14466463

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

16

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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2

3

3

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5

5

5

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9

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10

10

11

11

6

8

11

24

12

25

12

7

8

15

7

9

10

12

13

11

14

16

17

18

19

20

21

22

23

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

7

5

6

12

13

3

1

8

1

5

11

14

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

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25

-1.3449

-3.9359

3.0313

2.0623

-0.3832

0.4295

0.7225

-1.622

0.578

1.2493

-2.7684

1.9816

0.7893

-1.8568

-0.3155

1.6282

0.234

0.0152

0.9514

2.3158

1.1402

-2.5756

-2.9429

-4.6596

3.868

1.3625

-0.2222

-0.5152

-1.5963

-1.1263

1.1332

-0.216

-0.4133

1.1222

2.2707

-0.9387

-0.8605

-0.1124

-0.5153

-1.9817

1.0039

2.0655

0.3087

3.2442

2.1426

2.3151

-0.8204

-2.0013

-0.5767

-0.9262

-0.2511

-0.0497

-0.8421

0.9151

-0.2359

0.1397

-0.545

-0.5604

1.6677

-0.4693

0.2882

-0.0572

-1.6381

-1.6262

-0.7857

1.958

2.1092

2.1395

-0.0623

-0.2532

-1.5592

1.3609

0.0859

0.4944

-0.5367

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00DCBD9F00000007

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

21.7979

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

45.725

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10130415 120 18342179955747360363

10219947 1 17418097611090047319

12423570 1 9919724271627796432

12932764 1 16733530720108252311

14128692 85 18341339941421762692

14817 1 13879204259166017856

161256 15 18410852195963930276

16945 1 18335417984552738934

20645477 70 18340204215257903759

20653091 64 18412267267444410001

21028194 46 8358253739600584287

21040471 1 17766272463576819269

23552333 60 18270972339573621544

23552423 10 18263641925853127037

2748010 2 18340470180442829740

5084963 1 18342455954556443889

528862 383 18338793545379657308

528886 8 18120655996227583628

7364860 26 18200031883809693364

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

228.21

4.18

1.91

1.04

2.93

0.71

-0.37

-1.62

0.3

-0.81

-0.05

-0.38

0.18

-0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

441.983

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

140.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

7

20

5

22

21

6

14

16

2

12

10

4

13

3

17

1

9

15

19

18

8

11

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.46

11 0.28

12 0.66

15 0.36

2 -0.68

24 0.4

25 0.5

3 -0.65

4 -0.57

5 -0.9

6 0.23

7 0.33

8 0.5

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 3 4 12 anion

3 6 9 10 hydrophobe

5 1 5 6 7 8 rings

12

2

0

2

0

0

0

0

1

1