5284344

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

7

7

7

6

6

6

6

6

1

1

1

1

1

1

1

4

-1

6

1

1

1

2

2

3

4

5

5

5

6

6

8

8

8

9

9

11

12

9

11

10

18

10

11

8

16

17

7

12

9

10

13

14

15

12

19

1

1

1

1

2

1

1

1

1

3

1

1

1

1

1

1

2

1

8

5

9

10

13

1

1

11

1

4

12

19

6

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-0.1415

2.1476

3.1662

-1.7971

3.2695

-3.7432

-4.7994

2.222

0.8726

2.5796

-1.464

-2.3123

2.207

0.6512

0.9034

3.3181

4.1778

2.365

-1.9563

0.0738

-1.8649

-0.8598

1.501

1.4757

-0.4919

-0.4316

0.4976

1.0303

-0.7802

0.4232

-0.573

0.2952

1.9724

1.2116

1.6551

1.1037

-2.7038

-1.471

0.3806

0.5253

-1.2398

-0.5968

0.2762

0.0361

-0.174

0.5649

0.0911

-0.1698

-0.0155

0.3216

1.6417

0.6092

-0.9919

-0.726

0.5508

0.0656

0.8183

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0050A1F800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

24.3115

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12162725 195 11458693998324684215

12251169 10 11815892327886832070

12932764 1 18261961734473027352

14251717 144 18342173388452552043

14252887 29 17989211447159031122

14325111 11 18411417297975411769

177051 138 17846501422058486583

20201158 50 18334858341745319266

20279233 1 18186522132867551243

20281407 28 18334581252336341115

20645477 70 18272088288257601775

22485316 2 18342452673407158103

23557571 272 17313092038972089604

58051976 378 18338236084748076116

581208 293 18411695530051184994

8030462 33 17385726854933775040

94968 8 18412269419455406590

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

208.53

7.35

1.45

0.77

6.37

0.03

-0.1

1.41

-0.65

-1.03

0.01

-0.39

0.08

0.42

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

402.795

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

39

17

30

48

10

43

21

20

36

11

41

15

4

33

16

18

46

9

13

29

12

37

3

31

42

35

7

34

19

22

47

27

32

14

23

44

8

45

28

6

40

26

5

24

38

2

25

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.36

10 0.66

11 -0.07

12 -0.02

16 0.36

17 0.36

18 0.5

19 0.15

2 -0.65

3 -0.57

4 -0.85

5 -0.99

6 1.36

7 -0.49

8 0.33

9 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 5 cation

1 5 donor

3 2 3 10 anion

12

1

1

0

1

1

0

0

1

1