444539

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

5

5

6

6

7

7

8

8

9

10

10

11

19

11

4

5

6

7

12

8

13

10

14

9

15

9

16

17

11

18

1

1

2

2

1

1

1

1

2

1

2

1

2

1

1

1

1

1

1

6

3

14

10

18

11

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

3.8091

3.4672

-0.7375

-1.191

-1.6501

0.6867

-2.5571

-3.0163

-3.4698

1.619

3.0396

-0.5263

-1.3155

0.9588

-2.9115

-3.727

-4.5336

1.4149

4.7661

1.0736

-1.1212

-0.2428

1.0706

-1.2813

-0.5303

1.3454

-1.0065

0.3069

0.3931

-0.0077

1.9121

-2.3112

-1.5586

2.3672

-1.8151

0.5208

1.4255

0.8609

-0.2822

0.237

0.0656

0.188

-0.1188

0.1284

0.1255

-0.1813

-0.0592

-0.0867

-0.0163

0.3589

-0.2175

0.3517

0.2266

-0.325

-0.1063

-0.3432

-0.2483

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006C87B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.3274

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.353

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18413385427962947672

11062470 55 18410292527354609718

12932764 1 17561075943029479822

13024252 1 15864072070601356649

14144814 61 18408604751420825154

14325111 11 18410575076257780144

15669948 3 18271801371383299142

15775835 57 18335706022229058296

18186145 218 17894629240760956070

190213 19 17676488354039121422

20201158 50 17989208131254322599

20279233 1 16774075163805536246

20871998 184 18130230470826645879

23402539 116 18201146694722453125

23463225 33 18337107861195289474

23559900 14 18272646827817316328

3248919 1 17418100883992029762

57096353 35 18337390551462979734

6333449 129 18343863316618333845

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

6.66

1.36

0.62

4.33

0.03

0

0.32

-0.28

-0.45

0.01

-0.03

0

-0.28

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

446.411

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

122.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.65

10 -0.14

11 0.71

12 0.15

13 0.15

14 0.15

15 0.15

16 0.15

17 0.15

18 0.15

19 0.5

2 -0.57

3 0.03

4 -0.15

5 -0.15

6 -0.18

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 acceptor

1 2 acceptor

3 1 2 11 anion

6 3 4 5 7 8 9 rings

11

0

0

0

1

1

0

0

1

1