193758

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

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

12

12

6

22

7

23

9

24

12

25

8

20

21

7

8

13

9

14

11

15

10

16

11

12

17

18

19

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

6

1

8

7

13

2

1

7

2

9

6

14

2

1

8

5

11

6

15

2

1

9

3

7

10

16

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

1.5196

1.0022

-1.2255

-3.1485

2.1911

1.6785

0.715

1.4595

-0.7591

-1.0014

0.0039

-2.4356

2.7147

0.8607

1.8754

-1.3649

-0.2287

-2.5397

-2.9007

3.167

2.1986

1.692

1.9282

-1.1465

-2.7476

-0.2353

-1.7612

-1.2425

0.6053

2.0358

-0.3877

-1.4688

0.9498

-1.0349

0.4166

1.296

0.8268

-0.7067

-2.391

0.8482

-1.6608

2.3177

1.882

0.233

1.7659

2.8578

-1.1002

-2.0538

-2.1921

1.1611

-1.7109

1.5745

-1.2299

-0.5668

-0.2193

-0.3002

0.2079

0.4392

0.1028

0.4533

0.6147

0.6346

-0.1286

-0.3678

1.4505

0.7701

0.9079

0.9081

1.4282

-0.338

0.384

-2.1205

1.6228

-1.4236

-1.2572

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002F4DE00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.4161

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.84

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16693898582339189410

13024252 1 17322093981281577984

137420 1 16102827472460794178

14817 1 12890029198752576122

15775835 57 18408887321688237797

16945 1 18268449956862252386

18185500 45 18194402182395887978

21040471 1 18341613779867545280

23552423 10 18411696599629962363

241688 4 17119184126543930203

2748010 2 18269568297668865000

4369600 1 18055649321160711174

5084963 1 17970374605182521071

528862 383 18262227837772166483

68250623 7 18200027486068884094

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

3.13

1.86

1.18

1.96

0.1

0.11

1.12

0.55

-0.72

-0.24

-0.25

-0.42

-0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

439.685

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

6

1

5

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.68

10 -0.28

11 -0.29

12 0.42

17 0.15

2 -0.68

20 0.36

21 0.36

22 0.4

23 0.4

24 0.4

25 0.4

3 -0.68

4 -0.68

5 -0.99

6 0.28

7 0.28

8 0.41

9 0.42

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 6 7 8 9 10 11 rings

12

4

4

0

0

0

0

0

1

1