70149669

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

6

6

6

7

7

7

8

8

9

9

12

12

12

8

9

11

12

10

18

10

11

7

8

17

9

10

13

11

14

15

16

19

20

21

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

9

10

13

3

1

8

1

6

11

14

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

-0.5092

-3.0632

3.8547

2.7386

-1.9392

0.4045

1.5526

-0.7716

1.2408

2.748

-1.966

-4.2899

1.7317

-0.9214

1.3793

1.8488

0.4878

4.6515

-5.0835

-4.2157

-4.536

-1.836

-0.3894

-0.3516

1.6165

1.5241

0.5646

-0.3562

-0.288

-1.4821

0.4309

0.4073

0.1598

-0.7359

-0.4861

-1.1809

-2.371

1.2339

0.1473

-0.5718

0.3497

1.0795

-0.2569

0.2254

-0.0199

-0.2965

-0.416

0.4394

0.4263

0.6339

-0.5518

-0.0009

0.0832

-0.2661

1.4412

1.7009

-1.5957

-0.36

1.2035

-0.3

-0.0929

-1.3412

0.2732

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

042E662500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

18.6595

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.577

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18408325492605073569

11062470 55 12468355752039632659

11132069 177 18342450486815208331

12897270 3 18411981343092557545

12932764 1 16415183539023336249

13380535 76 18413389843089296030

13690532 89 18341614763995473426

14252887 29 11386365898625026984

14325111 11 18411700988933512689

14993402 34 18409732880315493692

15775835 57 18341614853588049260

16945 1 18409175402140033234

170605 34 18334012791533833514

18175812 5 18186805802714987575

18186145 218 18200039442888363141

19973954 147 18266460888851509325

20201158 50 18412829066489163555

20645477 70 18199183989110443575

21028194 46 18412545409737443400

21293036 1 18131350816865540019

21501502 16 18195807358635824889

21524375 3 18411698794295155018

22485316 2 10231754474716139137

23235685 24 18343860021972333411

23402539 116 18411125944389089807

23402655 69 18272365335370820061

23552423 10 18125725582550629331

23557571 272 17167860829920177895

449060 62 18408045121472063169

57812782 119 18187083940375430786

58051976 378 18343298145977027127

69090 78 18343297093530866726

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

222.35

6.15

1.57

0.71

1.96

0.29

0.02

-1.48

-0.55

-0.33

-0.29

0.03

0.04

0.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

434.771

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

135.6

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

29

25

31

26

5

15

21

4

20

19

18

17

22

30

9

7

8

14

3

16

12

10

24

11

23

28

2

27

6

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.46

10 0.66

11 0.66

12 0.28

17 0.36

18 0.5

2 -0.43

3 -0.65

4 -0.57

5 -0.57

6 -0.9

7 0.33

8 0.56

9 0.23

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 3 4 10 anion

5 1 6 7 8 9 rings

12

2

0

2

0

0

0

0

1

1