7424

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

6

6

7

7

8

9

10

8

15

9

16

11

17

11

6

7

11

9

12

8

13

10

10

14

1

1

1

1

1

1

2

2

1

1

1

1

2

1

1

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

1.9508

2.0835

-2.7642

-2.8965

-0.7551

-0.0244

-0.0915

1.3029

1.37

2.0336

-2.209

-0.5283

-0.6335

3.1201

1.293

3.0324

-3.7445

2.4191

-2.3524

1.1584

-1.1106

-0.0438

-1.232

1.1832

1.2219

-1.1931

0.0338

-0.0844

-2.1955

2.1253

0.0713

3.1355

-2.1387

1.1203

0.0008

0.0002

0.0006

0.0003

-0.0005

0

-0.0008

-0.0006

0.0002

-0.0001

-0.0002

0.0002

-0.0008

0.0003

0.0007

0.0003

0.0013

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001D0000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.5845

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.503

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18338799047485880292

12897270 3 18337953514517443925

13380535 76 18192145125631922634

14128692 85 18340492149232067254

14325111 11 18266458883170425313

14648413 74 18408604734330828177

16945 1 18410574010952955398

17990270 104 18410009914264599035

19973954 147 18410293601471155457

20645477 70 18411412934816562711

20653091 64 18411703162181696450

20871998 22 18126571106934626694

21040471 1 18050286174192378852

23552423 10 18409732867546610215

241688 4 17978230457065416874

2748010 2 18123462787583489766

29004967 10 18409449154707426074

5084963 1 18201725105898769769

63268167 104 18338804411689127385

7364860 26 18342739624150601512

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

202.9

3.67

2.19

0.58

2.29

0.08

0

-0.13

0

-1.45

0

-0.02

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

430.767

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

113.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.53

10 -0.15

11 0.63

12 0.15

13 0.15

14 0.15

15 0.45

16 0.45

17 0.5

2 -0.53

3 -0.65

4 -0.57

5 0.09

6 -0.15

7 -0.15

8 0.08

9 0.08

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 donor

1 2 donor

1 3 acceptor

1 4 acceptor

3 3 4 11 anion

6 5 6 7 8 9 10 rings

11

0

0

0

0

0

0

0

1

5