122903

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

5

5

6

8

9

9

10

11

11

11

12

12

12

7

10

6

7

8

6

7

8

13

9

11

10

14

12

15

16

17

18

19

20

1

1

2

2

2

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

5

6

7

8

13

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

-1.4755

0.5061

0.4483

2.2757

0.6271

-0.0833

-0.1203

2.0248

-1.5506

-2.1584

3.1511

-3.645

0.697

-2.0922

3.0774

3.0992

4.1115

-4.0106

-4.1542

-3.9298

1.1745

-2.3533

2.3482

0.0169

0.0009

-1.2847

1.2665

0.0166

-1.2478

-0.0578

0.0326

0.0874

0.0047

-2.185

0.93

-0.8634

0.043

0.6355

-0.8816

0.6423

0.0069

-0.0474

-0.0358

-1.3161

0.4401

0.0996

0.0943

-0.1054

0.0217

0.0068

0.8969

-0.0616

1.5375

-0.0194

1.5161

1.5203

0.374

0.8126

-0.0885

-0.9612

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001E01700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

21.1103

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.373

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410852166004303531

12423570 1 13507273916721185329

13380536 305 18337961206746043573

15775835 57 18040719215965413748

161256 15 18126852590284727742

16945 1 18410862061814681683

193761 8 17690277114699078563

20645476 183 17677346029154780606

21040471 1 18410294670659484378

21501502 16 17979068615348256181

23235685 24 18410004438423675331

2334 1 17978229692677308353

23380061 330 18341882030650344931

23402539 116 18272354383019430022

23402655 69 18195507226970540621

23463225 33 18262231132107261762

23552423 10 17973450901357511459

23559900 14 18342182189763363668

241688 4 17905614302382976987

2748010 2 18121499326241358605

5084963 1 18059298797980232867

528886 8 18411695500081463483

53812653 166 18343013389650525169

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

223.48

4.3

1.84

0.79

1

0

0.1

0.14

-0.21

0

0.03

-0.48

-0.01

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

460.029

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

6

4

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.23

10 -0.06

11 0.06

12 0.14

14 0.15

2 -0.57

3 -0.57

4 -0.57

5 0.18

6 0.49

7 0.66

8 0.45

9 -0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 anion

6 1 5 6 7 9 10 rings

12

1

0

1

0

0

0

0

1

19