7497

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

7

7

7

8

8

8

6

23

3

4

5

6

9

10

7

11

12

8

13

14

15

16

17

18

19

20

21

22

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

22

23

3.2046

-0.4698

0.8601

-1.4928

-0.7324

1.9312

-1.2135

-2.0874

0.9443

1.1065

-2.4796

-1.558

-0.0225

-0.6792

1.9128

1.8618

-0.4041

-0.9845

-2.1037

-2.9165

-2.2253

-2.1731

3.8714

-0.0141

-0.0006

0.4425

0.9237

-1.3553

-0.4912

2.3259

-1.8309

0.5129

1.4347

0.6573

0.9292

-2.0745

-1.4243

-0.5284

-1.5057

2.8189

2.3397

2.9489

-1.3756

-1.647

-2.9127

-0.6154

0.099

-0.1917

0.2256

0.2959

0.2924

-0.3154

-0.2101

-0.1957

1.3185

-0.1675

-0.0961

1.3911

-0.124

1.386

-1.4098

0.0816

0.3376

-1.2815

-0.0641

0.3546

-1.267

-0.0401

-0.2745

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001D4900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.0886

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

1 1 17544757828831429877

12716758 59 18269274560824359346

16714656 1 18409736127411061041

20871998 184 18272376385936654791

21040471 1 18194120703124112376

23552423 10 18188773967199236518

23552449 1 18412262852350093156

29004967 10 17978228592854762675

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

153.79

3.34

2.19

0.65

3.01

0.64

0

-0.66

-0.08

-1.94

-0.15

-0.04

0

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

271.748

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

102.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

20

19

14

2

5

17

4

11

13

22

6

12

18

21

15

7

8

16

9

10

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

7

1 -0.68

2 -0.81

23 0.4

3 0.27

4 0.27

5 0.27

6 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

1 1 donor

1 2 cation

8

0

0

0

0

0

0

0

1

1