53434225

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

-1

1

1

2

3

4

4

4

5

5

6

6

6

7

7

8

8

8

9

9

9

5

7

10

10

5

6

15

8

11

7

10

12

13

14

9

16

17

18

19

20

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

4

8

11

3

1

6

4

7

10

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

-1.0627

2.054

2.9256

-0.2978

-1.4806

0.8636

0.6929

-2.6872

-3.0722

2.0646

-1.7016

0.9497

1.3077

0.9141

-0.3084

-3.5471

-2.4933

-2.2994

-3.9934

-3.2515

2.0033

-0.6625

-0.7568

-0.5416

0.2916

0.3025

1.626

-0.2007

-1.6165

-0.4454

0.2879

0.4533

2.4127

1.5822

-1.3674

0.4551

-0.1746

-2.3408

-1.9096

-1.6931

0.0239

1.2952

-0.8181

-0.1752

-0.4379

-0.4835

0.2402

0.3484

-0.0449

0.0519

-1.5119

-1.5682

-0.2073

1.3111

-0.7724

0.1615

1.4285

0.2303

0.4695

-1.1223

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

032F577100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

11.2284

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.574

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18343574140385485897

12897270 3 16008754627434751687

12932764 1 17967530177444619781

14128692 85 18334022712897692421

161256 15 18339922735268742236

16945 1 18265609879778814589

20645477 70 18122338253999175439

20653091 64 18337111284015205761

20715346 28 17917982850396741600

20871998 184 18202282459541407743

20871998 22 18342179985332219839

21040471 1 17691403014616925380

23552423 10 18114465664280061053

2748010 2 18339631330543869221

29004967 10 18273493459669639248

5084963 1 17989491805212006219

528862 383 18122337149532774829

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.29

1.8

0.84

0.63

0.79

-0.11

-2.56

-0.05

0.67

-0.06

-0.35

-0.1

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

366.576

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.6

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

1

19

7

17

10

6

16

9

4

13

8

11

3

5

18

12

15

2

14

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.46

10 0.91

15 0.36

2 -0.9

3 -0.9

4 -0.9

5 0.5

6 0.16

7 0.23

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

1 9 hydrophobe

3 2 3 10 anion

5 1 4 5 6 7 rings

10

2

0

2

0

0

0

0

1

1