472107

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

7

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

5

6

7

7

8

8

9

9

10

10

11

5

6

13

7

20

21

4

5

8

6

7

9

12

14

15

10

16

11

17

11

18

19

1

1

1

1

1

1

1

1

2

2

1

2

1

1

1

1

1

1

1

2

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

-0.0914

-3.0777

0.0046

-1.3503

0.7736

-1.377

-2.5247

0.6525

2.1637

2.0424

2.7844

-2.1938

0.1838

-2.2594

-3.2982

0.0895

2.7422

2.5475

3.863

-3.8974

-2.4036

1.9766

-1.1255

-0.2404

0.1804

0.9057

1.5483

-0.6856

-1.4902

0.8642

-1.5469

-0.3865

2.2565

2.9394

-1.5597

-0.1384

-2.4048

1.767

-2.5081

-0.4537

-1.7066

-1.7264

-0.0773

-0.791

0.1525

0.2632

-0.0607

0.1177

0.4925

0.2134

-0.2169

0.0592

-0.1527

0.1348

-0.2138

1.0971

1.0431

0.3767

-0.3818

0.1049

-0.27

-0.6188

-1.2647

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0007342B00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.0237

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.538

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18334301928827016148

12423570 1 11785248380633410348

12897270 3 18408324380087257158

14128692 85 18342742918105752431

15757776 16 18339350972163664503

16945 1 18336272352421825464

20201158 50 18260828223973982387

20871998 184 18128256688271615175

21040471 1 18408892823815442504

21501502 16 18337112246235410576

23552423 10 18188217494030045834

241688 4 18335986350586755176

2748010 2 18337673018640406356

5084963 1 18272093777309883650

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

216.41

3.92

1.85

0.69

0.7

0.29

0.02

-1.34

0.42

0.05

0.04

0.19

-0.09

-0.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

471.461

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

1

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 0.03

10 -0.15

11 -0.15

12 0.15

13 0.27

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.99

20 0.36

21 0.36

4 -0.18

5 -0.15

6 -0.3

7 0.45

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 cation

1 1 donor

1 2 cation

1 2 donor

5 1 3 4 5 6 rings

6 3 5 8 9 10 11 rings

11

0

0

0

0

0

0

0

1

1