441457

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

7

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

2

2

3

3

3

4

4

5

5

6

6

6

7

7

8

8

9

9

10

10

11

3

21

4

19

20

4

5

12

6

13

7

8

14

15

16

9

17

10

18

11

22

11

23

24

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

3

1

5

4

12

2

1

4

2

6

3

13

2

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

-1.3524

-3.4777

-1.1414

-2.0828

0.3285

-1.9356

1.004

0.9644

2.3584

2.3188

3.0159

-1.3767

-1.8833

-0.9586

-2.6862

-2.0589

0.514

0.4324

-3.6089

-4.0956

-0.8408

2.9004

2.8309

4.0702

1.7869

0.0446

0.3735

-0.2575

0.1629

-1.7779

1.0967

-0.9583

0.9029

-1.1521

-0.2215

-0.0177

0.1801

-2.0627

-2.2071

-2.2502

1.9715

-1.6867

1.055

-0.305

2.1339

1.6251

-2.0273

-0.3729

-0.6214

0.1412

-0.5643

0.4863

-0.2697

0.5699

0.4963

-0.7732

0.7679

-0.5017

0.2688

-1.5631

1.4723

0.9716

1.2442

-0.4111

0.913

-1.378

0.1125

0.8725

-1.3727

1.3714

-0.891

0.4809

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006BC7100000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

23.3864

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.374

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17846500331120910678

10857977 72 18335979869348996098

12138202 97 18042388167199913093

12423570 1 8571845981014419876

12716758 59 18117275848322605146

15219456 202 18341326708574853956

15775835 57 15841548591437479322

16945 1 18335419062668632022

17844478 74 18411142432710679024

20201158 50 18341896272704136075

20281407 28 18334867112036992883

2748010 2 18267589181044690471

29004967 10 18273496749904699426

5084963 1 18411139134349784592

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

215.52

4.59

1.55

0.89

1

0.07

0

0.51

0.75

0.19

-0.02

-0.05

0.01

0.71

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

438.286

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.9

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

3

7

2

5

6

1

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.68

10 -0.15

11 -0.15

17 0.15

18 0.15

19 0.36

2 -0.99

20 0.36

21 0.4

22 0.15

23 0.15

24 0.15

3 0.42

4 0.27

5 -0.14

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 1 donor

1 2 cation

1 2 donor

6 5 7 8 9 10 11 rings

11

2

2

0

0

0

0

0

1

1