31236

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

3

4

4

5

5

6

6

7

7

8

8

9

9

10

3

4

5

20

5

11

12

6

7

13

14

8

15

9

16

10

17

10

18

19

1

1

1

1

1

1

1

2

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

1.0591

3.8513

1.8807

-0.2875

3.2144

-0.8516

-1.1034

-2.2316

-2.4835

-3.0476

1.4313

2.0307

3.8706

3.0738

-0.256

-0.6697

-2.6722

-3.1188

-4.1223

3.9963

-0.3353

-0.4617

0.7397

-0.1801

0.1833

1.0939

-1.295

1.253

-1.1359

0.1381

1.2664

1.4353

0.9738

-0.5669

1.9847

-2.2899

2.2441

-2.004

0.2619

0.2078

0.2678

0.451

-0.185

0.1447

-0.6452

0.2106

-0.0471

0.0844

-0.1734

-0.1077

-1.036

0.6485

-1.0208

-1.4292

0.3863

-0.0993

0.1419

-0.3225

-0.2045

1.1411

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00007A0400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.9906

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.301

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 13614522952253285856

12716758 59 18412821417088969611

12897270 3 18412545435301544893

12932764 1 18409452505056229976

13024252 1 16225767428390659465

14144814 61 18335421257655370194

14325111 11 18410013238790669732

20201158 50 17989210338946595190

20279233 1 17418376887402023142

20645464 45 17704070698507134203

20871998 184 18130513049467481343

23402539 116 18201428169472472853

23552423 10 18117559745597690709

3248919 1 17418104221250346448

369184 2 18410857689379783697

6333449 129 18272087197367264477

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.06

5.64

1.3

0.68

4.74

0

-0.03

-0.29

-0.27

-0.78

0.01

0.16

0

-0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

392.261

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

113.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

3

6

8

2

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.36

10 -0.15

15 0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.68

20 0.4

3 0.28

4 0.08

5 0.28

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

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 2 acceptor

1 2 donor

6 4 6 7 8 9 10 rings

10

0

0

0

0

0

0

0

1

1