6994496

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

-1

4

1

1

1

2

3

4

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

9

5

6

12

13

8

11

7

9

14

15

16

10

17

18

19

20

21

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

4

8

11

1

1

6

4

9

7

14

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

-0.4232

2.8608

1.5794

-0.5127

-1.1783

0.8998

0.8449

-2.6741

1.8772

-3.2739

-0.9298

-0.5448

-1.0169

1.2291

0.4981

1.7823

-3.1645

-2.9105

-3.0301

-2.925

-4.3647

1.7962

0.1087

-1.7866

-0.4238

0.1655

0.0614

1.5558

0.2462

-0.6028

-1.1206

-0.4746

-1.4524

-0.1407

-0.1513

2.0739

2.032

0.6617

0.9159

-1.8349

-1.5281

-1.0438

-0.6727

-0.4355

-0.4137

0.7495

-0.4535

0.8609

0.6014

-0.218

-0.0896

0.0712

-1.3065

0.7253

1.6014

1.8842

1.5029

0.3042

-1.1071

0.6188

-0.7219

1.0249

0.1292

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006ABA4000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.0682

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.574

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18335702706693485110

14128692 85 18340772640803523037

14390081 3 8718836392308249943

161256 15 18409720790041012773

16945 1 18272642467729321425

20201158 50 18409165510893725467

20711978 78 18200013157847150573

21061003 4 17703492312715545082

21293036 1 17603587469169222567

23402539 116 17968086517485603142

23552423 10 17972036946467899266

29004967 10 18201430359499442784

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.04

1.7

0.87

2

0.33

-0.07

-1.6

0.39

-0.19

0.21

-0.12

0.1

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.418

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

9

8

6

2

4

3

7

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

12 0.45

13 0.45

2 -0.9

3 -0.9

4 -0.91

5 0.73

6 0.4

7 0.23

9 0.91

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

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1