24838978

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

7

7

7

7

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

16

2

17

2

18

2

1

2

2

3

3

4

4

5

5

6

6

7

7

7

8

8

11

12

12

12

10

8

11

5

9

9

11

6

13

12

15

10

19

20

9

10

14

16

17

18

2

2

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

3

-1

5

9

8

4

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

3.0249

1.9322

-0.9707

-0.3139

-2.2205

-3.1719

1.8672

1.3762

-0.0743

2.1745

0.8818

-4.5054

-2.3032

1.0754

-3.0883

-4.6407

-4.7143

-5.2514

1.149

2.3559

1.1654

-1.3469

0.4845

-1.7664

-0.0175

0.9545

1.9646

-0.1878

-0.427

1.0449

-2.2551

0.387

-0.8672

-3.3306

1.7808

-0.4968

0.1161

1.1263

1.7955

2.852

-0.9104

0.1943

-0.2389

0.0492

-0.2913

0.1415

0.9427

0.0272

-0.0692

-0.0329

0.2003

-0.0125

0.2679

0.328

-0.4494

0.6208

-1.0535

0.2962

1.6398

0.9968

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

017B034200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

25.7845

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.936

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10980938 120 18411698755840792457

13380535 21 18337117842567494575

14325111 11 18409449185252089023

15501101 241 18188494553901799741

15775835 57 18412546534866102165

170605 34 18260548918060952411

20559304 39 18200027331170337345

20645477 70 18338510821416926271

20708731 107 18338801100338004774

21040471 1 18264765639822134326

21524375 3 18410007771144366638

449060 62 18408890624718567861

7364860 26 18270398287209004214

81228 2 17615117124018005402

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

211.2

5.62

2.03

0.7

7.78

0.66

0.01

-2.66

-0.31

-1.49

0.3

-0.28

-0.19

-0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

431.834

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

20

14

11

7

12

18

15

17

9

2

10

13

16

8

4

3

19

5

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.57

10 0.63

11 0.6

12 0.27

13 0.36

14 0.06

15 0.36

19 0.37

2 -0.66

20 0.37

3 -0.5

4 -0.66

5 -0.31

6 -0.63

7 -0.8

8 0.45

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 6 donor

1 7 donor

3 2 4 11 cation

3 3 4 9 cation

5 2 4 8 9 11 rings

12

0

0

0

1

1

0

3

1

22