6796974

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

7

7

7

7

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

7

7

7

8

8

11

12

12

12

10

8

11

9

11

5

9

6

14

12

15

10

19

20

9

10

13

16

17

18

2

2

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

4

-1

5

9

3

8

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

3.3153

1.9534

-0.288

-0.9712

-2.2152

-3.1769

1.4856

1.3838

-0.064

2.1678

0.9135

-4.5041

1.1197

-2.2871

-3.1039

-4.628

-4.7118

-5.2579

1.9188

0.5365

1.087

-1.3335

-1.7759

0.4724

-0.0428

0.9095

2.1518

-0.1777

-0.4318

1.065

-2.2537

0.3297

-3.329

-0.904

1.7481

-0.5677

0.0769

1.0543

3.0689

2.089

-0.4439

0.1703

0.0206

-0.2229

-0.283

0.17

0.4781

0.0265

-0.0723

-0.011

0.1603

0.0072

0.2667

0.2598

-0.4048

0.6234

-1.0385

0.3315

0.5052

0.8325

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0067B6AE00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.0517

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.937

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10980938 120 18411698751450847145

11471102 20 18410570652605099645

13380535 76 18408321115928222338

14251717 144 18410849937280280151

14325111 11 18410011039920278071

15501101 241 18187931612548875549

15775835 57 18411983584954859381

170605 34 18334576836920076155

20606313 2 18410571751921639421

20645477 70 18339073775644202895

20871998 22 17838335177253200590

21040471 1 18265328589775549126

21524375 3 18337387240043161542

23402655 69 18341887464459383317

2748010 2 17979074113212454108

449060 62 18410578375061909709

53812653 166 18411980303726458728

7364860 26 18341614754772562278

81228 2 17470999749777337674

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

211.2

5.66

2.06

0.61

7.36

0.51

0

-2.46

-0.17

-1.5

0.22

-0.05

-0.04

-0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

432.395

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

5

7

11

3

10

8

6

4

2

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.57

10 0.63

11 0.6

12 0.27

13 0.06

14 0.36

15 0.36

19 0.37

2 -0.66

20 0.37

3 -0.66

4 -0.5

5 -0.31

6 -0.63

7 -0.8

8 0.45

9 0.66

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 1 acceptor

1 2 acceptor

1 6 donor

1 7 donor

3 2 3 11 cation

3 3 4 9 cation

5 2 3 8 9 11 rings

12

0

0

0

1

0

1

0

1

22