58241649

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

8

7

12

2

1

7

5

6

11

13

1

1

8

2

6

9

14

1

1

9

3

8

10

15

3

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

24

1.0893

-1.7373

-2.235

3.1877

0.1578

0.3147

1.0028

-1.0696

-1.9082

-1.1428

2.3405

0.2369

1.2176

-0.9602

-2.8566

-1.7187

-0.9975

0.0037

2.8248

2.213

1.197

-2.6124

-2.785

4.031

1.8515

1.9877

-0.5524

0.299

-1.7537

0.7239

-0.578

0.8583

-0.4016

-1.6443

-0.7904

0.7714

-0.5053

1.0507

-0.3144

-2.5461

-1.6312

-1.8439

-1.7124

-0.8399

1.8082

2.0467

-1.3497

0.1465

-0.2356

0.0909

1.1345

0.1246

-0.029

0.1753

-0.281

-0.4667

-0.2478

-0.6983

0.4331

1.2681

-1.3564

-1.5415

-0.7897

-0.4617

-1.785

0.9758

0.093

1.5203

-1.2011

-0.3291

1.2209

0.5842

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0378B27100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.8333

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.857

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 10053149629843593379

13024252 1 11169908360005380087

16945 1 18411701014719283686

18185500 45 17836080452576784127

20871998 184 18201438120479382359

21040471 1 18196929963875496534

23552423 10 18046057435217964044

2748010 2 18196093231195050486

29004967 10 18260552220785418506

369184 2 18342166761307360890

5084963 1 18059567035588123291

66348 1 17907860595985297966

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.33

1.92

0.78

1.86

0.35

0.08

0.03

0.5

-0.46

-0.19

-0.27

-0.12

-0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

390.74

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

116.7

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

5

4

3

7

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

3

1

0

0

0

0

1

1