447196

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

53

8

8

8

8

7

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

12

12

14

14

13

23

11

13

15

9

11

12

10

20

21

11

15

22

10

16

17

13

18

14

19

15

1

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

10

7

9

13

18

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

22

23

3.7127

-1.6091

-0.6273

-3.3815

3.6503

0.0407

-3.4765

1.5038

-1.2388

-2.1899

0.2303

1.0432

-2.4771

2.2601

2.5589

-1.687

-1.0688

-1.7764

0.7823

-4.0711

-3.3356

1.6743

-1.7993

-2.1423

0.4632

1.904

1.0234

1.0967

-0.3118

-1.5706

1.4778

-0.8768

-1.0575

1.0759

-1.1886

0.2463

-0.7983

0.6588

-0.1936

-1.8281

-1.7719

-2.2415

-1.7845

-2.4526

2.4792

1.3042

0.5905

1.8218

-0.9897

0.5211

0.4751

-0.698

-0.3942

-0.2581

-1.1119

0.0721

-0.6754

-0.335

0.7972

0.0631

0.1211

-1.8454

-1.6325

0.7941

-0.3877

0.4059

-0.8854

-0.2303

2.2895

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006D2DC00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.3873

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.804

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11471102 22 18187653547617812272

12202030 40 16805900570552413827

12251169 10 18270964522822872018

12346645 44 18129659841592621984

12382932 28 18343023280696495953

13296909 8 17202750536518183471

13583140 156 14764045845350640118

13839132 238 16629426686662188505

15375462 189 18042403526441385146

15375462 478 18130787910194367615

15775835 57 18201727266214734665

16945 1 18187366583910326236

200 152 18129648816443475551

20711983 138 17313679134920048778

20711985 344 16879054248913077020

21501502 16 18411136918172962182

22445834 79 18341048613779564302

23402539 116 18270954628030663877

23557571 272 15769506425439121039

2748010 2 18191848069025461364

63268167 104 18411135869963532560

81228 2 17313658235646714124

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

282.21

6.26

2.05

1.1

1.4

0.02

0.25

-2.35

1.67

0.9

-0.2

-0.53

0.02

-0.43

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

560.349

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

170.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

11

3

6

10

8

4

5

9

2

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.09

10 0.33

11 0.69

12 -0.04

13 0.66

14 0.1

15 0.62

19 0.15

2 -0.65

20 0.36

21 0.36

22 0.37

23 0.5

3 -0.57

4 -0.57

5 -0.57

6 -0.47

7 -0.99

8 -0.49

9 0.3

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 7 cation

1 7 donor

1 8 donor

3 2 4 13 anion

6 6 8 11 12 14 15 rings

15

1

1

0

0

0

0

0

1

3