68933

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

16

8

8

7

7

7

7

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

4

5

5

6

6

7

7

7

8

8

9

9

10

10

11

11

12

13

15

15

15

16

17

18

18

18

2

3

4

8

14

19

14

16

14

17

11

29

30

9

10

12

20

13

21

12

13

22

23

16

17

18

24

25

26

27

28

2

2

1

1

1

1

1

2

2

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

2

1

1

1

1

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

30

-0.6956

-1.5737

-0.2678

0.6868

1.5602

2.2231

-3.3647

-1.4793

-2.4304

-1.1542

-2.7315

-3.0565

-1.7803

1.5414

3.1288

2.3711

3.0135

4.0094

0.5224

-2.6939

-0.4163

-3.7949

-1.5179

2.388

3.5655

4.8798

4.3889

3.4582

-3.1288

-4.0536

-2.2207

-3.174

-2.4977

-1.976

0.1246

-0.9179

3.0913

-0.6608

-0.3795

0.304

1.8315

0.8667

1.5502

-0.8563

1.2261

1.1592

0.1485

2.3809

-2.1033

-1.1127

0.1079

1.0745

2.2939

1.956

0.1037

2.0705

2.8375

3.1393

3.7915

3.2963

0.186

-0.482

1.5519

-0.8127

-1.4381

0.6309

0.0692

0.1513

-0.8294

1.1047

0.0966

-0.8568

1.0774

-0.523

0.0177

-1.1335

0.8719

0.3181

-1.8199

-1.5865

1.8773

-1.6272

1.8254

-1.8703

1.8054

0.9061

-0.6022

0.8829

0.7598

-0.6422

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00010D4500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

47.7367

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.614

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11370993 70 18339350894706637964

11640471 11 18186797002305970504

12173636 292 18410855456313574045

13134695 92 17540249843889891466

13764800 53 18268443492957739826

15276787 5 15502371188624469628

15775835 57 18408323263485671284

16945 1 18342459287335248535

17980427 23 17694466318467905043

18186145 218 18129107718882586173

18522851 12 9150885148035412128

18981168 100 18196117553789974486

192875 21 18268686412050074492

19765921 60 18341887442657304353

20361792 2 9943513086194408081

20510252 161 18195811996910743882

20671657 1 18336547097417288134

21524375 3 18335143038063663043

23419403 2 16839931727048446643

23557571 272 17983866854248834118

23558518 356 18334017206723797186

23559900 14 18202563956953147834

2748010 2 18193300544901718655

305870 269 18191022305121640139

474 4 18265331703495301393

49207404 50 18046376079232421673

526903 126 18344145908123459497

7364860 26 17764306141897355795

7832392 63 17189258197553209793

81228 2 18050029949228369779

84936 182 18198900310161395169

9981440 41 18270389603175392378

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

342.62

5.96

3.27

1.23

3.28

0.54

-0.04

-5.09

0.22

-1.88

-0.32

0.08

0.14

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

716.559

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

195.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

4

7

2

8

3

10

12

11

9

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

27

1 1.45

10 -0.15

11 0.1

12 -0.15

13 -0.15

14 0.82

15 -0.14

16 0.16

17 0.16

18 0.14

19 0.42

2 -0.65

20 0.15

21 0.15

22 0.15

23 0.15

24 0.15

25 0.15

29 0.4

3 -0.65

30 0.4

4 -0.76

5 -0.62

6 -0.62

7 -0.9

8 -0.01

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

8

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 acceptor

1 7 cation

1 7 donor

6 5 6 14 15 16 17 rings

6 8 9 10 11 12 13 rings

18

0

0

0

0

0

0

0

1

2