5916040

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

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

3

-1

1

1

2

3

4

5

5

6

6

6

7

7

8

8

8

9

9

9

11

13

13

14

14

7

11

10

12

12

14

22

7

9

10

8

15

10

16

17

11

12

18

13

14

19

20

21

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

11

1

9

13

14

19

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

0.3471

-3.1564

0.332

0.1178

4.1308

-1.4649

-1.0018

-2.1831

-0.3509

-2.4521

0.7227

0.0744

1.9204

2.9642

-1.063

-1.9135

-2.9825

-0.5686

2.1731

2.6602

3.2248

3.9066

-1.3343

-0.3844

1.9426

3.018

-0.7188

0.1193

-0.9786

-1.8068

0.7302

-0.6034

-0.3087

2.0216

-0.3317

-1.3647

-0.7381

-2.7218

-2.0055

0.8256

0.4512

-2.1254

-1.874

-0.3137

-0.7004

1.3297

-1.4418

0.5663

0.0275

-0.2375

-1.0885

-0.5513

0.4446

0.3702

0.1885

-0.2087

0.7841

0.5173

-2.1557

-0.0183

-1.2693

1.5136

1.495

-0.2073

1.4501

-0.828

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005A458800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.1873

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12119455 92 12823016365778446730

12423570 1 16181368946654736367

13024252 1 16081939109221850778

13380536 53 18059584541969832526

16945 1 18130787815409622787

17841504 4 18191593149494100611

17844478 74 18341049610491610458

207724 885 18340766030733082819

20871998 184 18269554927467314556

21061003 4 18333730238588961883

21524375 3 17115485365402422400

22112679 90 18201167657777381669

23552423 10 17836357520959325103

2748010 2 18268403846283500332

305870 269 17907578386717340521

528862 383 18046340009532229001

6992083 37 18202282528356225859

7364860 26 17981319307128866352

81228 2 18119234082900754576

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.31

2.37

1.07

2.76

2.02

-0.08

-2.9

1.13

0.15

-0.29

-0.36

0.08

-0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

537.302

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

141.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.33

10 0.58

11 -0.06

12 0.91

13 -0.29

14 0.42

19 0.15

2 -0.57

22 0.4

3 -0.9

4 -0.9

5 -0.68

6 -0.59

7 0.48

8 0.05

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 donor

3 3 4 12 anion

7 1 6 7 8 9 10 11 rings

14

0

0

0

1

1

0

0

1

1