59949572

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

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

5

5

6

6

6

7

7

7

8

10

11

8

11

9

20

9

10

11

6

7

9

12

8

13

14

15

16

17

10

18

19

1

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

2

1

1

5

6

7

9

12

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

-2.2088

3.1749

3.3727

-3.1891

1.2671

0.31

1.0569

-1.1476

2.7004

-1.8444

-3.4922

1.1137

0.5275

0.5068

1.1196

0.0828

1.825

-1.4186

-4.4948

4.1017

-1.222

1.3455

-0.9125

0.8011

0.1274

0.0052

-0.9878

0.0637

0.0994

1.0448

-0.3648

1.0833

-0.9201

0.8228

-1.9771

-0.9032

-0.944

1.968

-0.7684

1.3234

-0.7909

-0.3439

-0.2315

0.4855

0.4253

-0.7718

1.4522

-0.3881

-0.0818

0.2855

-0.0405

0.9428

-1.322

-1.4784

0.9855

1.9438

2.2325

0.6558

-0.0054

-0.6646

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0392C20400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.61

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 16588025714458106598

107287 299 16515687706390255994

10857977 72 17775275102050837699

11062470 55 10881404235512385223

124424 183 16415476013100159414

12932764 1 17968086499936436341

14325111 11 18343584048832839756

15775835 57 18408324384493039713

170605 34 18334295396424429584

18186145 218 18113336418735814334

190213 19 18409445890569080829

19422 9 18412265042651447950

20201158 50 16128659634724286631

20279233 1 15626220217216337534

20645464 45 17060625486406173735

20645477 70 16951388954578962227

20711983 171 18060143136731437637

20871998 184 17845938558315972951

21061003 4 16370733616733270965

23235685 24 17703506614951449969

23402539 116 17632568328546816493

3248919 1 18271230686256827846

369184 2 17967807228784337581

5084963 1 16773790446033551919

581208 293 17385439938375846994

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.5

5.97

1.21

1

0.78

0.01

-0.23

-0.26

0.31

-0.11

0.01

0.14

0.22

-0.57

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

417.622

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

130.4

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

20

21

13

6

14

12

11

19

5

2

17

9

3

15

8

7

16

22

4

10

18

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.08

10 0.08

11 0.23

18 0.15

19 0.15

2 -0.65

20 0.5

3 -0.57

4 -0.57

5 0.06

6 0.18

8 -0.14

9 0.66

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 7 hydrophobe

3 2 3 9 anion

5 1 4 8 10 11 rings

11

1

1

0

0

0

0

0

1

1