126569

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

9

8

8

8

8

7

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

12

12

14

14

13

23

11

13

15

9

11

12

10

20

21

11

15

22

10

16

17

13

18

14

19

15

1

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

10

7

9

13

18

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

3.1711

-1.5773

-0.4956

-3.3061

3.7349

0.0639

-3.5106

1.6095

-1.2348

-2.2073

0.3198

1.0204

-2.4421

2.2355

2.6188

-1.6418

-1.1021

-1.836

0.7405

-4.1241

-3.4052

1.8258

-1.7338

-1.7754

0.6063

1.8362

1.1692

0.883

-0.3907

-1.4672

1.3613

-0.9199

-0.9869

0.9907

-1.2887

0.3692

-0.9034

0.5163

-0.2616

-1.9075

-1.6755

-2.3361

-1.6062

-2.3822

2.3539

1.4813

0.5664

1.7824

-1.0937

0.4255

0.4858

-0.6636

-0.338

-0.3068

-1.0624

0.1161

-0.7191

-0.2355

0.7597

0.1488

0.1344

-1.8413

-1.5229

0.8844

-0.2201

0.4644

-0.7749

-0.3351

2.1973

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001EE6900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.3192

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.73

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18411979152764757688

11471102 22 18114752619523972810

12251169 10 18269558251661394363

12346645 44 18200591527128484968

12382932 28 18413390921062316105

12696612 119 18409172116669270132

13764800 53 16629705984428181739

13839132 238 16844750632888034113

14144814 61 18412545422390457574

15375462 478 18201438129401463823

15775835 57 18272940426727308289

16945 1 18190470530588577654

17834069 15 18409450245761013941

200 152 18199737193761828487

20201158 50 17313097587837473810

20279233 1 16153419575651150386

20711983 138 17023757701300157737

20711983 171 17275109413795059458

20711985 344 16661754471575608836

22445834 79 18412261769918075310

23236772 104 18340768234088099083

23388829 49 18197211662396267639

23402539 116 16486972933986727757

23557571 272 16056609793624586839

2748010 2 18191567684949279956

63268167 104 18410009957171794544

81228 2 17168698614024385493

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

263

5.49

1.74

1.07

0.38

0.03

-0.14

0.5

-1.37

0.11

0.18

-0.4

-0.21

-0.52

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

544.723

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

148.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

3

5

8

9

10

6

4

2

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.15

10 0.33

11 0.69

12 -0.04

13 0.66

14 0.16

15 0.62

19 0.15

2 -0.65

20 0.36

21 0.36

22 0.37

23 0.5

3 -0.57

4 -0.57

5 -0.57

6 -0.47

7 -0.99

8 -0.49

9 0.3

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

9

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 7 cation

1 7 donor

1 8 donor

3 2 4 13 anion

6 6 8 11 12 14 15 rings

15

1

1

0

0

0

0

0

1

3