15320

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

7

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

5

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

11

3

10

11

22

11

23

24

6

7

12

13

8

14

15

9

16

17

10

18

19

10

20

21

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

24

-3.0262

-0.5806

-1.5025

-3.5445

3.1997

2.7891

1.9823

1.7899

0.9666

0.6363

-2.7102

3.7469

3.8834

3.6772

2.3443

1.5081

2.3096

2.2594

1.4272

0.1415

1.3988

-1.3721

-4.4661

-3.2622

1.0153

0.7972

-0.1894

-1.0949

-0.5567

0.908

-1.4833

1.3366

-1.1002

0.3665

0.001

-0.6824

-0.8379

1.5479

1.0465

-1.4389

-2.5177

1.3314

2.35

-1.8028

-1.2523

-0.9746

-1.1046

-1.9228

0.8001

-0.4399

-0.4709

0.0571

0.4308

0.5943

0.4452

-0.4739

-0.6252

-0.4976

0.18

-0.5115

1.2397

0.5467

1.5878

1.4337

0.2904

-1.4638

-0.274

-0.5227

-1.6216

-1.0967

0.4812

-0.4567

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00003BD800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

22.534

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.429

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18114178661733058036

12251169 10 18412261744158730107

12932764 1 18187370887267070741

14144814 61 18412545405410853537

14325111 11 18412544335779458477

15501101 241 18260265235560832972

15775835 57 18059572541978803048

20201158 50 18040152911553012979

20279233 1 17167857578123590611

20281407 28 17676768686549321615

20645477 70 18334007285876669359

20653085 51 10231756712568219367

20711985 344 16154535468431958317

20871998 22 18123750855662515078

21501925 9 18335698368871584879

2748010 2 17977646642461623398

3248919 1 17988925535596972949

581208 293 18187641448679173482

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.56

5.73

1.45

0.82

3.87

0.12

0.01

0.45

1.49

-0.53

0.03

-0.09

-0.05

-0.25

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

405.439

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

121.4

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

11

1 -0.57

10 0.33

11 0.69

2 -0.51

22 0.37

23 0.37

24 0.37

3 -0.37

4 -0.8

8 0.06

9 0.06

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 donor

6 5 6 7 8 9 10 rings

11

0

0

0

0

0

0

0

1

3