5353329

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

6

6

7

7

8

8

9

9

9

10

11

11

10

5

20

12

5

6

9

19

7

8

10

13

11

14

15

16

17

12

12

18

2

1

1

2

1

1

1

1

2

1

1

1

2

1

1

1

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

2.4524

-2.8039

3.342

-1.9874

-2.8311

-0.6388

0.2021

-0.1326

-2.5579

1.6505

1.1569

2.148

-0.1311

-0.8301

-2.6806

-3.5425

-1.9302

1.4994

-3.805

-2.5618

-1.7002

0.8659

0.7816

-0.3185

0.7104

-0.1199

-1.1011

1.2144

-1.5965

-0.8415

1.5601

0.5451

-2.1075

1.9825

-2.2382

-1.4681

-2.1179

2.5618

0.4492

1.8057

-0.5704

-1.4733

-0.0331

0.3848

-0.0305

0.2562

-0.1133

0.5378

0.7625

-0.2381

0.4569

0.0603

-0.3419

0.8618

-0.1166

1.2269

1.4942

0.6851

0.116

-1.5271

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0051AF7100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

29.0645

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.23

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 18114449128766578855

12716758 59 18113620036806474595

12897270 3 18413394232714190360

12932764 1 17749395827737135691

14325111 11 18410859896992980472

15219456 202 18409452487802455787

16945 1 18131069372206899120

17844478 74 18188502396585922275

19973954 147 18410017649679975729

20201158 50 18411699885074144074

23402655 69 18271232838695105693

23552423 10 18334869298370479914

25 1 18048027481230490381

2748010 2 18412270536036062214

29004967 10 18342183288336053058

3248919 1 18342172245853828665

5084963 1 18189620621143581289

528886 8 18343019995041201024

63268167 104 18272374169759624482

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

219.38

4.58

1.71

0.87

0.56

0.26

-0.18

0.07

-0.52

-0.18

0.04

0.52

-0.1

0.83

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

450.969

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

126

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

3

7

6

2

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.57

10 0.56

11 -0.14

12 0.56

13 0.15

14 0.15

18 0.15

19 0.36

2 -0.3

20 0.4

3 -0.57

4 -0.48

5 -0.45

6 0.1

7 -0.14

8 -0.15

9 0.37

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

1 3 acceptor

6 6 7 8 10 11 12 rings

12

0

0

0

0

0

0

0

1

1