5311344

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

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

2

3

3

4

5

5

5

6

6

6

6

7

7

7

8

8

9

9

10

10

13

13

14

14

15

15

16

16

17

11

26

11

12

30

12

9

22

23

7

8

9

18

8

10

19

11

20

12

21

13

14

15

24

16

25

17

27

17

28

29

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

6

7

8

9

18

1

1

7

6

10

8

19

2

1

8

6

11

7

20

2

1

9

5

6

12

21

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

2.7378

3.9423

-1.3006

-0.0144

1.5279

1.2304

0.5102

1.5854

0.5442

-0.9001

2.8778

-0.257

-1.9415

-1.1961

-3.2671

-2.5218

-3.5572

1.9244

0.7758

1.3263

-0.142

1.0462

2.037

-1.7291

-0.414

3.6019

-4.0734

-2.7485

-4.5895

-1.816

2.607

0.7803

-3.0861

-2.9438

-2.3138

-0.5734

0.6505

0.756

-1.5775

0.909

1.3606

-2.5879

0.2617

1.8032

0.5066

2.048

1.3996

-1.031

0.9869

0.8957

-1.0783

-2.9534

-1.6635

-0.4313

2.3406

3.003

0.003

2.7472

1.5914

-3.7426

-0.5588

0.1034

0.5342

-1.3277

1.411

-0.2622

-0.723

0.3186

0.6162

-0.34

-0.0469

-0.1816

-1.0115

0.6929

-0.6534

1.0511

0.3778

-0.9602

-1.7244

1.3629

1.3108

2.0425

2.0091

-1.8216

1.2215

-0.8013

-1.1786

1.8506

0.6557

0.0189

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00510B7000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

36.8093

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.784

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

104564 63 17904208370471512214

12202030 40 16663776456696081113

12553582 1 17257377336756220515

12696612 119 17836640825750339687

12759256 9 17976243656422801063

12788726 201 17759807335627346696

14178342 30 17693642732882377003

14787075 74 18198623440043467581

14817 1 15602019575521245959

15309172 13 18334014990541557061

15490181 8 18413110537107538462

16945 1 18114454570242294308

201361 129 18127138472008848881

204376 136 18260552255261571548

20510252 161 17904763628370485168

20559304 39 17911801267408643649

20645477 70 18192705649466956989

21061003 4 17613713717689456283

21160774 45 18264771150370650663

21524375 3 18410293627151470380

22445834 79 17909271282758284337

2255824 54 18266466403494604428

23419403 2 16242454600037834782

23557571 272 17764603396974731268

23558518 356 17972881638297842328

23598291 2 17769658598840255605

2748010 2 18336846241683466367

305870 269 18337674092261268240

352729 6 18340492273838723444

4340502 62 18408895027492628009

7364860 26 18055075350252734077

81228 2 17758115182710625752

8272917 22 18195530290480689349

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

321.39

4.96

3.45

1.08

1.08

2.63

0.04

-3.67

0.32

-1.42

0.16

0.18

0.28

-0.8

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

680.019

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

179.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

29

1 -0.65

10 -0.03

11 0.72

12 0.66

13 -0.15

14 -0.15

15 -0.15

16 -0.15

17 -0.15

18 0.1

19 0.1

2 -0.57

20 0.1

22 0.36

23 0.36

24 0.15

25 0.15

26 0.5

27 0.15

28 0.15

29 0.15

3 -0.65

30 0.5

4 -0.57

5 -0.99

6 -0.19

7 -0.07

8 -0.1

9 0.43

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 1 2 11 anion

3 3 4 12 anion

6 10 13 14 15 16 17 rings

17

4

4

0

0

0

0

0

1

1