41285

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

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

8

8

8

10

10

10

11

11

11

3

9

9

4

5

12

6

8

13

7

14

15

9

16

17

10

18

19

20

21

22

11

23

24

25

26

27

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

1

4

5

12

1

1

4

3

6

8

13

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

25

26

27

0.7301

2.2807

0.3729

1.6603

-0.8236

2.2975

-2.0603

1.5094

1.8096

-3.2668

-4.5098

0.1057

2.3014

-0.5993

-1.0572

3.3885

1.9448

-1.8641

-2.2921

0.9672

0.9764

2.494

-3.0515

-3.4661

-4.7716

-4.356

-5.3599

-0.9614

-2.2565

0.4327

1.1394

0.6313

0.1509

-0.0926

2.5365

-1.1626

0.1364

-0.554

0.7103

1.2011

0.2568

1.6984

0.2039

0.2703

-1.1689

0.2653

2.5334

3.1888

2.9778

-0.2418

1.2104

-0.173

-1.6351

-0.3779

0.7226

-0.3638

0.7324

0.3298

-0.1892

-0.6288

0.3393

-0.2454

-0.094

-0.5707

-0.0322

1.7588

1.221

-1.1954

-0.2763

-0.5885

-1.6574

0.4154

1.35

-1.1963

0.4538

-0.4334

-1.5769

-0.6633

0.9601

0.044

-0.6987

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000A14500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.3444

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18267019634237747756

12897270 3 18335422404274676437

12932764 1 17418085564334483777

15477762 27 18412262826485298479

16945 1 18339092561234913488

170605 34 18115582793879528993

18186145 218 17822285756994593477

20201158 50 18408041818594661971

20645477 70 18411410714276025799

20671657 53 18340210665554671743

20708731 107 18410296925496222420

20820808 20 18198343063935138016

20871998 22 18198622129667070046

21499 59 18122057877848140829

21524375 3 17756700098224074144

23402655 69 18411133641508742781

3060560 45 18338519762953300324

522135 26 18413388735662310791

581208 293 18339917233747484137

7364860 26 18342173396968607704

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

5.75

1.96

0.8

8.67

0.16

-0.02

-1.03

0.86

-2.24

0.2

-0.05

0.01

0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

417.815

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

11

4

10

2

9

12

5

8

7

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

5

1 -0.43

2 -0.57

3 0.28

6 0.06

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 11 hydrophobe

1 2 acceptor

5 1 3 4 6 9 rings

11

2

2

0

0

0

0

0

1

2