703527

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

21

9

5

6

15

8

11

7

9

12

13

14

10

16

17

18

19

20

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

8

4

11

2

1

6

4

9

7

12

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

-0.9994

3.1807

1.9579

-0.3555

-1.4958

0.8499

0.733

-2.7265

2.0231

-3.1673

-1.7146

0.9445

1.393

0.9467

-0.3544

-2.541

-3.5568

-2.4226

-3.3522

-4.0982

3.9643

2.03

0.1203

-1.6645

-0.5349

0.3688

0.2676

1.5561

-0.1097

-0.5476

-1.4862

0.4271

0.4568

2.3392

1.4095

-0.8282

-0.1438

0.5901

-2.2537

-1.499

-1.7698

-0.3994

-0.1568

0.2288

-0.4893

0.1875

0.4008

0.438

-0.3633

-0.3563

0.0023

0.1082

1.4733

1.5153

0.0213

-1.4275

-0.7905

-1.4378

-0.1974

-0.1243

1.1873

-0.394

-0.0505

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000ABC2700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.3369

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18339911671458991456

12716758 59 18049720711408633433

12897270 3 18409728439240162230

12932764 1 18118132368096888138

14128692 85 18410578422090213677

16945 1 18410579487073349976

20201158 50 18335980951960660795

20645477 70 18048026669793375375

20871998 184 18201719518383662221

20871998 22 18341059561725087359

21040471 1 17615119984476910368

23552423 10 18116440245376676906

2748010 2 18268427928032987566

29004967 10 18412825785017910048

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.45

1.89

0.69

0.42

0.51

0

-2.2

0.08

0.37

0.23

0.03

0.02

0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.561

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

4

8

2

9

7

10

5

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

15 0.36

2 -0.65

21 0.5

3 -0.57

4 -0.9

5 0.5

6 0.33

7 0.23

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 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1