2774597

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

9

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

6

6

7

7

9

10

10

10

8

5

19

20

5

6

7

8

9

10

11

12

8

13

9

14

15

16

17

18

1

1

1

1

1

2

1

2

1

1

1

1

1

1

2

1

1

1

1

1

2

5

10

1

2

3

4

5

6

7

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9

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11

12

13

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15

16

17

18

19

20

-1.8563

3.3004

1.1888

-1.5498

2.6527

0.3304

0.6778

-1.039

-0.6914

-3.0136

3.0959

2.8436

0.7155

1.3361

-1.0747

-3.3794

-3.558

-3.2483

3.1352

2.9

1.8901

0.2528

-0.0711

-0.4638

0.1387

1.0261

-1.3646

0.8298

-1.5609

-0.6771

-0.6919

1.044

2.039

-2.2278

-2.5745

-0.0811

-0.3878

-1.725

-0.5894

1.0292

0.0306

0.826

-0.2862

0.0721

-0.4779

-0.215

-0.1782

-0.0359

0.001

0.2636

-1.0389

-1.0654

-0.2966

-0.2311

0.0827

1.1064

-0.6411

0.4786

1.3757

1.3509

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

002A564500000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

19.1219

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18411416249728883658

12423570 1 8335587393293172276

12932764 1 17703789219562594982

14325111 11 18410857629482330700

15310529 11 14548750481678039639

16945 1 18410580616623336191

193761 8 17977668606550042791

20645464 45 17988922280117270450

20871998 184 18129105691415689534

21040471 1 18337961064869509740

23235685 24 18410574002421101631

23402655 69 18267851802127867461

23552423 10 18115880602495676910

2748010 2 18194128421243777031

369184 2 17988921184673847578

5084963 1 18201168701554635182

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

193.54

4.06

1.55

0.7

1.31

0.17

0.03

0.07

0.68

-0.68

-0.04

0.25

-0.01

0.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

399.245

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

112.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

2

4

3

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.19

10 0.14

13 0.15

14 0.15

15 0.15

19 0.36

2 -0.99

20 0.36

3 -0.14

4 -0.14

5 0.41

6 -0.15

7 -0.15

8 0.19

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 2 cation

1 2 donor

6 3 4 6 7 8 9 rings

10

0

0

0

0

0

0

0

1

1