134340

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

7

7

7

8

8

9

9

9

10

8

9

11

18

11

12

19

12

7

10

8

11

13

14

15

10

16

17

12

1

1

1

1

2

1

1

2

1

2

1

1

1

1

1

1

1

1

1

7

6

8

11

13

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

0.1015

-3.5198

-2.1933

2.7423

2.9631

0.0178

-1.2

-1.2887

1.2061

1.1111

-2.3245

2.3845

-1.264

-1.2874

-2.2154

0.9344

2.2302

-4.2715

3.58

-2.5662

0.1667

1.8823

0.4427

1.2897

0.5775

-0.1798

-1.421

-1.501

-0.0835

0.7507

0.642

-0.4081

-1.1496

-1.974

-1.5417

-1.8709

0.7612

0.9001

0.2456

-0.2869

0.4152

1.2976

-0.8152

-0.0637

-0.3534

0.5221

-0.7171

-0.2368

-0.0271

0.0199

-1.4252

1.5844

0.3362

-1.7763

-0.6142

-0.0775

1.5241

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00020CC400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.9955

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.72

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 18335984276059613343

12932764 1 17417807323104111237

13380535 76 18410573993783973606

13839132 238 18410867559214669206

14325111 11 18410294683707897125

14390081 3 18131067117206799689

16945 1 18269836569900432911

20645477 70 18198901410463982775

20653085 51 16702031888930123449

20871998 184 18123482836317221839

21028194 46 18343580737550250016

21040471 1 18411420635154392774

21524375 3 18412539907773710382

230 275 18339077090525238914

23235685 24 18410008857655002573

23402539 116 18340471370312034839

23552423 10 18194967335936427447

2748010 2 18337404780705825543

305870 269 18265044734964957034

3071541 236 18189324843868122931

369184 2 16733255841568272981

5084963 1 18271529671746534925

57177213 63 18337959995348981789

7364860 26 17984417443070288095

81228 2 17908138029319168586

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

222.35

4.36

2.16

0.85

0.53

1.22

0.1

-2.49

0.04

0.08

0.14

-0.41

0.01

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.389

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

131.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

6

8

3

5

2

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.46

10 0.39

11 0.66

12 0.72

18 0.5

19 0.5

2 -0.65

3 -0.57

4 -0.65

5 -0.57

6 -0.7

7 0.31

8 0.23

9 0.29

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 acceptor

3 2 3 11 anion

3 4 5 12 anion

6 1 6 7 8 9 10 rings

12

1

0

1

0

0

0

0

1

1