7061

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

7

6

6

6

6

6

6

6

6

6

6

1

1

1

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

5

6

6

6

7

7

8

8

9

9

10

10

11

2

3

4

5

12

13

6

14

15

7

8

16

17

18

19

20

21

9

22

10

23

11

24

11

25

26

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

2

1

2

1

1

1

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

25

26

1.2182

1.9508

1.9535

-0.1922

2.2006

2.1996

-0.8911

-0.8882

-2.2861

-2.2831

-2.982

2.9326

1.4995

2.9366

1.5042

1.2642

2.7447

2.798

1.2624

2.7411

2.7983

-0.4134

-0.4079

-2.8313

-2.8262

-4.068

0.0008

1.1702

-1.1632

0.0002

2.1302

-2.1358

1.1299

-1.1302

1.1293

-1.1306

-0.0008

0.8512

1.6732

-0.8404

-1.6565

2.5178

1.6396

2.9818

-2.5283

-1.6536

-2.9835

2.0458

-2.0455

2.0098

-2.0115

-0.0013

-0.006

-0.449

0.4474

-0.0033

0.7018

-0.6934

-0.4288

0.4253

-0.4255

0.4285

0.0031

-0.8248

-1.3104

0.8164

1.3156

1.1148

1.5158

0.3613

-1.0998

-1.5142

-0.3455

-0.7573

0.7517

-0.753

0.7585

0.0057

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001B9500000004

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

35.5352

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18269836566048440940

10857977 72 17970626518136898769

12326174 3 17704080611639962548

12524768 44 18335138708805057599

12897270 3 18337113487312128125

12932764 1 18272096036415176005

13380535 21 18336000734300100497

13380535 76 18264199373863888258

14325111 11 18335420158275806013

14648413 74 18410573955202906624

15219456 202 18409448098134811168

161256 15 18335145292763043119

16945 1 18412545409558075783

17990270 104 18411699846599078790

18380122 1 18190744326300900121

19973954 147 18409730634111076593

20201158 50 18410854317772706910

20645477 70 18411975863184215391

20711978 78 18342731914594634788

20711985 344 17119749284511695734

20715346 28 18114185246097101897

20871998 184 17832431164910228115

21501502 16 18409167714132515205

23552423 10 18113341907456345471

2748010 2 18260548926756369095

369184 2 18410290333058935569

5084963 1 17604154714079422933

7364860 26 18342458140705256070

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

221.39

4.27

2.18

0.8

1.05

0

0

0

0.01

-1.64

0

-0.16

0

0.7

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

442.527

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

4

10

1

8

7

6

9

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.84

10 -0.15

11 -0.15

2 0.37

22 0.15

23 0.15

24 0.15

25 0.15

26 0.15

3 0.37

4 0.1

7 -0.15

8 -0.15

9 -0.15

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

2

1 1 cation

6 4 7 8 9 10 11 rings

11

0

0

0

0

0

0

0

1

1