4054

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

33

34

7

6

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

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

3

4

4

4

5

5

5

5

6

6

7

7

8

8

9

9

10

10

11

11

12

12

12

13

13

13

4

33

34

6

7

9

12

6

8

10

13

7

8

11

9

10

11

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

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

1

1

1

1

2

6

7

9

12

3

1

3

6

8

10

13

3

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

33

34

0.1919

-1.3184

1.2234

0.0929

-0.0002

-0.0934

-1.2088

1.3011

-1.2978

1.2046

0.0923

-2.6135

2.4258

0

-0.1603

-0.0953

-1.2327

-2.08

2.2395

1.3266

-1.3813

-2.1624

2.133

1.1567

-0.7527

1.0052

-3.492

-2.6444

-2.7065

2.3861

2.4543

3.3679

1.0372

-0.5887

2.8305

-0.6502

-0.8134

1.4598

0.0345

-1.4541

0.7989

0.6374

-0.6159

-0.7764

1.4717

-1.2997

-1.623

0.0517

-2.4917

-1.4996

0.7967

1.382

1.1036

0.6317

-1.6334

-0.0557

-0.3312

-1.796

2.0606

1.9473

-0.7419

-1.3321

-2.3276

-2.6544

-1.6594

-1.1821

3.2719

3.3846

-0.8038

-0.2731

-0.2709

-0.3033

1.7771

-0.7682

-0.804

-0.8021

1.2718

1.274

1.2389

-0.7704

-0.7659

2.8728

-0.414

-1.8657

-1.9025

-0.4748

-0.471

-1.9006

1.6753

1.6507

1.6544

1.6776

1.6198

1.6217

-0.4279

-1.8651

-0.4031

-0.3985

-1.8605

-0.4218

-0.4436

-0.4537

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000FD600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.3167

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

42.892

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 16905589003412514113

12326174 3 18045767142546898027

12423570 1 13323722871388121576

12725867 57 18199443593675352295

13024252 1 16229185728173513150

137420 1 12955252808063392475

13898156 1 17342139005678629259

141345 1 9278519691818623803

144361 1 18267294520423097559

14817 1 11223048495646644835

16945 1 18048898555852198327

23419403 2 17271688794503266090

241688 4 18338798918357253939

2748010 2 18339908355738853831

369184 2 17243893093714889990

5084963 1 17329711431818584409

528886 8 18339359639412617831

535629 181 17969798366690177886

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

262.55

2.36

2.17

1.53

0.04

1.13

-0.64

-1.61

0.63

-0.04

0.68

0

0.15

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

567.277

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

140.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

33 0.36

34 0.36

4 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 cation

1 1 donor

6 2 3 4 6 7 8 rings

6 2 3 5 6 9 10 rings

6 2 4 5 7 9 11 rings

6 3 4 5 8 10 11 rings

13

2

0

2

0

0

0

0

1

1