7276

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

4

4

5

5

6

6

7

7

8

8

9

2

3

3

4

10

11

12

5

6

7

13

8

14

9

15

9

16

17

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

2

1

3

4

10

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

2.54

1.686

2.6168

0.2261

-0.3056

-0.6087

-1.6722

-1.9753

-2.5069

1.9686

3.5014

2.2184

0.3239

-0.2044

-2.0867

-2.6254

-3.571

0.7357

-0.3364

-0.4769

-0.1557

1.1268

-1.2696

1.2955

-1.101

0.1815

-0.8519

-1.0884

-0.4598

2.0095

-2.2731

2.2941

-1.9682

0.3128

0.0803

0.4813

-0.6805

0.243

0.1083

0.1544

-0.1147

-0.0688

-0.2033

1.3945

-0.556

-1.687

0.18

0.2577

-0.2179

-0.1378

-0.3767

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001C6C00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

19.9064

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18339631364697431161

12716758 59 18411699850777865162

12897270 3 18411419509772617550

12932764 1 17967531246701630808

13024252 1 17530687614843652315

14325111 11 18410011000854232656

14390081 3 18409726266113434400

16714656 1 18410573981093886663

16945 1 18409163303354089587

19973954 147 18412547621682835848

20201158 50 18059859424372177958

20645464 45 17988063565561945738

20653085 51 18263658289478304976

21040471 1 18265889151373739105

21293036 1 18336252518679558199

23552423 10 18260830354277826098

2748010 2 18049434039885407007

29004967 10 16559029389526038546

369184 2 18409164406981356099

5084963 1 18271525308091384800

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

179.35

3.79

1.36

0.7

1.41

0.03

-0.02

0.04

-0.54

-0.53

0.01

0.15

-0.04

0.09

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

376.002

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

102.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.3

10 0.1

11 0.1

12 0.1

13 0.15

14 0.15

15 0.15

16 0.15

17 0.15

2 0.08

3 -0.05

4 -0.03

5 -0.15

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

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

1 1 acceptor

6 4 5 6 7 8 9 rings

9

1

0

1

0

0

0

0

1

1