5362588

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

4

5

6

6

6

7

7

8

8

9

9

9

5

3

4

5

10

6

11

12

13

14

15

7

16

17

18

8

19

9

20

21

22

23

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

3

4

5

10

3

1

7

5

19

8

20

9

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

21

22

23

0.0756

1.2147

2.4876

1.3768

-0.0062

2.4015

-1.3167

-2.4461

-3.7872

1.0424

2.69

3.3464

0.4825

2.229

1.5377

3.3512

2.1994

1.6176

-1.321

-2.4274

-3.736

-4.46

-4.22

-0.5509

0.5932

-0.2099

2.0475

0.0101

-1.6505

0.1884

-0.2871

-0.1409

0.5623

-0.2116

0.2713

2.633

2.5145

2.1212

-2.164

-1.6877

-2.2111

0.7141

-0.8121

0.3955

0.409

-1.1283

-1.4027

0.3966

0.0878

-0.0422

-0.3119

0.5756

0.3786

-0.1615

0.4797

1.4797

-0.9902

0.5715

0.1973

0.4625

-1.1236

0.3935

1.6508

0.0585

1.327

-1.1126

1.4325

-0.1855

0.6672

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0051D39C00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.964

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18131351886359927967

12932764 1 18335702771350116127

14325111 11 18341050821767047523

14390081 3 13686302357418334339

20653091 64 18411989056817034664

20871998 22 18198062474212164006

21040471 1 16845294998401830381

21293036 1 13912614848268555515

23552423 10 18267860768958946551

23552449 11 18410295808799366063

29004967 10 18334286553155261104

5084963 1 18201998837133893793

528862 383 18338228362391239336

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

179.35

4.9

1.49

0.88

4.28

0.43

0.19

-1.2

-1.03

-1.46

-0.15

0.02

-0.12

-0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

329.892

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

114

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

8

19

24

7

6

18

15

21

16

4

2

17

10

5

26

13

3

11

12

14

25

22

20

23

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.57

19 0.15

2 0.06

20 0.15

5 0.49

7 -0.14

8 -0.29

9 0.14

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

4

1 1 acceptor

1 4 hydrophobe

1 6 hydrophobe

1 9 hydrophobe

9

1

0

1

1

1

0

0

1

5