64335548

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

17

17

9

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

2

3

4

5

5

5

6

7

7

8

9

9

10

10

12

12

6

12

11

8

6

7

8

9

10

13

12

11

14

11

15

16

17

1

1

1

2

2

1

1

1

2

1

1

2

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

0.3501

4.1274

-3.8809

2.2031

0.2205

-0.4712

-0.4734

1.6678

-1.8568

-1.8588

-2.5506

2.5226

0.0495

-2.411

-2.3994

2.0394

2.6516

2.5222

-0.3302

-0.2428

0.4692

-0.1718

1.0096

-1.3771

-0.1962

0.9855

-1.4012

-0.2198

-1.0476

-2.3062

1.8969

-2.3392

-1.128

-2.0428

0.2114

0.822

0.276

-1.2792

-0.1981

0.0698

-0.3062

-0.3717

0.2297

-0.1461

0.1218

0.5707

-0.5186

0.4389

-0.2307

1.5481

0.1372

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03D5AEBC00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.3776

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10130415 120 18333733524201831587

10857977 72 18272929414425717544

11132069 177 18343584014499481547

12251169 10 18271801337334407386

15076042 46 18050275977987465210

16945 1 18343029895315357967

17804303 29 18054511301352570606

193761 8 17836364122382042167

20388701 513 18340483349018189960

20510252 161 18200873950823638968

20645464 45 17489585662489412082

20871998 184 18200306624319518382

21501502 16 18054225702900683557

2297311 6 18271531906042190910

232386 152 18409449219469604134

23402539 116 18129929118450768655

23463225 33 18335985276755266542

23552423 10 17976262657621882269

23559900 14 18199466568141467510

2748010 2 17981902847524770103

369184 2 18272362045046043530

53812654 25 18411981373057063046

81228 2 18198078983581153424

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

237.55

5.36

1.85

0.84

2.13

1.09

-0.1

-1.44

1.34

-0.25

0.07

0.48

0.02

-0.28

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

477.227

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

141.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

6

5

8

2

7

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.18

10 -0.15

11 0.19

12 0.35

13 0.15

14 0.15

15 0.15

2 -0.29

3 -0.19

4 -0.57

5 0.09

6 0.18

7 -0.15

8 0.42

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

1 4 acceptor

6 5 6 7 9 10 11 rings

12

0

0

0

0

0

0

0

1

2