4843

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

7

7

6

6

6

6

6

6

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

7

9

9

9

8

10

5

8

9

10

19

20

6

11

12

7

13

14

8

15

16

10

17

18

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

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

-0.9783

1.7567

-0.3184

3.2603

-0.852

-2.3354

-2.3972

-1.1692

1.0192

2.0142

-0.3953

-0.6465

-2.8245

-2.8317

-2.3132

-3.3067

1.2299

1.0836

4.0307

3.4587

-2.0049

-0.5514

0.2542

0.4805

1.5146

1.2329

-0.2503

-0.817

0.1496

-0.0082

1.7551

2.3109

1.8658

1.4028

-0.4139

-0.7198

1.033

-0.7458

0.4279

0.908

0.3757

-1.2306

0.4253

0.1697

-0.0342

-0.1653

-0.5105

0.163

0.9667

-0.1598

-0.9997

0.6866

-0.9108

0.7986

-1.5894

-0.1282

1.5771

1.594

-0.4885

1.0685

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000012EB00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.9798

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18410013212989230562

12897270 3 18342741836122231476

15775835 57 17822569408802603828

16714656 1 18408040706377428281

18534176 82 18411422851320516310

19837323 101 18336837381271475345

20201158 50 17989204832840661182

20871998 184 18270966872238665239

21040471 1 18336256834831559657

21293036 1 18335409188960902837

23235685 24 18410286982763035045

23402539 116 18339625798361916709

23552423 10 18046054969980965915

29004967 10 16702297949269085136

369184 2 18409448076675837968

5084963 1 18271804558317376969

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

184.09

3.86

1.45

0.87

1.94

0.28

0.07

-0.66

0.55

-0.82

-0.1

0.25

0.07

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

368.22

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

110

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

5

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.57

10 0.57

19 0.37

2 -0.57

20 0.37

3 -0.66

4 -0.8

5 0.3

7 0.06

8 0.57

9 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 2 acceptor

1 4 donor

5 3 5 6 7 8 rings

10

0

0

0

0

0

0

0

1

4