23086936

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

17

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

4

4

4

4

5

6

6

6

7

7

8

8

9

10

9

5

10

11

5

6

11

12

7

13

14

15

8

16

9

17

10

18

1

2

1

3

1

1

1

1

1

1

1

1

2

1

1

1

2

1

4

5

6

11

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

4.0122

0.1019

-3.2403

-1.7925

-0.328

-2.2896

0.5026

1.8621

2.3425

1.4295

-2.6005

-2.0033

-2.1692

-1.7318

-3.3526

0.1235

2.5355

1.7413

-0.5688

-0.5834

-1.4317

0.6648

0.3766

1.189

1.0893

0.7982

-0.1828

-0.8386

-0.5127

1.4575

0.4388

2.0832

1.4513

1.8543

1.3428

-1.6142

-0.0545

-0.8136

0.7458

0.0334

0.0357

-1.3271

0.8853

0.8617

0.0014

-0.8087

0.4406

0.7644

-2.1176

-1.6267

-1.2798

1.5544

1.5182

-1.5017

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0160475800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.0331

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

10219947 1 17418091005778239092

10857977 72 18411134766352109953

11543360 7 17676784118973562350

11769659 78 17822003173557904018

12032990 46 18059866030290322422

12138202 97 17969488334691947189

124424 183 18267854013175778470

12716758 59 18041835087297706337

12932741 1 18337659867429589837

12932764 1 17530680978887350784

15219456 202 18412538846800906193

16945 1 17561078099161039292

17844478 74 18341898501839518553

18534176 82 18261103029035190189

19026448 4 18187079538540387004

19026448 5 17240765052011248756

20201158 50 18343303639171782555

20281407 28 18334582368890856963

20715346 28 18341035402455017136

21061003 4 18131636689989151257

2748010 2 17701522129733842636

29004967 10 18060140916227895392

5084963 1 18335704961366848433

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

218.28

5.51

1.26

1.08

1.7

0.02

0.17

1.56

-0.29

-0.47

-0.11

-0.48

-0.12

0.95

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

439.521

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

127.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

8

6

2

5

7

3

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.18

10 0.16

11 0.36

16 0.15

17 0.15

18 0.15

2 -0.62

3 -0.56

4 0.34

5 0.17

7 -0.15

8 -0.15

9 0.18

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 2 acceptor

1 3 acceptor

1 6 hydrophobe

6 2 5 7 8 9 10 rings

11

1

0

1

0

0

0

0

1

2