16760131

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

15

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

5

5

5

6

6

6

6

7

7

7

8

8

9

9

10

10

10

2

3

4

9

23

24

8

21

22

7

8

11

12

9

13

14

10

15

16

17

18

19

20

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

5

6

10

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

23

24

-2.47

-2.5585

-3.5425

-2.5833

3.1347

1.6315

0.315

2.8708

-0.8948

4.0971

1.6155

1.6948

0.22

0.3099

2.698

-0.8135

-0.9214

4.3216

3.9352

4.9814

3.9525

2.3564

-3.3265

-4.499

-0.1213

0.4955

0.7349

-1.6018

-1.3934

0.5552

-0.0126

-0.0307

0.5295

0.8448

1.6437

0.3869

0.2263

-1.1056

-0.058

0.2823

1.6222

0.9153

1.8598

0.4413

-1.7669

-2.0018

0.2693

0.5547

-0.0099

-1.4943

0.832

0.0947

0.1469

0.3806

-0.1617

-0.3173

0.5894

-0.0604

0.2382

1.4637

-1.2274

-0.0862

-1.4

1.6538

0.5104

1.0098

-0.4389

-0.5663

-0.3333

-0.1016

-2.0609

0.7108

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00FFBD4300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

-30.0146

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.482

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 18202568375556682024

12932764 1 17821721741108639057

14325111 11 18412829092343194458

14390081 3 16008463231183833556

14577589 140 17132119039373918717

18186145 218 18335704927455347062

190213 19 18131353024906075996

20281407 28 15841552963877664640

20645477 56 18040147405663564845

20645477 70 18338795611570552958

22169311 21 18336255799818430602

22485316 2 18410573993878594338

3248919 1 18272927211329053674

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

187.06

7.36

1.16

0.89

2.32

0.43

0.22

-0.27

0.1

0.05

-0.11

-0.61

-0.14

-0.09

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

325.52

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

22

12

18

2

10

9

19

3

21

20

6

15

23

14

8

4

7

16

13

5

17

11

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 1.24

2 -0.77

21 0.36

22 0.36

23 0.5

24 0.5

3 -0.77

4 -0.7

5 -0.99

8 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

4 1 2 3 4 anion

10

1

1

0

0

0

0

0

1

1