.3

3 -0.57

4 -0.57

5 0.06

6 0.06

7 0.28

8 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 3 acceptor

1 4 acceptor

5 2 5 6 11 12 rings

7 1 5 6 7 8 9 10 rings

14

4

2

2

0

0

0

0

1

1