2787703

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

7

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

6

6

7

7

8

8

8

9

9

10

11

5

11

17

11

20

21

5

6

8

7

9

12

10

13

14

15

16

10

19

18

2

1

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

1

2

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

3.7895

1.1784

2.3893

-1.1859

-0.1495

-2.5052

-0.4325

-0.9125

-2.788

-1.7517

2.3681

-3.3249

0.3519

-0.1773

-0.5409

-1.8161

1.2977

-1.9728

-3.8152

3.25

1.5587

-0.3064

-0.5213

1.0378

-1.0011

-0.0918

-0.5524

1.266

-2.4612

0.8054

1.7146

0.1105

-1.2471

1.9945

-2.6321

-2.8866

-3.0151

-1.4581

2.7711

1.1548

1.5059

1.2825

0.6898

0.2156

-1.0941

-0.0632

0.1489

-0.1268

0.2974

-0.2257

0.0218

0.2339

-0.0975

-0.29

0.484

-1.0192

0.7123

-0.5032

0.5941

0.3543

-0.0262

-1.3575

-1.6222

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

002A897700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

39.5801

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.334

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18343868796733008874

13024252 1 14634868635039100793

13380535 76 18341328903218954119

14144814 61 18334573512815771258

14325111 11 18340204085807017136

15669948 3 18339924934650375750

15775835 57 18334580101095396528

16945 1 18341618143659630921

17846911 113 18272083868662258137

193761 8 17764023971341444201

20645464 45 17704067399966937290

20645476 183 17969237757372698134

20871998 184 18130227176249113135

21040471 1 18341049623112521267

23402539 116 18272355473893598653

23463225 33 18262797359220956586

23552423 10 18122347882856514151

23559900 14 18202280278679189906

2748010 2 18123478184951594671

369184 2 18410291423574492384

6333449 129 18272081703887815145

7364860 26 17768247912262552119

75552 356 18412258454451034826

9939556 21 18260548965469071054

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.26

5.06

1.89

0.77

4.34

0.76

0.06

-0.58

-0.41

-1.13

0.1

0.38

-0.1

-0.41

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

442.178

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.2

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

7

18

16

19

17

14

10

13

12

6

11

3

4

15

8

9

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.38

10 -0.15

11 0.5

12 0.15

13 0.15

17 0.37

18 0.15

19 0.15

2 -0.55

20 0.37

21 0.37

3 -0.8

4 -0.14

5 0.12

6 -0.15

7 -0.15

8 0.14

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 2 donor

1 3 donor

6 4 5 6 7 9 10 rings

11

0

0

0

0

0

0

0

1

3