12057

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

4

4

5

5

6

6

7

7

8

8

9

2

3

4

15

5

6

7

10

8

11

9

12

9

13

14

1

2

1

1

2

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

2.009

2.2218

2.6012

0.2386

-0.3183

-0.5819

-1.6954

-1.9592

-2.5158

0.2958

-0.1641

-2.1293

-2.5983

-3.5881

3.0769

-0.2391

-1.0691

1.1259

-0.0875

1.1504

-1.2077

1.2683

-1.0896

0.1483

2.0396

-2.1792

2.2321

-1.9615

0.2401

-0.8204

-0.4603

0.9024

-0.2486

-0.2196

0.1018

-0.3537

0.2892

-0.1664

0.1551

0.213

-0.6051

0.5395

-0.2711

0.3008

1.3254

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002F1900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

19.3743

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18201995568642624019

12897270 3 18341900731090958724

12932764 1 18041285378496324156

14325111 11 18412268311290397733

14390081 3 18271527580240074932

15310529 11 17603588525641591101

16714656 1 18343308075909636861

16945 1 18268433438597392999

18185500 45 18336547230254942446

20645464 45 17203314616227169986

20871998 184 17916311704518617111

21040471 1 18126853689943821149

23552423 10 18261959664298673796

2748010 2 17042610816897066125

29004967 10 16225769622644194116

369184 2 18113335301801685097

5084963 1 17845096168667205446

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

177.33

3.69

1.47

0.74

1.14

0.08

0.05

0.13

0.19

-0.21

0.03

0.22

-0.1

-0.33

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

351.978

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

105.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 0.49

10 0.15

11 0.15

12 0.15

13 0.15

14 0.15

15 0.5

2 -0.55

3 -0.5

4 0.06

5 -0.15

6 -0.15

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

1

6 4 5 6 7 8 9 rings

9

0

0

0

0

0

0

0

1

1