596364

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

7

7

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

5

5

5

6

6

6

8

8

9

11

11

11

10

7

9

13

7

12

15

10

12

12

19

20

7

8

10

9

11

14

16

17

18

2

1

1

1

1

1

1

1

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

18

19

20

0.1625

0.9833

-1.3142

-1.6722

-3.465

0.5614

0.0079

1.9639

2.1979

-0.3

2.9987

-2.1242

0.8495

3.1172

-1.7256

2.9038

4.0069

2.9027

-3.7992

-4.1615

-2.5037

2.0003

1.2697

-1.0993

0.4298

-0.1959

1.0569

-0.0135

1.3514

-1.3688

-1.0662

0.1393

3.0026

1.9206

2.1976

-1.6997

-0.6392

-1.6996

1.3873

-0.3074

-0.0015

-0.0008

-0.0005

0.0003

0.0009

0.0001

-0.0002

0.0004

0

0.0001

0.0012

0.0001

-0.0013

-0.0001

-0.0006

-0.8867

0.0018

0.889

0.0007

0.0015

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009198C00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

27.2105

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.851

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11471102 20 18410288082612286045

12423570 1 17247257504722279740

13380535 21 18192445279521571788

13380535 76 18268423719249919372

14325111 11 18410856598595370465

16945 1 18338517439106661927

193761 8 18050287273603545990

20645476 183 17823437026841036110

21040471 1 18266741474706634212

21501502 16 18194960962088941590

2334 1 18266741479070127815

23402655 69 18123169223002510773

23463225 33 18263361387279792922

23552423 10 18117841216543035292

23559900 14 18270132343994884620

241688 4 17474110899479663722

2748010 2 18337955708971471055

5084963 1 18202281389999676641

528886 8 18411132537058374515

63268167 104 18412548733857696257

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

221.16

3.9

2.05

0.58

1.09

0.46

0

-0.16

0

-0.52

0

-0.04

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

486.623

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.57

10 0.87

11 0.18

12 0.55

13 0.27

14 0.15

15 0.4

19 0.4

2 0.03

20 0.4

3 -0.53

4 -0.66

5 -0.85

6 -0.09

7 -0.07

8 -0.18

9 -0.3

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 cation

1 2 donor

1 3 donor

1 4 donor

1 5 donor

5 2 6 7 8 9 rings

6 3 4 6 7 10 12 rings

12

0

0

0

0

0

0

0

1

17