56487

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

8

8

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

2

3

3

3

4

4

5

5

5

5

6

6

6

7

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7

8

8

8

9

9

12

12

12

13

13

14

14

15

16

10

11

10

11

23

15

16

6

7

9

10

8

17

18

12

19

20

11

21

22

13

14

24

25

26

15

27

16

28

29

30

2

2

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

1

1

5

6

7

9

10

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

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17

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19

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30

1.3028

2.7561

2.0084

-3.6348

0.3581

1.0597

0.2612

1.3051

-1.0625

1.2665

2.1029

1.6281

-1.3947

-2.0031

-2.6863

-3.2674

2.0454

0.4838

-0.196

-0.3784

1.8684

0.3663

2.5638

2.3939

1.9958

1.5477

-0.7097

-1.7842

-3.0023

-4.0429

-1.1015

2.6356

0.7409

0.8223

-0.7956

-0.312

-2.3384

1.1888

-0.2202

-0.4319

1.5927

-2.9676

0.535

-0.4595

1.0307

0.0807

-0.7769

-0.5684

-2.7187

-2.6833

1.4825

1.7522

1.0039

-2.5877

-2.8776

-4.0445

0.7584

-1.0413

1.628

-0.0734

-2.0228

0.2234

-0.8517

-0.1926

0.1975

1.4867

0.2431

1.4555

0.0585

-0.9885

0.2424

0.4127

-1.0555

1.0483

-1.1333

0.8763

1.6046

2.3836

-0.6802

1.0645

2.3485

1.4543

-1.6614

-0.2673

1.4396

0.2216

-1.8632

1.936

-1.9822

1.6194

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000DCA700000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

48.4082

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.522

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18409163316249735826

11031198 65 17632026341643016457

12326174 3 18130504132883025566

12423570 1 15666549453319727270

12725867 57 17979901731787772834

13132413 78 17909543961399178432

13134695 92 17904181660122724111

13464514 151 18266464196108436492

14181834 199 17630301087507985370

14648413 74 18188484649601745865

14817 1 10699152340756635650

15490181 7 18337397144137948014

15775835 57 18116145743569323265

16945 1 18339071601826157466

18981168 100 18263648368531534961

19765921 60 18059008500955963217

19786989 88 18272091634021092949

21524375 3 18128808836308511800

21947302 44 18201169835531613300

23175994 123 17977384928112892363

23402539 116 17620188075903709662

23419403 2 16668305379440020810

23557571 272 17530689814378526513

25 1 17916601949718234648

2748010 2 18189352306010183255

305870 269 18336539503825002832

430814 3 18265884938079536640

549884 4 15913053152659799937

5845 1 13191431951748295962

6442390 28 18194981852968541003

7364860 26 18335699377941116107

81228 2 17401482044911433938

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

307.57

4.37

2.43

1.49

3.83

0.77

-0.21

-1.85

0.09

-2.51

0.25

-0.19

-0.02

0.6

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

654.897

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

167.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

3

4

5

7

1

8

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.57

10 0.57

11 0.57

13 -0.15

14 -0.15

15 0.16

16 0.16

2 -0.57

23 0.37

27 0.15

28 0.15

29 0.15

3 -0.49

30 0.15

4 -0.62

5 0.2

8 0.06

9 -0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 12 hydrophobe

1 2 acceptor

1 3 donor

1 4 acceptor

6 3 5 6 8 10 11 rings

6 4 9 13 14 15 16 rings

16

1

0

1

0

0

0

0

1

3