59049885

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

24

2

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

8

7

12

2

1

7

5

6

11

13

1

1

8

2

6

9

14

1

1

9

3

10

8

15

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

1.1325

-1.6029

-3.1059

3.2729

0.2684

0.4372

1.0583

-1.0322

-1.8145

-1.1052

2.4914

0.5339

1.1039

-1.1243

-1.9651

-1.6565

-1.1214

0.2575

2.9243

2.5333

1.0902

-1.5465

-3.5919

4.1779

1.8118

1.9701

-0.3629

0.2832

-1.7534

0.7236

-0.6129

0.8254

-0.4196

-1.6927

-0.7727

0.8538

-0.6328

0.9992

-0.4281

-2.5683

-1.7754

-1.7466

-1.7222

-0.7317

1.6932

1.8397

-1.1593

0.1645

-0.3673

0.4612

-0.3626

-0.2123

0.2796

0.2432

-0.2034

-0.1761

0.2402

-0.2137

0.3113

1.3281

-1.3013

-1.2549

1.3269

0.1492

-1.3082

1.2999

-0.0222

1.4054

-1.3315

1.4232

-0.0886

0.1228

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0385079D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.3268

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.851

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18409445856362479597

12423570 1 14008557580294806439

14128692 85 18341332313570257958

14325111 11 18339361860095215512

16945 1 18411704300316536946

18185500 45 18336825295022494643

193761 8 17546163464258717163

20871998 184 18130510828726724663

21040471 1 18195810661122836002

23235685 24 18411131437647051319

23402655 69 18195507226917689213

23552423 10 18045218503482483726

241688 4 17977666411579012235

2748010 2 18123472670118816455

5084963 1 18202563981694232075

66348 1 18409728443535109986

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.74

1.9

0.65

1.03

0.28

0.01

-0.12

-0.18

-0.36

0.05

-0.01

0.01

-0.27

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

390.077

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.2

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

7

5

3

4

6

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

4

0

0

0

0

1

1

1