69571957

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

7

7

7

7

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

5

5

7

7

7

8

8

8

11

12

12

12

13

13

13

10

8

11

9

11

6

12

13

6

9

10

22

23

9

10

14

15

16

17

18

19

20

21

2

1

2

2

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

2

9

10

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

20

21

22

23

1.4479

2.5229

0.3814

-2.9578

-0.8747

-1.7479

2.9161

1.6139

0.2924

1.9633

1.733

-3.1919

-4.0986

1.7008

2.1171

-3.3528

-4.0798

-2.3438

-4.8384

-4.5334

-3.7836

3.3338

3.2386

-1.3539

1.085

1.8132

-0.3047

-0.0691

0.3222

-2.0081

-0.0201

0.6039

-1.18

2.0453

-1.3355

0.4018

-0.2564

3.019

-0.8614

-1.9107

-2.0243

-0.323

1.0324

1.0222

-1.8339

-2.8308

1.3562

-0.2374

0.1041

0.1155

-0.5406

0.2566

-0.2903

-0.6068

-0.3314

0.2545

0.1381

-0.8811

0.6625

-1.6721

0.4768

-1.8531

-0.6026

-0.9279

1.0132

-0.1176

1.5069

-1.1988

0.2083

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0425957500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.7733

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.705

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10980938 120 18411135878569492853

12932764 1 18408325501590712333

14144814 61 18343586261289558317

14251717 144 18336255834020127815

15375462 189 18188208693489491618

15442244 35 18269841930299355593

15501101 241 18260829319027047852

161256 15 18334573521231944396

16945 1 18338518663404748828

20279233 1 17095513037600250155

20645477 70 18408595972930048815

20653091 64 18411419496967070856

20871998 22 18197783198174189630

21524375 3 17767679829976504596

23598291 2 18342457041341451615

3248919 1 17385723651299628757

581208 293 18262231239323084509

7364860 26 18343020016790343792

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

231.78

5.8

1.97

0.87

6.18

0.05

-0.11

-1.26

-0.28

-1.62

-0.06

0.11

-0.24

-0.6

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

472.451

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

137.3

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

20

17

6

23

25

11

26

4

5

29

22

7

3

12

21

19

28

14

30

16

8

27

10

13

24

9

18

2

15

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.57

10 0.57

11 0.6

12 0.3

13 0.3

15 0.06

2 -0.7

22 0.37

23 0.37

3 -0.66

4 -0.54

5 -0.21

6 -0.06

7 -0.8

8 0.37

9 0.6

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 7 donor

3 2 3 11 cation

3 3 5 9 cation

5 2 3 8 9 11 rings

13

1

0

1

0

0

0

0

1

9