10057489

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

5

6

6

7

7

7

8

8

5

18

6

19

8

20

5

6

7

9

8

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

6

7

9

1

1

5

1

4

8

10

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

0.5745

-2.1946

2.8547

-0.7643

0.4715

-2.062

-0.6586

1.7788

-0.8309

0.3514

-2.9386

-2.0711

-1.575

-0.5056

0.164

1.982

1.7689

1.3598

-2.2069

3.6713

0.4736

1.3981

0.5622

-0.5602

0.3094

0.0856

-1.9814

-0.2873

-0.6286

1.314

-0.4958

0.1581

-2.5458

-1.9764

-2.5356

-1.2645

-0.3759

1.0201

1.3227

0.1636

-1.3526

0.4101

0.1938

0.3927

0.063

-0.1195

-0.1698

0.5823

1.4869

0.4852

0.1858

-1.2118

0.0356

-1.2539

0.2917

0.136

1.6728

-1.5267

1.3795

0.5401

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0099771100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.6165

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.532

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

137420 1 9290764106956839267

14390081 3 18272926150472378728

16714656 1 18187641397107917446

18185500 45 17970626522147009734

21040471 1 18411426085293792035

23552449 1 18127968826557079601

24536 1 16880191380016908522

29004967 10 15647051547357534688

5084963 1 17821727256199931937

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

147.03

3.12

1.44

0.86

1.2

0.61

0.21

-1.06

-0.43

-0.74

0

0.11

-0.08

-0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

264.914

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

95.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

18

11

16

6

14

19

7

8

10

13

2

22

15

20

17

5

12

3

4

21

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

5 0.28

6 0.28

8 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 7 hydrophobe

8

2

2

0

0

0

0

0

1

1