11101

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

-1

4

1

1

2

3

4

5

5

6

6

7

7

8

8

9

9

10

11

4

4

11

5

6

7

8

11

9

12

10

13

10

14

15

16

1

2

2

1

1

2

2

1

1

1

1

1

2

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

1.6074

2.3363

1.3794

1.4019

0.0617

-0.2205

-0.9786

-1.543

-2.3012

-2.5833

0.8399

-0.8011

-1.7759

-3.1117

-3.6131

1.1202

2.2598

0.2082

-2.366

1.0307

0.5529

-0.8051

1.4679

-1.2484

1.0247

-0.3334

-1.7914

2.5339

-2.3042

1.7367

-0.6783

-2.0137

-0.0899

0.1908

-0.5973

0.0449

0.0323

0.1789

-0.1296

0.1635

-0.1448

0.0016

0.3497

-0.2469

0.2767

-0.2709

-0.0103

1.3937

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002B5D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

42.8472

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.456

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18411980303557575718

12423570 1 14008867844226201802

12524768 44 18336544915552523307

161256 15 18336837394261703207

16945 1 18410856555561100121

18185500 45 17543911209289170979

193761 8 18338235964472894617

20871998 184 17475525348327327542

21040471 1 18050003595187468648

23552423 10 18335423435082612807

241688 4 17834113039595637705

2748010 2 18121220045650103365

5084963 1 18129946809236418393

66348 1 17905045107462730473

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

203.79

3.04

2.35

0.63

0.64

0.01

0

0.14

0.09

-1.12

0.16

0

-0.1

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

431.626

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

113.9

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.52

10 -0.15

11 0.42

12 0.15

13 0.15

14 0.15

15 0.15

16 0.06

2 -0.52

3 -0.57

4 0.91

5 0.13

6 0.09

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 anion

1 2 acceptor

1 3 acceptor

6 5 6 7 8 9 10 rings

11

0

0

0

0

0

0

0

1

1