121531

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

9

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

6

6

6

7

8

8

9

9

10

10

11

7

3

19

20

4

6

12

5

13

14

7

8

15

16

17

9

10

18

11

21

11

22

23

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

1

1

1

2

1

1

3

2

4

6

12

3

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

0.5362

-3.6452

-2.2948

-1.2583

0.166

-2.2088

0.9927

0.6393

2.3141

1.9607

2.7981

-2.1535

-1.3838

-1.4563

-1.2468

-2.3284

-2.9886

0.0034

-3.7416

-4.3304

2.9659

2.3384

3.8271

-2.2663

0.206

0.4765

-0.1895

0.0636

-0.0271

-1.0072

1.3686

-0.7691

1.6066

0.5379

1.5635

0.1809

-1.2685

0.2292

-1.1152

0.4271

2.2109

0.5839

0.6931

-1.6014

2.624

0.7232

-0.1539

-0.4031

0.0991

-0.8257

-0.418

1.54

-0.1019

-0.3626

0.276

0.0154

0.3347

0.1035

-1.8526

-0.8751

1.9952

1.592

2.1622

-0.6189

-1.3448

0.1731

0.5248

0.0586

0.6285

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001DABB00000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.8466

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

10219947 1 18408885126875442884

10857977 72 17313388958487347545

11471102 22 18333739017443956312

12423570 1 10955942259316495340

13839132 238 14835857114191683529

14325111 11 18339076098472306597

15775835 57 18060138773192487825

16945 1 18411986840629603956

20201158 50 18114462271271481123

20653085 51 16342319019288384128

20871998 22 17910957941948240430

21040471 1 18266737081361226988

29004967 10 18260270711411974640

5084963 1 18059851774739887944

528886 8 18411409640001087784

63268167 104 18343862225338132984

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.12

4.48

1.55

0.95

2.45

0.38

0.27

-0.72

0.58

-0.93

-0.1

0.56

0

0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

436.287

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

3

9

18

13

8

6

14

11

15

1

10

16

2

17

12

5

19

4

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.19

10 -0.15

11 -0.15

18 0.15

19 0.36

2 -0.99

20 0.36

21 0.15

22 0.15

23 0.15

3 0.27

4 0.14

5 -0.14

7 0.19

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 2 cation

1 2 donor

6 5 7 8 9 10 11 rings

11

1

0

1

0

0

0

0

1

1