63810426

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

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

3

-1

7

1

1

2

3

4

5

5

5

6

6

6

7

8

8

8

8

9

9

10

10

11

11

12

12

14

14

15

15

16

16

18

18

13

19

7

7

9

13

14

13

19

29

17

9

10

20

21

22

23

11

12

15

24

16

25

18

26

17

27

17

28

19

30

2

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

2

1

1

1

1

1

2

5

10

1

2

3

4

5

6

7

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11

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17

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19

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30

-1.0882

-3.8684

3.9017

4.8575

-2.1535

-2.473

3.9178

-0.425

-1.5568

0.7205

0.7242

1.776

-1.844

-3.008

1.7836

2.8355

2.8392

-3.5995

-3.3396

-0.0523

-0.7989

-2.345

-1.1849

-0.0874

1.7827

-3.1878

1.7533

3.6404

-2.2715

-4.2676

-0.1686

2.6952

2.2579

0.843

-0.9466

1.2561

1.1628

-2.4851

-2.2731

-1.522

-0.2983

-1.856

0.019

-0.6727

0.5913

-0.9665

0.2572

0.5113

1.5952

-3.5136

-2.3982

-3.0181

-2.4347

-0.027

-2.8055

-1.4819

1.5349

-1.26

1.9793

0.7035

2.1124

-0.1926

-0.5939

0.786

0.1863

0.963

0.0183

-0.714

0.2884

-0.5207

-1.1902

0.3279

1.1567

-0.8618

-1.0115

0.5066

-0.163

-1.0335

-0.0644

-0.6247

-1.7423

0.1224

1.3071

-1.8596

0.8566

-1.5615

-1.5502

1.1756

1.6479

-1.8639

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03CDAB7A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

46.7006

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.679

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10498660 4 18131634469401589664

10618630 7 8934998165909229190

11370993 70 18411412891069732783

11640471 11 18342177726327141115

12633257 1 16370730339515052772

13134695 92 17685214975987117222

15239191 94 9655574114873123004

15775835 57 18413110554192364559

17349148 13 12031790258607430430

17834072 32 18340208500907141077

18186145 218 18130521737948710270

18981168 100 18126034660992183183

192875 21 17845364449641442360

19765921 60 18270959038650866539

20291156 8 9223231849275325686

20510252 161 18270124659169471047

20715895 44 17906442239308952685

21475661 188 17317328307298552757

21713013 43 12031780340863143217

22749437 52 18411420626480205084

23419403 2 16182370503080119539

23559900 14 17916016859509433422

27216 239 18260837033146767041

4028521 119 17846779628427889476

465052 167 10737871750751991353

474 4 18267021648693129265

5262128 65 15339114658476296930

84936 182 18200024024013806011

9981440 41 18411693296674063963

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

352.59

7.69

2.56

1.25

3.38

0.01

-0.31

-5.83

0.03

-0.53

0.23

-0.39

0.01

-0.25

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

751.275

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

194.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

7

5

4

10

11

8

3

9

6

2

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

26

1 -0.57

10 -0.14

11 -0.15

12 -0.15

13 0.69

14 -0.04

15 -0.15

16 -0.15

17 0.13

18 -0.14

19 0.62

2 -0.57

24 0.15

25 0.15

26 0.15

27 0.15

28 0.15

29 0.37

3 -0.52

30 0.15

4 -0.52

5 -0.47

6 -0.49

7 0.91

8 0.14

9 0.3

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 3 anion

1 4 acceptor

1 6 donor

6 10 11 12 15 16 17 rings

6 5 6 13 14 18 19 rings

19

0

0

0

0

0

0

0

1

3