71197

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

32

7

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

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

9

9

10

10

10

11

11

11

9

11

29

3

4

5

12

6

13

14

7

15

16

9

17

18

8

19

20

8

21

22

23

24

10

25

26

27

28

30

31

32

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

9

1

10

5

25

2

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

31

32

-2.3002

0.5234

0.9037

1.6861

-0.7317

2.1866

2.9679

3.3377

-1.9658

-3.1695

-3.4383

0.3261

1.0344

0.1171

1.4258

1.8685

-0.5393

-0.9477

2.4613

2.0105

2.8369

3.7893

4.221

3.609

-1.77

-2.8983

-3.5271

-4.0056

-2.5078

-4.387

-3.5226

-3.3134

0.4848

-0.3335

0.7162

-1.3035

-1.0937

1.4535

-0.5628

0.4857

-0.1949

-1.0233

1.3714

0.1861

0.2377

1.4689

-2.002

-1.9069

-1.6172

-1.8749

2.1486

2.0565

-0.0768

-1.28

1.0424

-0.014

0.5411

-1.6567

-1.6877

-0.4025

-0.1953

0.8323

2.0175

2.0306

-0.8625

-0.1981

0.855

-0.4474

0.2266

0.4783

-0.8218

0.2228

0.389

0.8361

-0.6782

-1.1452

1.8339

0.9663

-1.2515

0.4512

1.1727

-0.5153

1.2798

-0.4211

-1.7965

-0.9306

-0.1098

1.1609

1.1764

1.6891

0.0409

1.1737

-1.5927

-0.5969

-1.5584

0.1874

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001161D00000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.1398

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18410008866350639977

10857977 72 17822014258810257923

124424 183 18335130965116212034

12654215 9 18341890754140438252

12932741 1 18410012130646902863

12932764 1 18410296929728158835

13764800 53 17968100781283262497

14325111 11 18410292531649583490

14390081 3 18334852805769747333

14993402 34 16487252175395951500

15219456 202 18411982472431534098

15775835 57 17313380093769982601

16945 1 18059860562606927026

17844478 74 18335713779288005283

18186145 218 18272662224584229226

20201158 50 18343582910861704566

20279233 1 18410853261157790187

20645464 45 18334290976823941299

20645477 70 17988924414257419062

20651381 32 18273494550702089236

20711983 171 17385445410048144198

20715346 28 18409731789404343331

20767249 442 17604138238817146669

21028194 46 18338518650319068568

21639500 275 17632005472407552912

22802520 49 18339365149755561597

23402539 116 17968368078404247331

23402655 69 18059849528836288093

25 1 18267584611410185109

2748010 2 17914338124338699994

3248919 1 16702304550523283255

5084963 1 18262249901103730707

6333449 129 18260545624090061735

77492 1 15985109608462555995

8030462 33 16128653050639739347

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

221.39

6.09

1.48

0.97

1.72

0.15

0.01

1.03

0.54

0.13

0.01

0.21

0.05

1.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

419.711

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

135.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

12

1

16

10

11

6

2

14

17

9

5

4

15

7

13

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.9

11 0.27

29 0.36

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 cation

1 1 donor

6 2 3 4 6 7 8 rings

11

1

1

0

0

0

0

0

1

1