5610

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

7

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

3

4

4

5

5

6

6

7

7

8

8

9

9

10

21

5

19

20

4

5

11

12

6

7

13

14

8

15

9

16

10

17

10

18

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

2

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

-3.5985

4.2131

1.9446

0.4797

2.785

-0.2083

-0.2026

-1.5787

-1.5731

-2.2612

2.1998

2.2016

2.5618

2.5401

0.3123

0.3224

-2.103

-2.0992

4.4308

4.4523

-3.9099

0.0061

0.014

-0.0085

-0.0044

-0.0078

-1.2105

1.2055

-1.2068

1.2093

0.0031

-0.883

0.864

-0.8956

0.8646

-2.1598

2.1519

-2.1532

2.1549

0.8355

-0.7909

-0.9134

0.3965

0.3305

-0.6547

-0.3767

0.6288

-0.2445

-0.2491

0.0154

0.0108

0.1431

-1.2683

-1.2706

1.2314

1.2453

-0.3398

-0.3481

0.1167

0.1097

-0.2324

-0.2475

0.4568

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000015EA00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

16.4563

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18412823607432645625

11062470 55 18411136943694839529

13024252 1 14851602163645658357

14325111 11 18339923714763476044

16945 1 18410584980584214207

20645464 45 17917713500175952734

20653085 51 14261058922264131170

20871998 184 18201159974049702023

21040471 1 18266751194381012677

23402539 116 18272922826473367445

23402655 69 18195511607895341221

23552423 10 17755027732358128125

2748010 2 18049454642869828589

369184 2 18413100663014524678

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.94

5.31

1.22

0.74

3.48

0

0.02

-0.02

-1.27

-0.55

0.07

0.19

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

396.676

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

114

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

5

2

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.53

10 0.08

15 0.15

16 0.15

17 0.15

18 0.15

19 0.36

2 -0.99

20 0.36

21 0.45

3 0.14

4 -0.14

5 0.27

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

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 donor

1 2 cation

1 2 donor

6 4 6 7 8 9 10 rings

10

0

0

0

0

0

0

0

1

2