440552

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

8

8

8

8

8

8

7

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

2

2

3

3

4

4

5

5

6

7

7

7

8

8

8

9

9

10

10

11

11

12

13

13

14

15

15

15

11

12

8

24

10

25

12

26

13

27

14

9

14

23

9

10

16

12

17

11

18

13

19

20

21

22

15

28

29

30

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

2

10

9

16

2

1

9

7

12

8

17

2

1

10

3

11

8

18

2

1

11

1

10

13

19

1

1

12

1

4

9

20

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

-1.5234

0.7466

-1.4709

0.3834

-4.2329

3.2595

2.0044

0.02

0.6795

-1.4346

-2.1844

-0.1928

-3.62

3.1739

4.3917

0.0428

0.8197

-1.9158

-2.1985

-0.2227

-3.6552

-4.1906

2.0532

1.663

-1.2045

0.0908

-5.1464

5.2673

4.5563

4.2571

-1.0428

2.3878

1.6276

-2.3592

-1.1664

-0.02

-0.2218

1.2204

-0.021

1.3498

0.0414

-1.2643

0.0797

-0.202

-0.4093

1.1568

0.134

2.1951

-0.1803

-1.5314

0.2229

0.8752

-0.3758

2.2694

0.8246

-3.1728

-1.1173

-0.5726

0.4768

-1.284

-0.2143

0.266

-1.2225

-0.4519

0.2169

-1.3293

0.6205

0.6404

0.026

0.1788

0.4485

0.2585

-0.0624

-0.1176

0.7424

1.7359

-1.0509

0.6821

1.5238

1.3228

-1.1472

0.4266

1.6237

0.5687

-1.7008

-0.0074

-0.1127

0.108

1.3616

1.3851

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B8E800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.1565

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.966

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18412545400984153939

11206711 2 18336257968803425573

11543360 7 16153995754314859363

11680986 33 17976541929311921339

12032990 46 18342462534071918475

13380535 21 18053954948183657145

14614273 12 18189895318614478085

14993402 34 18410579504205551534

16945 1 18413110558867081643

17846911 113 18341609300453902394

193761 8 17764023970866801027

200 152 16660361476326795858

20510252 161 18130506340723154008

20588541 1 18409735053864643291

20645476 183 17823433741264972414

21061003 4 18272930514164556185

21501502 16 18122907525616370523

2334 1 17907576183414682059

23402539 116 18272920618691501998

23463225 33 18335981957067332786

23557571 272 18273220777161097868

23559900 14 18200591394543765410

2748010 2 18122340452557570507

43471831 8 18337389314644845178

537710 114 18335709355229168540

53812653 11 18271245027237018687

7364860 26 17985265420139042064

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

268.5

6.47

1.86

0.89

1.87

0.2

-0.17

-1.57

0.28

-0.51

-0.12

0.37

0.13

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

534.794

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

155.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

22

15

17

11

16

9

20

5

10

3

7

21

19

6

13

2

4

14

12

18

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.56

10 0.28

11 0.28

12 0.56

13 0.28

14 0.57

15 0.06

2 -0.68

23 0.37

24 0.4

25 0.4

26 0.4

27 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 -0.73

8 0.28

9 0.3

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 donor

6 1 8 9 10 11 12 rings

15

5

5

0

0

0

0

0

1

2