95883

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

6

7

7

7

8

8

9

9

9

10

21

11

22

10

11

8

19

20

7

8

12

13

9

10

14

11

15

16

17

18

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

9

10

14

1

1

8

5

6

11

15

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

3.0204

-2.5752

1.9241

-3.4009

-1.0668

-0.0791

1.3776

-1.0279

2.1641

2.1164

-2.4526

-0.0738

-0.5023

1.3414

-0.7013

3.1847

2.2364

1.683

-1.4046

-1.7238

3.486

-3.4993

-0.0468

1.3996

1.6716

-0.5167

-1.286

-0.2265

-0.6132

-0.0432

-1.0373

0.4685

0.23

0.7018

-0.9885

-1.4918

0.7739

-1.3327

-0.2117

-1.8844

-2.0532

-1.1916

0.6563

1.5612

1.2068

-0.6913

0.2149

0.1965

1.2078

-0.7652

-0.4397

0.4301

-1.6795

0.3335

-0.0139

-1.3527

-1.4356

0.2183

1.0811

-1.4136

-2.3959

-2.1787

0.6279

1.9812

1.708

-0.978

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001768B00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

11.9007

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.789

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932741 1 18340222846060811214

12932764 1 18337681823518665407

14390081 3 18335980883372844989

15310529 11 16773799173575766041

15775835 57 17676766479041828001

18186145 218 18271814458612444761

19973954 147 18200882781318785489

20201158 50 18342739615302191137

20645464 45 18407759248311470523

20653085 51 18128830667949037377

21040471 1 17749116560405289435

230 275 17846495933143010288

23552423 10 14691745216055332909

3248919 1 18060419114418813763

369184 2 18187358865727449185

5084963 1 18271541813666560111

57812782 119 18409441488449161471

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

4.85

1.3

1.19

1.77

0.26

0.2

-0.41

-0.08

-1.24

-0.32

0.33

-0.1

0.48

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

377.666

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

121

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

16

10

17

20

12

19

15

22

8

18

13

5

4

3

9

7

2

14

21

6

11

23

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

10 0.66

11 0.66

19 0.36

2 -0.65

20 0.36

21 0.5

22 0.5

3 -0.57

4 -0.57

5 -0.99

7 0.06

8 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 9 hydrophobe

3 1 3 10 anion

3 2 4 11 anion

11

2

2

0

0

0

0

0

1

1