1017

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

8

8

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

7

7

8

8

9

9

10

11

17

12

18

11

12

6

7

11

8

12

9

13

10

14

10

15

16

1

1

1

1

2

2

1

2

1

2

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

1.729

0.5215

1.9428

1.9461

-0.0746

-0.2844

-1.1638

-1.5834

-2.4629

-2.6727

1.27

0.8325

-1.0134

-1.7809

-3.311

-3.6843

2.6343

1.2785

1.4489

-2.7686

1.6028

-1.3534

0.733

-0.6449

1.6044

-1.1517

1.0975

-0.2805

1.2931

-1.5806

2.6802

-2.2192

1.7758

-0.6746

1.8264

-3.3924

1.3029

0.5099

-0.9548

-0.5551

-0.0074

-0.0581

0.0075

-0.094

-0.0284

-0.0792

0.0319

-0.075

0.0468

-0.1474

-0.0177

-0.1104

1.3204

0.4947

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000003F900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

40.8362

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.639

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16481621799524912093

12524768 44 17623289368872122231

14128692 85 18199190589852217399

161256 15 18411137996304776965

16945 1 18191312567712065335

18185500 45 17904770972595899055

193761 8 18410573946934588903

20511035 2 18269829814254499501

20871998 184 17334216126900031244

21040471 1 18194681694503946380

2334 1 18338517564003760831

23419403 2 15535774317901590591

23552423 10 18336266756322044919

241688 4 17616249178628495833

2748010 2 18337675312305994727

5084963 1 17985842650721162893

66348 1 18050847719527756223

7364860 26 18201433632185420375

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

223.48

3.06

2.46

0.8

1.16

0.83

0.08

-0.49

-0.18

-1.05

0.2

-0.32

-0.2

0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

477.026

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.65

10 -0.15

11 0.63

12 0.63

13 0.15

14 0.15

15 0.15

16 0.15

17 0.5

18 0.5

2 -0.65

3 -0.57

4 -0.57

5 0.09

6 0.09

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

3 1 3 11 anion

3 2 4 12 anion

6 5 6 7 8 9 10 rings

12

0

0

0

0

0

0

0

1

1