57416895

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

8

8

8

8

8

7

7

7

7

6

6

6

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

6

6

6

7

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

12

13

10

24

11

25

14

27

15

13

15

16

15

17

16

17

17

28

29

11

13

18

12

19

14

21

20

22

23

26

1

1

1

1

1

1

1

1

2

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

11

13

18

3

1

11

3

12

10

19

2

1

12

1

11

14

21

1

1

13

1

6

10

20

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

23

24

25

26

27

28

29

1.451

1.9819

1.3802

3.4142

-1.9203

-0.7165

-3.0926

-1.9189

-4.2733

1.1988

2.1197

2.5766

0.5735

3.0332

-1.9127

-0.8088

-3.086

0.4602

2.97

0.4837

3.3664

2.2353

3.8922

1.3737

1.0637

0.1204

3.7115

-4.2922

-5.163

-0.0974

2.6444

-0.5645

-2.0653

2.2244

0.3436

0.387

-1.5698

-1.5

1.5011

0.3898

-0.2062

0.9312

-1.6527

1.0532

-0.962

-0.8568

1.7974

0.7295

1.6927

0.4137

-2.3236

-1.762

3.3276

-0.1196

-1.5244

-2.9887

-2.464

-1.0282

-1.0456

0.3791

1.9202

-1.4026

-0.8837

-0.3191

-0.2423

0.3492

0.4159

0.7099

1.169

-0.1571

-0.5594

-0.1

-0.5039

0.1088

0.1617

1.462

1.7685

-1.342

-0.6005

0.2296

0.5694

0.0489

2.7248

0.2137

-1.3353

0.7301

0.2964

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

036C1CBF00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

51.1888

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.951

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12382932 28 17900253410240618833

12524768 44 18192987334459026637

12932764 1 17346593123040653461

13134695 92 17131258070140254368

14252887 29 18191313886567900763

14648413 74 18412538829911271664

15219456 202 18342451569104859696

16752209 62 17968085392420585767

16945 1 18262223435409653729

17804303 29 18337395950352940943

17990270 104 18412256259696457200

19049666 15 18270390573436963696

20645477 70 18338506556208485207

20715346 28 18271791407111698848

20871999 31 18263093127917302974

21524375 3 17687172506538672816

22802520 49 18410855456007378293

232386 152 17896297165603819010

23526113 38 18056466258500550630

23559900 14 18410006632978111404

2748010 2 18262504975074877949

31174 14 18200874092668238233

3286 77 17346876771619053419

6049 1 18411415098783474549

7364860 26 18340770467624171044

74978 22 18335693893421009245

8030462 33 17240197725085330305

81228 2 18113897187104844693

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

5.82

2.24

1.13

3.01

0.6

-0.21

-2.99

0.24

-0.6

0.25

-0.74

-0.12

1.22

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

636.418

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

166.8

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

14

21

19

11

20

10

16

17

18

12

9

15

13

7

3

2

5

4

8

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 0.28

11 0.28

12 0.28

13 0.58

14 0.28

15 0.84

16 0.45

17 0.71

2 -0.68

24 0.4

25 0.4

26 0.06

27 0.4

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.42

7 -0.66

8 -0.66

9 -0.85

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

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 7 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

3

1

0

0

0

0

1

3