68384854

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

30

31

8

8

8

8

8

7

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

1

2

2

3

3

4

4

5

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9

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11

11

11

12

12

13

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15

15

13

14

11

25

12

26

15

27

17

13

16

17

16

18

17

18

16

28

29

18

30

31

12

13

19

14

20

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15

22

23

24

1

1

1

1

1

1

1

1

2

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

11

2

12

13

19

3

1

12

3

11

14

20

3

1

13

1

6

11

21

1

1

14

1

12

15

22

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

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19

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31

1.4959

1.9146

1.3201

3.5117

0.051

-0.7067

-2.9934

-2.141

-1.6744

-4.3838

1.1431

2.0683

0.5793

2.5883

3.0722

-1.8266

-0.883

-3.1358

0.4037

2.8882

0.4901

3.3817

2.2777

3.9084

1.3081

0.9688

3.8253

-2.4665

-0.8195

-4.5513

-5.1716

-0.2722

2.7586

0.0384

-2.206

-1.9057

0.2759

0.6235

-1.5663

2.4697

-1.2081

1.7162

0.7887

0.8202

-0.1148

-1.4834

1.1137

-1.1137

-0.7346

2.175

1.2964

1.3435

0.3933

-2.0674

-1.3889

3.3193

0.6649

-3.0715

3.091

2.8985

-2.199

-0.5796

-0.9616

-0.2779

2.0202

-0.7348

-0.3944

-0.4437

0.0324

0.0604

-0.4443

0.5243

0.3119

1.0719

-0.7862

-0.0397

0.404

-0.2765

-0.2653

0.1992

0.9733

1.5896

-1.7451

-0.6027

0.877

1.1038

-0.7905

2.6757

-0.4214

-0.3178

-0.7753

0.6602

0.6373

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0413785600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

62.1015

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

66.091

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18266178520495019621

1100329 8 15748669150693953250

12032990 46 18340209574844098630

12251169 10 18341046431814663779

12382932 28 18048029971978985297

12423570 1 9991501473142091544

13140716 1 18412267199121104833

13581323 91 18408601478502790687

14252887 29 18117285954781534227

15076042 46 18410568500726478305

15375462 6 18336829809085876829

15653759 3 18411135809860403291

15775835 57 17560237071249371131

16945 1 18267291209309416988

17804303 29 18339367370216736951

17990270 104 18409725188192642136

19049666 15 18128529362828551288

19422 9 17895197645375538826

20559304 39 18336548317003137004

20645477 70 18262229049459657735

21501502 16 18342457100975121461

23175994 123 17417247607503747850

2334 1 18194682790021144525

23388829 49 17119156059291431583

23463225 33 18409450327581527503

23559900 14 18410851049233789197

2748010 2 18268131094453835924

31174 14 18271240633506645409

3286 77 17346593101882289211

53812653 166 18126280840080343461

568465 68 17702933730728286042

7364860 26 18339363088514202844

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

316.18

5.61

2.45

1.01

2.83

0.69

-0.35

-2.62

-0.63

-0.76

0.36

-0.52

0.01

0.55

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

672.724

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

173.2

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

13

11

6

9

10

16

15

14

4

17

7

5

3

12

8

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

25

1 -0.56

10 -0.85

11 0.28

12 0.28

13 0.58

14 0.28

15 0.28

16 0.56

17 0.84

18 0.71

2 -0.68

25 0.4

26 0.4

27 0.4

28 0.4

29 0.4

3 -0.68

30 0.4

31 0.4

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

13

1 1 acceptor

1 10 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 8 donor

1 9 donor

5 1 11 12 13 14 rings

6 6 7 8 16 17 18 rings

18

4

2

2

0

0

0

0

1

8