6813036

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

7

7

7

7

7

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

4

5

5

6

6

8

8

8

9

9

9

10

10

10

11

12

13

3

9

10

4

14

11

7

11

7

12

13

21

22

15

16

17

18

19

20

12

13

2

1

1

1

1

1

2

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

4

-1

3

11

5

12

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

3.4998

-3.0131

-1.9276

-0.7288

0.1049

2.2649

1.2735

1.5634

-2.985

-4.2587

0.2359

1.6343

2.3367

-1.9807

-3.0311

-2.0845

-3.8346

-4.4013

-5.1177

-4.2856

1.9349

0.6045

-1.2027

-0.5952

0.3173

-0.2962

1.855

1.2439

2.2878

-2.2103

-1.0483

0.1171

0.5184

0.1494

-1.1362

1.1204

-0.217

-1.636

-1.7122

0.9919

-0.55

0.4536

-3.1539

-2.1116

-0.4678

-0.2111

-0.4389

-0.3714

0.0842

0.2843

0.3133

0.2851

1.1816

-0.4916

-0.1094

0.0244

-0.0828

0.1888

1.896

1.3939

1.38

0.1549

-0.3568

-1.535

0.2539

0.6031

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0067F56C00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

31.3783

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.374

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18131633378458557207

11471102 20 18411131450574177381

12932764 1 18271252745609630877

14251717 144 18340480149135757247

14252887 29 18060143102698974246

15219456 202 18261394502721918603

161256 15 18411412899997602356

20201158 50 18333732390404695259

20279233 1 18114459054509852875

20645477 70 18342734126729866575

20708731 107 18261962954365123876

20715346 28 18114463487026774619

20871998 22 18129667374759687038

2748010 2 18268696247804841692

581208 293 18339915030070545711

7364860 26 18272647999805675112

8809292 202 18186806876557272467

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

226.8

6.09

1.97

0.77

5.06

0.33

-0.12

-1.93

0.47

-1.55

-0.31

0.42

-0.12

0.58

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

458.82

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

134.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

9

8

13

17

10

15

16

14

7

6

4

1

5

12

11

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.57

10 0.27

11 0.66

12 0.45

13 0.63

14 0.36

2 -0.54

21 0.37

22 0.37

3 -0.31

4 -0.5

5 -0.21

6 -0.45

8 -0.8

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 6 acceptor

1 8 donor

3 4 5 11 cation

5 5 6 7 11 12 rings

13

0

0

0

1

0

1

0

1

11