70600746

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

15

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

4

4

4

5

5

6

6

7

7

8

9

10

10

11

11

2

3

7

5

6

10

8

12

9

13

8

9

14

15

11

16

17

18

1

2

1

2

1

1

1

1

2

1

2

1

1

1

2

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

-3.3195

-2.2882

-4.5678

1.8568

1.1548

1.1657

-0.929

-0.238

-0.2272

3.309

4.0835

1.677

1.6827

-0.7792

-0.7486

3.8058

5.1623

3.6744

0.6146

-0.2137

0.1571

-0.1936

-1.3864

0.9925

-0.2069

-1.3931

0.986

-0.1871

0.8305

-2.3201

1.9358

-2.3255

1.9166

-1.1081

0.7152

1.7741

0.6506

-0.2882

0.0462

-0.0684

0.1054

-0.3157

-0.2155

0.0319

-0.3893

0.0065

0.4365

0.2999

-0.4722

0.1681

-0.5968

-0.2911

0.4602

0.7792

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0435482A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.4093

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18333454226710203877

11062470 55 17561365088569809320

11132069 177 18408040727540956907

12346645 44 18271807891132734633

12932764 1 13901616373653313693

13380535 76 18409451396860085803

14252887 29 18261404307995287427

14325111 11 18411982450972541382

16945 1 18186799188570820934

20279233 1 17385449800069138715

20645477 70 18264480686059557959

22485316 2 14201119032880322225

23235685 24 18409725170986308238

23402539 116 17489298689870147229

23402655 69 18340758244669421589

2748010 2 18045774585941383182

366044 4 18411981377536977786

449060 62 18411420605337392050

528886 8 18410569600048033226

53812653 166 18413103987477493576

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.49

6.85

1.28

0.71

3

0.25

0.04

-1.81

1.26

-0.34

0.01

0.05

-0.07

-0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

440.402

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

129.1

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

2

6

5

7

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 0.69

10 -0.18

11 -0.3

12 0.15

13 0.15

14 0.15

15 0.15

16 0.15

17 0.15

18 0.15

2 -0.18

3 -0.59

4 0.03

5 -0.15

6 -0.15

7 0.08

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

1 11 hydrophobe

6 4 5 6 7 8 9 rings

11

0

0

0

0

0

0

0

1

1