9986

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

9

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

6

6

6

7

7

8

8

9

9

10

10

11

3

20

21

4

6

12

5

13

14

7

8

15

16

17

9

18

10

19

11

22

11

23

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

3

2

4

6

12

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

23

3.796

-3.9774

-2.5896

-1.648

-0.1921

-2.4783

0.5378

0.4065

1.8888

1.7576

2.4987

-2.3531

-1.8081

-1.9055

-1.5041

-2.626

-3.2308

0.0721

-0.1583

-4.0855

-4.5973

2.466

2.2329

0.2508

-0.384

-0.1257

-0.4719

-0.2791

1.336

-1.332

0.9503

-1.1525

1.1297

0.0783

-0.7632

-1.5147

0.1293

1.547

2.02

1.5765

-2.2939

1.7757

-1.3675

-0.216

-1.9705

2.0876

-0.4302

-0.0075

-0.403

0.766

0.4466

-0.8366

-0.0903

0.6918

-0.387

0.3947

-0.1445

-1.2638

1.0738

1.6495

-1.2882

0.0066

-1.597

-0.2855

1.1158

0.2373

-0.799

-0.8077

0.5842

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000270200000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.0017

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11769659 78 14261079723017625172

12138202 97 17968095364865441107

12251169 10 8790880800548561941

12897270 3 18412820287697199877

12932764 1 18272358781087091879

13839132 238 17750508494981497789

14325111 11 18335137570438205589

14911166 2 18272379697862562804

14993402 34 17418095425109682860

15310529 11 18411131403603902199

15775835 57 18343302591241817759

16945 1 18202005434409356306

17844478 74 18261120677298279025

20201158 50 18411139129949406683

20645477 70 18270677555073827847

21293036 1 18343586256678092942

21501502 16 18190174586072852977

23402539 116 17749663078019616671

23402655 69 18342168930724827053

2748010 2 17912088553576053282

305870 269 16588856855075471723

5084963 1 18339364161897070961

528886 8 18272649060467256154

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.12

5.43

1.32

0.85

1.61

0.06

-0.02

0.3

1.11

-0.13

0.07

0.17

0.09

0.45

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

435.513

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

7

5

4

1

8

6

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.19

10 -0.15

11 0.19

18 0.15

19 0.15

2 -0.99

20 0.36

21 0.36

22 0.15

23 0.15

3 0.27

4 0.14

5 -0.14

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 2 cation

1 2 donor

6 5 7 8 9 10 11 rings

11

1

0

1

0

0

0

0

1

1