5898

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

7

7

8

9

9

10

10

11

11

11

12

5

22

12

13

6

8

11

6

7

14

15

16

8

9

10

12

17

13

18

19

20

21

13

1

1

2

2

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

5

1

6

7

14

3

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

2.0855

-3.15

-2.9706

1.8115

1.7507

2.6589

0.3615

0.4748

-0.794

-0.6025

2.3626

-2.0442

-1.944

1.8662

3.5675

2.9346

-0.8488

-0.5395

2.1852

3.4429

1.9116

2.9981

-1.9958

-1.1927

1.439

0.9869

-1.3643

-0.1366

-0.7916

0.6446

-1.4544

1.4225

2.3235

-0.6813

0.8003

-2.0874

-0.1843

-0.0231

-2.525

2.4952

2.8172

2.3016

2.9279

-2.3223

0.9714

-0.2158

0.3102

-0.0509

-0.2602

-0.4481

-0.1754

0.0031

-0.267

0.1656

-0.04

-0.1294

0.1364

-1.0737

0.1615

-1.5031

-0.4168

0.3006

-1.0008

0.1386

0.7538

0.8927

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000170A00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

30.7214

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.616

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12202030 40 16154005559556274803

12696612 119 18410292476089302222

12932764 1 18114750330332868693

13380535 76 18123470746448188924

14325111 11 18412830213171721437

15775835 57 18335713693035361300

16945 1 18196656181306538749

17990270 104 18342743970515411814

193761 8 18411701010345019597

19973954 147 18412830178848640005

20645477 70 18341328981113954263

20653091 64 18408317774707228370

21501502 16 18411981356014415181

21524375 3 18124314067535010404

2334 1 18412544340322371589

23463225 33 18337954493564304439

23552423 10 18408044030386631877

23559900 14 18271821120845596092

2748010 2 18412265042830757173

353137 74 18267864067578329725

5084963 1 18060704987152099530

528886 8 18341049610090456337

57177213 63 18262523726759647916

63268167 104 18336552594690246120

7364860 26 18343584045023117092

8030462 33 18334862739871029527

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

244.94

4.29

2.24

0.69

1.34

0.32

-0.04

0.41

0.05

-0.82

-0.22

-0.16

-0.14

-0.4

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

527.615

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

137.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 -0.14

11 0.37

12 0.56

13 0.56

17 0.15

18 0.15

2 -0.57

22 0.4

3 -0.57

4 -0.84

5 0.42

6 0.37

7 -0.14

8 0.1

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 4 cation

5 4 5 6 7 8 rings

6 7 8 9 10 12 13 rings

13

1

0

1

0

0

0

0

1

1