9855484

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

7

7

7

8

9

9

6

8

5

17

8

18

9

19

6

7

10

9

11

8

12

13

14

15

16

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

2

6

7

10

1

1

6

1

9

5

11

2

1

8

1

3

7

14

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-0.2043

1.2522

2.1399

-2.9523

0.3602

-0.7112

1.1054

1.0271

-2.0171

-0.0334

-0.8944

2.1353

0.5614

1.0374

-2.4341

-1.885

1.5654

2.2576

-3.1063

-1.0313

1.6651

-1.1588

-0.5009

1.1991

0.3174

0.2406

-1.065

0.3338

2.0745

0.5728

0.549

0.1384

-1.9308

1.3433

-0.0634

0.9015

-2.1003

-0.1296

-0.3465

-0.7525

-0.4964

-0.2478

0.2566

-0.3708

1.1596

0.3855

0.4123

0.7799

-1.4206

1.3631

2.1054

1.0553

0.481

1.4235

-1.2663

-0.7082

-1.1332

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

009661FC00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.6552

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.644

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 14018526096014221032

14128692 85 18271816687236358286

20653091 64 18408888438337309539

21040471 1 18124590040194072977

23552423 10 18409166610589807159

23552449 11 17895461601127882329

29004967 10 18261954042123173450

5084963 1 18343300357953658763

5943 1 11822377509529064448

68250623 7 17462566440116189994

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

161.74

2.82

1.42

0.89

1.94

0.25

-0.14

-0.73

0.14

-0.62

0.23

-0.25

0.11

-0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

319.772

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

96.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

8

10

6

7

2

5

4

3

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.56

17 0.4

18 0.4

19 0.4

2 -0.68

3 -0.68

4 -0.68

5 0.28

6 0.28

8 0.56

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

5 1 5 6 7 8 rings

9

3

2

1

0

0

0

0

1

1