12053

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

4

4

4

5

5

5

6

6

7

7

8

8

9

9

10

2

19

3

4

5

6

7

11

12

13

14

15

16

8

17

9

18

10

20

10

21

22

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

2

1

2

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

21

22

2.062

1.5612

0.0697

2.2192

2.1086

-0.623

-0.6326

-2.0178

-2.0275

-2.72

3.3119

1.9639

1.9438

3.2052

1.7585

1.825

-0.1298

-0.1194

1.7554

-2.5579

-2.5747

-3.806

-0.6049

-0.0023

0.0034

1.4006

-0.8471

1.2135

-1.2012

1.2191

-1.1956

0.0145

1.3088

1.9481

2.0014

-0.836

-0.4663

-1.9023

2.1787

-2.1575

-1.5266

2.1608

-2.1332

0.0188

1.2199

0.0042

0.0009

-0.0413

-1.1682

-0.0409

0.0394

-0.0442

0.036

-0.0058

-0.0024

-0.955

0.8336

-1.171

-2.134

-1.0894

-0.0727

0.0829

1.2557

-0.0769

0.0683

-0.0078

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002F1500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

32.2106

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18341324608509666385

12423570 1 12399165688548123800

12524768 44 18412548746832125917

12897270 3 18341621467943323212

12932764 1 17967255273588614869

14325111 11 18410856555709014045

15310529 11 15051726478430330003

15775835 57 18040720220877114516

16945 1 18337953372730762527

19973954 147 18342463629272884548

20201158 50 18202287961415833670

20645464 45 18130777945643244626

21040471 1 18193838137331223061

23552423 10 18260833725652768375

2748010 2 18410857685190337597

29004967 10 16988842774005777922

3248919 1 18131347501319683461

369184 2 18040708182315678017

5084963 1 18059861610272927115

8030462 33 17822013107453073983

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

199.93

3.82

1.51

0.85

0.16

0.19

-0.02

0.09

0.12

0.09

0.07

-0.49

-0.18

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

409.733

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

116.9

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

14

1 -0.68

10 -0.15

17 0.15

18 0.15

19 0.4

2 0.42

20 0.15

21 0.15

22 0.15

3 -0.14

6 -0.15

7 -0.15

8 -0.15

9 -0.15

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

4

1 1 acceptor

1 1 donor

3 2 4 5 hydrophobe

6 3 6 7 8 9 10 rings

10

0

0

0

0

0

0

0

1

1