21721724

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

17

17

17

17

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

5

5

6

6

6

7

7

8

8

9

9

10

10

10

11

11

11

12

12

13

7

8

13

14

6

7

10

15

8

11

16

9

13

9

14

17

18

12

19

20

12

21

22

23

24

14

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

5

6

7

10

15

1

1

6

5

11

8

16

2

1

7

1

9

5

13

2

1

8

2

6

9

14

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

22

23

24

-2.7254

2.7254

-1.7139

1.7138

-0.7808

0.781

-1.1199

1.12

0

-1.211

1.2109

-0.0001

-0.6688

0.6688

-1.1496

1.1498

0

0

-2.1009

-1.4485

1.4489

2.1007

-0.0001

-0.0004

-0.8142

-0.8142

-1.5035

-1.5033

1.1201

1.1202

-0.398

-0.3979

-0.9655

2.0175

2.0173

2.1313

-1.0049

-1.0048

1.5374

1.5376

-2.0625

-0.5501

1.6547

3.0143

3.0141

1.6543

3.0766

1.3293

-1.2456

-1.2456

1.8451

1.8451

-0.7666

-0.7665

-0.6943

-0.6943

-1.5915

0.3911

0.3914

1.3115

0.6101

0.6101

-1.7134

-1.7133

-1.6618

-2.6074

0.9135

-0.0009

-0.0004

0.9142

1.8635

2.0556

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

014B727C00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

60.5079

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.344

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17682708149725954420

11129358 1 14666381088898840849

12326174 3 18124301959499716686

12423570 1 15534769063203976149

12491281 212 17339022745170968980

13024252 1 17898884312153158246

137420 1 9547066670986949750

144361 1 18273496771005210305

14617773 55 18045773499014307803

14761567 1 18040154019607199711

14817 1 11604268216591921104

15557651 10 17184779302413916373

16945 1 17894348877864179662

18721546 61 18127142870207840359

21922407 69 16675587225485592064

22112679 90 18121207688939509063

23419403 2 18046930417185323300

2748010 2 17118036768996528516

54276843 12 17039514587742373318

68250623 7 17473777030323775935

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

295.59

2.73

2.36

1.9

0

1.17

-0.34

-1.13

0.72

0

-1.1

0

-0.72

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

615.578

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

168.2

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.29

2 -0.29

3 -0.14

4 -0.14

7 0.43

8 0.43

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

5 5 6 10 11 12 rings

7 5 6 7 8 9 13 14 rings

14

4

4

0

0

0

0

0

1

1