1550569

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

7

7

6

6

6

6

6

1

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

17

11

20

10

11

12

8

12

16

12

18

19

9

10

13

11

14

15

1

1

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

8

6

10

9

13

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

1.9064

-3.3981

0.7576

-2.2335

2.0263

0.517

1.7744

0.0281

-1.4144

0.9159

-2.361

1.4814

0.0818

-1.4429

-1.7934

0.2068

2.4645

1.3131

2.4616

-4.0154

-1.5375

0.274

-2.8494

1.1302

1.3379

0.6038

2.4947

-0.5576

-0.8721

-1.7673

0.2826

1.4607

-0.339

-1.115

-1.7421

0.7565

-2.3317

2.5807

3.2023

1.0201

0.8879

0.783

-0.5593

-0.9676

-1.1559

0.4546

0.811

-0.2488

0.1577

-0.0072

-0.0952

-0.0602

-1.3225

1.2278

-0.3901

1.4097

1.0292

1.7104

0.5741

0.6266

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0017A8E900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.6434

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.842

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18411138064829035990

12716758 59 17909273820962688840

14648413 74 18262514776264048197

15490181 7 18122624113482763186

15775835 57 18266184005078865021

16945 1 18269265785974123439

20653091 64 18189060797852375099

20711985 344 17256537838200712124

21028194 46 18262516021551356537

21040471 1 18121780796743851356

21501502 16 18408887360601614115

21524375 3 18192711361119085882

23402539 116 17262984257409722270

2748010 2 18265337389730963631

305870 269 18338223977045358168

528862 383 18334855017398479370

7364860 26 18341615884422560655

81228 2 17257090896496421146

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

207.65

3.63

2.65

0.91

2.75

0.94

-0.06

-1.7

0.35

-1.96

-0.03

-0.12

-0.18

0.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

405.404

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

13

16

25

7

5

27

14

15

3

23

20

22

12

26

9

10

24

18

19

4

2

17

6

11

21

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.65

10 0.66

11 0.66

12 0.69

16 0.37

17 0.5

18 0.37

19 0.37

2 -0.65

20 0.5

3 -0.57

4 -0.57

5 -0.57

6 -0.73

7 -0.8

8 0.36

9 0.06

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

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 acceptor

1 6 donor

1 7 donor

3 1 3 10 anion

3 2 4 11 anion

12

1

1

0

0

0

0

0

1

3