5460291

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

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

7

8

8

9

9

10

6

16

7

18

8

19

9

20

10

7

8

11

9

12

10

13

14

15

17

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

6

1

7

8

11

1

1

7

2

9

6

12

2

1

8

3

10

6

13

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

0.2711

-1.5749

1.3526

-3.6482

3.4934

0.0457

-1.2912

1.2519

-2.4538

2.5532

-0.0236

-1.2431

1.1204

-2.3006

-2.6083

0.3686

2.6174

-1.6233

2.0433

-3.7763

-1.5965

1.4744

0.8258

-0.154

-0.3075

-0.3244

0.2357

0.5906

-0.725

-0.0191

-0.5

0.4402

1.5533

-1.6899

-0.8931

-1.4506

-0.19

1.3052

1.4971

0.7054

0.1898

-0.5591

1.2317

0.3592

0.0864

-0.4194

0.09

-0.1654

-0.1657

-0.6475

-1.5002

1.1658

-0.6705

0.3254

-1.2366

1.1465

-1.7361

-1.5155

1.3663

-0.0776

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0053514300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.8875

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

10219947 1 18040441013838120175

10857977 72 18335698407726614297

11062470 55 9079116643956290591

12897270 3 18335136496970662397

12932764 1 18272078401047441015

14325111 11 18408042896736831380

21040471 1 18408598162956882254

23235685 24 18113899377121057471

29004967 10 16774085059394232030

5084963 1 18341614836376674404

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

4.9

1.14

0.81

0.48

0.03

0.09

0.4

0.12

0.22

-0.01

-0.21

-0.13

0.18

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

331.309

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

109

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

20

11

14

5

9

23

7

21

13

4

12

19

3

6

10

2

17

18

16

22

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

10 0.45

16 0.4

17 0.06

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 -0.57

6 0.28

7 0.28

8 0.34

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

9

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

10

3

3

0

0

0

0

0

1

5