703530

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

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

21

9

5

6

15

8

11

7

9

12

13

14

10

16

17

18

19

20

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

8

4

11

2

1

6

4

7

9

12

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

-0.4696

3.0351

1.3311

-0.4492

-1.1333

0.918

0.8786

-2.6398

1.7487

-3.2196

-0.9211

1.3488

1.8091

0.6268

-0.9275

-2.8969

-3.1278

-2.8556

-2.974

-4.3108

3.5951

1.7648

-0.2304

-1.6162

-0.3253

0.1327

0.2113

1.668

0.2052

-0.6566

-1.1536

-0.5511

0.1234

2.0199

2.3212

0.0741

0.9151

0.5636

-1.5182

-1.8968

-1.0886

-0.7847

0.8219

0.0957

0.7051

-0.8438

0.3747

-0.8237

-0.3822

0.1634

0.0741

-0.1852

1.2036

-1.8284

0.071

-1.2239

-1.6525

-0.6335

1.0788

-1.1507

0.5803

-0.2501

0.6799

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000ABC2A00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

9.2236

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17704072906151959999

10857977 72 17704067391566926155

12423570 1 16015823580989755512

12932764 1 18336557109281045029

14128692 85 18410296929880749949

16945 1 18186809088180307173

18185500 45 18337115570355357955

20201158 50 18113899368526088715

20645477 70 18269273637897475655

20653091 64 18341056323346100553

21028194 46 8574423240575378407

23552333 60 18270973447886154505

23552423 10 18335707190887502109

29004967 10 17822016376039191808

528862 383 18191576665262029216

75552 356 18271528589604712961

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

3.95

1.69

0.89

1.66

0.52

0.02

-1.7

-0.07

-0.12

-0.31

-0.09

0.06

-0.41

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

366.36

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

2

10

12

6

4

7

8

9

11

5

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

15 0.36

2 -0.65

21 0.5

3 -0.57

4 -0.9

5 0.5

6 0.33

7 0.23

9 0.66

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