21724137

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

17

17

17

17

17

17

17

17

17

17

6

6

6

6

6

6

6

6

6

6

1

1

1

2

3

4

5

6

7

8

9

10

11

11

11

12

12

13

13

14

14

15

16

16

17

19

11

12

13

14

15

16

17

18

19

20

12

13

16

14

19

15

17

15

18

21

20

22

18

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

11

1

13

12

16

2

1

12

2

11

14

19

1

1

13

3

15

11

17

2

1

14

4

12

15

18

1

1

15

5

13

14

21

3

1

16

6

11

20

22

3

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

0.6033

0.7012

-1.4034

-1.8617

-3.5973

3.1429

-1.0345

-1.4032

1.6415

3.3024

0.4819

0.3623

-0.9325

-1.13

-1.8512

1.7199

-1.0774

-1.2218

1.4398

2.1178

-1.7751

1.4634

-2.2441

0.7116

-2.914

2.2064

-0.5137

-2.0068

-0.807

2.3581

2.8652

0.7888

-1.0518

0.4839

-1.2472

0.8563

-0.5004

-1.1031

-0.3154

0.9266

1.1696

0.3369

-0.8643

-1.5481

1.9027

2.776

-0.4975

1.4799

0.4442

0.1894

-2.982

-1.7788

0.3152

-1.7067

0.5341

1.0292

-0.1723

0.6237

0.8421

-0.4225

-1.3605

-0.8897

0.2332

-0.5599

1.8713

-1.3877

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

014B7BE900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

94.7628

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.339

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 18263661609524818025

10948715 1 18115888414982932237

12423570 1 11280959025820652608

13024252 1 16009605718285898372

13140716 1 18051701241351550408

13299463 15 18261396710292930324

14142880 1 18046935902201867676

144361 1 15317142705301445033

14817 1 12892307730342192550

15557651 10 18116455681346928300

16945 1 18200051627731739475

18981168 100 17532353306024180156

20691752 17 18044364161314811235

22344851 341 17984426497224903410

2334 1 17620202365401659128

23419403 2 18187914105935122975

23559900 14 18129680599855204092

2748010 2 18194945362556648096

3286 77 18260838080892135250

54276843 12 17774724134634348091

5845 1 11430679374215058602

9999458 23 18189349020671068003

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

430.29

3.89

2.99

2.42

0.93

0.1

-0.36

-0.27

-0.67

0.11

0.24

-0.22

0.23

-0.42

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

853.962

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

256.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.29

10 -0.14

11 0.29

12 0.43

13 0.43

14 0.43

15 0.29

16 0.43

2 -0.29

3 -0.29

4 -0.29

5 -0.29

6 -0.29

7 -0.14

8 -0.14

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

5 11 12 16 19 20 rings

7 11 12 13 14 15 17 18 rings

20

6

4

2

0

0

0

0

1

1