10355

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

8

9

9

9

10

21

10

4

5

9

6

11

12

7

13

14

8

15

16

8

10

17

18

19

20

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

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

2.2255

2.9208

-1.7487

-2.0997

-0.4039

-1.1293

0.6277

0.3056

-2.7438

2.0459

-2.0853

-3.1149

-0.1066

-0.4258

-1.2448

-1.3836

1.064

-2.4921

-3.7302

-2.8245

3.1665

-1.4226

0.4553

-0.4721

0.7191

-0.9589

1.8708

0.1323

1.4324

-1.528

-0.2284

0.4937

1.0543

-1.7139

-1.4448

2.6454

2.327

2.2096

-2.4001

-1.1849

-1.8515

-1.6998

0.5801

-0.5244

-0.3797

0.4047

-0.0172

0.1006

0.0122

0.0501

-0.2032

-0.0231

1.4799

0.1591

-0.7559

0.9677

0.8672

-0.8639

0.0501

-0.8168

-0.5344

0.8408

0.5762

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000287300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.1628

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.426

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18271794761417723840

12897270 3 18410293639967443292

12932764 1 18335146341035912504

14128692 85 18269842080390914029

161256 15 18198900503434832393

16945 1 18269837514803806977

18185500 45 18409448106729994497

193761 8 14447688436756305814

20871998 184 18131351903719216999

21040471 1 17981325586286923448

23552423 10 18333734636645846956

241688 4 18411133671267636809

2748010 2 18268701874138042365

29004967 10 18335139842528659378

369184 2 18334857164882094864

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

189.08

3.84

1.8

0.67

0.82

0.3

0.01

-1.28

-0.2

-0.71

0.09

0.04

-0.02

-0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

378.394

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

112

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

4

9

5

3

7

6

2

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.65

10 0.71

17 0.15

2 -0.57

21 0.5

3 -0.81

4 0.27

5 0.41

6 0.14

7 -0.12

8 -0.29

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

1 3 cation

3 1 2 10 anion

6 3 4 5 6 7 8 rings

10

0

0

0

0

0

0

0

1

1