92283

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

7

7

7

8

8

9

9

10

10

12

7

11

8

17

9

19

10

20

11

12

8

10

13

9

14

11

15

12

16

18

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

7

1

8

10

13

1

1

8

2

7

9

14

1

1

9

3

8

11

15

1

1

10

4

12

7

16

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

-0.5217

-0.433

-2.8691

2.2358

-2.8003

3.7781

0.3722

-0.4409

-1.8204

1.6467

-1.8189

2.6714

0.5924

-0.0847

-1.9107

1.4491

-0.7426

2.373

-2.7231

2.9818

-1.2703

1.4769

1.3615

-1.5657

-1.4947

0.4695

-0.2175

1.0555

0.5717

-0.2898

-0.8347

0.7375

-0.3997

1.8881

0.4998

-0.1799

0.7416

1.7898

1.5005

-1.6398

0.0052

1.1247

-0.1409

0.2284

0.2101

-0.466

-0.408

-0.235

-0.6324

0.4138

-0.0905

-0.0094

-1.4683

-0.8475

-1.7223

1.4847

1.6801

0.137

0.8102

0.8481

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001687B00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.5406

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.695

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18339912835310589634

12423570 1 11077472314642800385

12897270 3 18410571803719625452

12932764 1 17703218607108046526

13024252 1 13767924624327791029

13380535 21 18336835199311959798

14128692 85 18191871334219679909

14325111 11 18408039602533799588

15775835 57 18259989240973012892

16945 1 18265325290823960431

20871998 184 18342741861913426887

21501502 16 18336822009340962102

23552423 10 18188204304154234138

2748010 2 18410853239667240111

3248919 1 18336529548017087502

3312278 4 18411983563500978904

369184 2 16009023977834804172

5084963 1 17983283833849733656

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

4.69

1.57

0.75

2.25

0.17

-0.06

-0.11

0.41

-0.58

-0.18

-0.01

-0.16

-0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

434.12

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

4

2

5

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.43

10 0.34

11 0.66

12 0.45

17 0.4

18 0.06

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.57

7 0.28

8 0.28

9 0.34

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 6 acceptor

5 1 7 8 9 11 rings

12

4

4

0

0

0

0

0

1

23