2294

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

8

8

8

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

8

8

8

11

11

11

12

12

12

9

10

13

9

13

24

10

13

25

7

8

9

10

11

14

15

12

16

17

18

19

20

21

22

23

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

0.1847

0.8166

-3.3684

-1.5745

-1.2588

0.7098

2.0263

0.9957

-0.2235

0.1214

1.7759

1.9459

-2.1508

2.7193

2.5461

0.0666

1.425

1.2649

1.1951

2.7341

1.5391

2.9274

2.1304

-2.2164

-1.668

-2.4624

1.8627

0.3899

-1.0012

1.1595

-0.1166

-0.5668

0.4046

-1.3147

1.0462

-1.1857

1.5821

0.2023

0.2666

-1.2969

0.7133

-0.3916

-0.5004

-2.1104

-1.4441

2.455

1.3399

1.9077

-1.755

1.9984

-0.5216

1.1944

0.0224

-0.3411

0.5155

-0.2024

0.4475

-1.6221

-0.346

0.5904

1.8043

-1.5887

0.0473

0.6035

-0.1856

-2.1186

-2.2438

2.4874

1.7533

2.2691

-1.0728

-1.1752

-2.62

-0.5704

0.9175

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000008F600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.9658

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.636

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17606698077811339724

12326174 3 17460907027713982582

12423570 1 7849402129161528452

12716758 59 18054530241925724540

13024252 1 14060945336608516770

137420 1 11477455188651998196

14713566 1 18195553534737810860

14993402 34 18188500068734941814

16945 1 18126824041584201291

20511035 2 18334848467784466603

20653085 51 17464007852462934380

21040471 1 18268711795359236015

22344851 12 12154389154387654162

23419403 2 17468145095448114736

23559900 14 18057905713276319908

241688 4 17254852866279425403

2748010 2 18056475286637851029

430814 3 17678185003523058924

4369600 1 18059310802165924789

5084963 1 18041548217863222919

528862 383 18040716978261033106

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

239.96

3.05

1.97

1.47

2.34

0.34

0.12

-0.4

0.15

-0.91

-0.18

-0.8

-0.16

-0.85

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

493.384

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

136.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

11

1 -0.57

10 0.57

13 0.69

2 -0.57

24 0.37

25 0.37

3 -0.57

4 -0.49

5 -0.49

6 0.12

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

8

1 1 acceptor

1 11 hydrophobe

1 12 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

6 4 5 6 9 10 13 rings

13

0

0

0

0

0

0

0

1

5