444972

1

2

3

4

5

6

7

8

9

10

11

12

8

8

8

8

6

6

6

6

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

7

11

8

12

7

8

6

7

9

8

10

1

1

1

1

2

2

2

1

1

1

1

5

7

9

6

10

8

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

1.8166

-2.7358

1.8573

-0.7986

0.5582

-0.7761

1.4679

-1.3895

1.029

-1.4105

2.4203

-3.1938

-0.3326

-0.0859

-0.4747

-1.2906

1.2264

1.1186

0.0629

-0.2241

2.2034

1.9971

-1.1057

-0.9532

1.1897

0.0215

-1.0807

0.0077

-0.0555

-0.0301

-0.0541

0.0014

-0.0772

-0.0315

1.1745

0.0425

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006CA2C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

21.6059

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.562

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

15310529 11 16732984227878607141

16714656 1 18337966609556250829

18185500 45 18113610196867496930

21040471 1 17761491387503154469

23552423 10 17970918751769438766

23552449 11 18339912835437475969

24536 1 18131070480071097445

29004967 10 17489586761958692512

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

141.16

2.84

1.18

0.84

0.84

0.17

-0.04

-0.5

-0.02

0.1

0.02

-0.49

-0.1

0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

275.497

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

84.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

5

4

2

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

12

1 -0.65

10 0.15

11 0.5

12 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.14

6 -0.14

7 0.71

8 0.71

9 0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

3 1 3 7 anion

3 2 4 8 anion

8

0

0

0

1

1

0

0

1

1