6409633

1

2

3

4

5

6

7

8

9

10

11

12

13

14

8

8

7

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

6

7

7

7

5

3

14

4

5

6

7

8

9

10

11

12

13

2

1

1

2

1

1

1

1

1

1

1

1

1

3

-1

2

4

6

5

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

-1.6717

2.4493

1.1059

0.3382

-1.1409

0.772

-1.8528

-0.0824

1.511

1.2118

-1.745

-2.9162

-1.4409

2.8933

0.0069

-0.4822

-0.848

0.1899

-0.0692

1.6059

-0.4035

2.2852

1.9049

1.6805

0.4207

-0.5548

-1.323

-1.3425

-1.1984

-0.0039

-0.1044

-0.0078

-0.1007

0.2406

1.1747

0.178

-0.5075

1.2388

1.8841

0.9697

1.5975

-0.0915

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0061CDA100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

11.4889

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

139733 1 8718536220932548964

20096714 4 17773331233780130313

24536 1 17604140544934996661

29004967 10 18410019814301184578

5943 1 12902637590593019601

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

127.34

2.62

1.13

0.97

0.39

0.44

-0.04

-0.6

0.24

0.55

0.11

-0.65

-0.01

0.18

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

234.409

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

81.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

6

4

5

2

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

8

1 -0.57

14 0.4

2 -0.34

3 -0.51

4 0.39

5 0.51

6 0.06

7 0.06

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

3

1 1 acceptor

1 2 anion

1 3 acceptor

7

0

0

0

1

1

0

0

1

5