6912

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

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

5

5

6

6

6

7

7

8

8

9

9

10

10

6

18

7

19

8

20

9

21

10

22

7

8

11

9

12

10

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

9

6

12

2

1

8

3

6

10

13

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

22

0.035

1.3263

-1.3496

2.6872

-2.687

-0.0061

1.2876

-1.2973

2.5838

-2.58

-0.0075

1.2727

-1.2748

3.4524

2.6348

-3.4547

-2.6105

0.009

0.6052

-2.1422

2.6261

-3.5194

-1.6445

1.629

1.6428

-0.6169

-0.6434

-0.3549

0.3744

0.3759

-0.3719

-0.3905

-0.4969

0.5833

0.5571

0.2281

-1.3299

0.1996

-1.3465

-1.5094

2.1799

2.1066

0.2421

-1.126

-0.7707

0.1346

0.0895

1.1484

1.1539

-0.1477

-0.5579

-0.5633

-0.2489

-0.2378

0.9396

-1.6346

-1.6448

-0.5403

-0.7739

-0.5317

-0.7698

-1.7336

-0.2134

-0.2304

1.6001

1.2944

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001B0000000009

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

21.6384

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.778

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18413389843257522947

12932764 1 18260268593993117351

14390081 3 13973967605725288243

15310529 11 17603866723647886916

16945 1 18341895194640821814

20653085 51 13182477593423644971

20653091 64 18040720272828191608

21040471 1 18271804584292798934

23552423 10 18043812215093761788

2748010 2 18055075350231628958

29004967 10 18341616975381105686

5084963 1 18411138038911539028

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

4.01

1.38

0.92

0

0.33

-0.16

-0.69

-0.99

0.01

0.04

0

-0.2

0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

327.475

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

110.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

9

8

11

16

2

14

5

15

13

6

1

17

10

7

12

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

10 0.28

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

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 acceptor

1 5 donor

10

2

2

0

0

0

0

0

1

1